Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86733/Gau-9611.inp" -scrdir="/home/scan-user-1/run/86733/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9612. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6381508.cx1b/rwf ---------------------------------------------------------------------- # opt=vtight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- [N(CH3)3(CH2OH)]+ optimisation frequency ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.42623 -1.4918 0. C 0.06378 -0.79885 1.20025 H -0.29128 0.21053 1.19927 H -0.29449 -1.30211 2.0739 H 1.13378 -0.80055 1.20123 C -1.89623 -1.49179 0. H -2.25288 -0.48298 0.00042 H -2.2529 -1.99582 -0.87386 H -2.2529 -1.99655 0.87344 C 0.06375 -2.87774 0. H -0.29316 -3.38222 -0.8735 H 1.13375 -2.87775 -0.00029 H -0.29268 -3.38205 0.8738 C 0.06378 -0.79885 -1.20025 H -0.34312 0.24154 -1.19285 H -0.3425 -1.32589 -2.09756 O 1.49344 -0.78289 -1.22681 H 1.79422 -0.32708 -2.01634 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(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 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(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.1171 estimate D2E/DX2 ! ! R15 R(14,16) 1.1171 estimate D2E/DX2 ! ! R16 R(14,17) 1.43 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 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(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.191 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.1922 estimate D2E/DX2 ! ! A27 A(1,14,17) 110.7128 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.193 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.7248 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.7282 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9761 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0239 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0239 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9761 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9833 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9834 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9834 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0166 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -61.5233 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -178.5192 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.9763 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 58.4767 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -58.5192 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9763 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 178.4767 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 61.4808 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -60.0237 estimate D2E/DX2 ! ! D37 D(1,14,17,18) 179.9995 estimate D2E/DX2 ! ! D38 D(15,14,17,18) -60.006 estimate D2E/DX2 ! ! D39 D(16,14,17,18) 60.0012 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 -0.426230 -1.491803 0.000000 2 6 0 0.063779 -0.798845 1.200250 3 1 0 -0.291277 0.210528 1.199273 4 1 0 -0.294490 -1.302113 2.073900 5 1 0 1.133777 -0.800552 1.201229 6 6 0 -1.896230 -1.491785 0.000000 7 1 0 -2.252883 -0.482975 0.000421 8 1 0 -2.252902 -1.995819 -0.873862 9 1 0 -2.252903 -1.996548 0.873441 10 6 0 0.063754 -2.877738 0.000000 11 1 0 -0.293159 -3.382221 -0.873505 12 1 0 1.133754 -2.877751 -0.000293 13 1 0 -0.292680 -3.382053 0.873798 14 6 0 0.063779 -0.798845 -1.200250 15 1 0 -0.343123 0.241536 -1.192849 16 1 0 -0.342496 -1.325887 -2.097563 17 8 0 1.493443 -0.782890 -1.226808 18 1 0 1.794220 -0.327076 -2.016344 --------------------------------------------------------------------- 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 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627982 2.401269 2.967424 3.607252 8 H 2.086720 3.331921 3.607468 3.606370 4.147802 9 H 2.086720 2.628366 2.970745 2.399734 3.606585 10 C 1.470000 2.400500 3.331920 2.629067 2.627281 11 H 2.086720 3.331921 4.147802 3.607499 3.606339 12 H 2.086720 2.628307 3.606541 2.970655 2.399669 13 H 2.086720 2.628040 3.607294 2.401332 2.967514 14 C 1.470000 2.400500 2.627282 3.331921 2.629068 15 H 2.105768 2.641001 2.392884 3.613429 2.999798 16 H 2.105780 3.364283 3.637625 4.171807 3.652039 17 O 2.385950 2.816879 3.171431 3.789588 2.454595 18 H 3.217550 3.682861 3.870207 4.695051 3.318605 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628366 2.627982 0.000000 11 H 2.628040 3.606923 2.400564 2.968587 1.070000 12 H 3.331921 4.147802 3.606988 3.606850 1.070000 13 H 2.628308 3.606915 2.969584 2.400437 1.070000 14 C 2.400500 2.628366 2.627982 3.331921 2.400500 15 H 2.615230 2.365585 2.958846 3.595251 3.364269 16 H 2.615603 2.960003 2.365566 3.595316 2.640653 17 O 3.673891 3.953607 3.953590 4.463084 2.817350 18 H 4.363669 4.524454 4.524286 5.245683 3.683210 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628307 2.628040 3.331921 0.000000 15 H 3.638144 3.651480 4.171806 1.117146 0.000000 16 H 2.393588 2.997688 3.613763 1.117140 1.809785 17 O 3.173845 2.454009 3.789251 1.430000 2.103230 18 H 3.872615 3.317623 4.694779 1.970533 2.360020 16 17 18 16 H 0.000000 17 O 2.103267 0.000000 18 H 2.360037 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): 4.8203916 2.7467406 2.7413569 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 289.4187741496 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= 4.46D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.383695043 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33779 -14.64945 -10.47303 -10.41054 -10.39995 Alpha occ. eigenvalues -- -10.39994 -1.24253 -1.18949 -0.93980 -0.93566 Alpha occ. eigenvalues -- -0.92178 -0.80413 -0.73180 -0.71307 -0.71204 Alpha occ. eigenvalues -- -0.66994 -0.64032 -0.61319 -0.59516 -0.59166 Alpha occ. eigenvalues -- -0.58083 -0.57931 -0.57702 -0.53795 -0.46199 Alpha virt. eigenvalues -- -0.11867 -0.09152 -0.06495 -0.05888 -0.04776 Alpha virt. eigenvalues -- -0.04065 -0.02357 -0.01284 -0.00844 -0.00454 Alpha virt. eigenvalues -- 0.00262 0.00557 0.02107 0.02396 0.04360 Alpha virt. eigenvalues -- 0.05565 0.05724 0.29140 0.29881 0.30420 Alpha virt. eigenvalues -- 0.32239 0.32574 0.39660 0.42522 0.42998 Alpha virt. eigenvalues -- 0.47253 0.52402 0.55929 0.56162 0.58316 Alpha virt. eigenvalues -- 0.61979 0.63194 0.63199 0.68108 0.68958 Alpha virt. eigenvalues -- 0.69503 0.69916 0.71606 0.72245 0.73498 Alpha virt. eigenvalues -- 0.73735 0.74398 0.75390 0.79208 0.79776 Alpha virt. eigenvalues -- 0.84929 0.89217 1.00456 1.03897 1.12082 Alpha virt. eigenvalues -- 1.15625 1.27914 1.30021 1.30162 1.32058 Alpha virt. eigenvalues -- 1.32179 1.43163 1.45530 1.56006 1.63649 Alpha virt. eigenvalues -- 1.63750 1.64943 1.65192 1.66491 1.70238 Alpha virt. eigenvalues -- 1.70914 1.72236 1.78469 1.78509 1.83061 Alpha virt. eigenvalues -- 1.83895 1.85116 1.88398 1.89900 1.91247 Alpha virt. eigenvalues -- 1.93248 1.94361 1.94573 1.94842 1.97273 Alpha virt. eigenvalues -- 1.97961 2.09466 2.10927 2.16777 2.21310 Alpha virt. eigenvalues -- 2.24257 2.24719 2.36011 2.36541 2.42660 Alpha virt. eigenvalues -- 2.44621 2.46381 2.48879 2.49492 2.51158 Alpha virt. eigenvalues -- 2.51985 2.52566 2.56453 2.64206 2.69929 Alpha virt. eigenvalues -- 2.71201 2.73288 2.76348 2.78764 2.80713 Alpha virt. eigenvalues -- 2.80868 2.84812 3.02040 3.06766 3.09582 Alpha virt. eigenvalues -- 3.09915 3.20946 3.24899 3.26423 3.26687 Alpha virt. eigenvalues -- 3.28214 3.29164 3.36560 3.37872 3.81726 Alpha virt. eigenvalues -- 4.04889 4.34357 4.35146 4.35883 4.36001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.810223 0.239590 -0.030209 -0.029930 -0.028015 0.254137 2 C 0.239590 4.945633 0.391374 0.394141 0.394292 -0.048056 3 H -0.030209 0.391374 0.505961 -0.024837 -0.021451 -0.003680 4 H -0.029930 0.394141 -0.024837 0.503361 -0.022648 -0.004146 5 H -0.028015 0.394292 -0.021451 -0.022648 0.465171 0.004159 6 C 0.254137 -0.048056 -0.003680 -0.004146 0.004159 4.918827 7 H -0.029898 -0.004169 0.003498 -0.000530 0.000023 0.392358 8 H -0.029896 0.004905 0.000008 0.000071 -0.000226 0.392351 9 H -0.028181 -0.003745 -0.000492 0.003381 0.000057 0.396164 10 C 0.239622 -0.053706 0.004632 -0.004066 -0.003148 -0.048054 11 H -0.030216 0.004633 -0.000258 0.000055 0.000068 -0.003678 12 H -0.028024 -0.003163 0.000067 -0.000515 0.003077 0.004159 13 H -0.029926 -0.004052 0.000056 0.003265 -0.000520 -0.004149 14 C 0.225050 -0.045586 -0.002642 0.004718 -0.006159 -0.047330 15 H -0.037468 -0.009734 0.004427 -0.000032 -0.000226 -0.002159 16 H -0.037468 0.005891 -0.000082 -0.000171 0.000304 -0.002178 17 O -0.047512 -0.001538 -0.000826 0.000185 0.009681 0.001936 18 H 0.004077 0.000190 -0.000020 -0.000002 -0.000225 -0.000118 7 8 9 10 11 12 1 N -0.029898 -0.029896 -0.028181 0.239622 -0.030216 -0.028024 2 C -0.004169 0.004905 -0.003745 -0.053706 0.004633 -0.003163 3 H 0.003498 0.000008 -0.000492 0.004632 -0.000258 0.000067 4 H -0.000530 0.000071 0.003381 -0.004066 0.000055 -0.000515 5 H 0.000023 -0.000226 0.000057 -0.003148 0.000068 0.003077 6 C 0.392358 0.392351 0.396164 -0.048054 -0.003678 0.004159 7 H 0.499027 -0.024212 -0.022912 0.004905 0.000009 -0.000226 8 H -0.024212 0.499039 -0.022912 -0.004185 0.003501 0.000022 9 H -0.022912 -0.022912 0.487573 -0.003728 -0.000496 0.000057 10 C 0.004905 -0.004185 -0.003728 4.945705 0.391375 0.394274 11 H 0.000009 0.003501 -0.000496 0.391375 0.505988 -0.021461 12 H -0.000226 0.000022 0.000057 0.394274 -0.021461 0.465150 13 H 0.000069 -0.000526 0.003377 0.394150 -0.024833 -0.022639 14 C -0.003436 -0.003425 0.004178 -0.045578 -0.002652 -0.006162 15 H 0.004889 -0.000909 -0.000068 0.005886 -0.000083 0.000307 16 H -0.000905 0.004893 -0.000069 -0.009721 0.004424 -0.000232 17 O -0.000005 -0.000005 -0.000074 -0.001597 -0.000818 0.009723 18 H -0.000003 -0.000003 0.000003 0.000192 -0.000020 -0.000227 13 14 15 16 17 18 1 N -0.029926 0.225050 -0.037468 -0.037468 -0.047512 0.004077 2 C -0.004052 -0.045586 -0.009734 0.005891 -0.001538 0.000190 3 H 0.000056 -0.002642 0.004427 -0.000082 -0.000826 -0.000020 4 H 0.003265 0.004718 -0.000032 -0.000171 0.000185 -0.000002 5 H -0.000520 -0.006159 -0.000226 0.000304 0.009681 -0.000225 6 C -0.004149 -0.047330 -0.002159 -0.002178 0.001936 -0.000118 7 H 0.000069 -0.003436 0.004889 -0.000905 -0.000005 -0.000003 8 H -0.000526 -0.003425 -0.000909 0.004893 -0.000005 -0.000003 9 H 0.003377 0.004178 -0.000068 -0.000069 -0.000074 0.000003 10 C 0.394150 -0.045578 0.005886 -0.009721 -0.001597 0.000192 11 H -0.024833 -0.002652 -0.000083 0.004424 -0.000818 -0.000020 12 H -0.022639 -0.006162 0.000307 -0.000232 0.009723 -0.000227 13 H 0.503316 0.004717 -0.000172 -0.000031 0.000184 -0.000002 14 C 0.004717 4.747483 0.384697 0.384705 0.239168 -0.017346 15 H -0.000172 0.384697 0.572457 -0.042746 -0.035094 -0.002052 16 H -0.000031 0.384705 -0.042746 0.572437 -0.035080 -0.002052 17 O 0.000184 0.239168 -0.035094 -0.035080 8.091070 0.299618 18 H -0.000002 -0.017346 -0.002052 -0.002052 0.299618 0.357237 Mulliken charges: 1 1 N -0.385958 2 C -0.206899 3 H 0.174475 4 H 0.177701 5 H 0.205788 6 C -0.200545 7 H 0.181519 8 H 0.181510 9 H 0.187886 10 C -0.206958 11 H 0.174461 12 H 0.205811 13 H 0.177716 14 C 0.185598 15 H 0.158078 16 H 0.158081 17 O -0.529018 18 H 0.360753 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.385958 2 C 0.351064 6 C 0.350370 10 C 0.351030 14 C 0.501758 17 O -0.168265 Electronic spatial extent (au): = 938.3971 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3747 Y= -6.3926 Z= -1.3393 Tot= 6.9496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9714 YY= -21.2747 ZZ= -26.1983 XY= 4.9550 XZ= -2.4475 YZ= -0.9988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1566 YY= 4.5401 ZZ= -0.3835 XY= 4.9550 XZ= -2.4475 YZ= -0.9988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5982 YYY= 111.5289 ZZZ= 7.4275 XYY= -2.6309 XXY= 43.9421 XXZ= 1.3241 XZZ= 13.0762 YZZ= 43.7763 YYZ= 8.4324 XYZ= -1.7287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.9561 YYYY= -504.4226 ZZZZ= -192.2502 XXXY= -24.4128 XXXZ= 17.4586 YYYX= -31.0680 YYYZ= -16.9495 ZZZX= 6.9961 ZZZY= -13.6564 XXYY= -138.2771 XXZZ= -66.8408 YYZZ= -130.3104 XXYZ= -8.0580 YYXZ= 12.9326 ZZXY= -7.2577 N-N= 2.894187741496D+02 E-N=-1.241078349751D+03 KE= 2.870396624106D+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 0.008522909 -0.001329089 0.002306253 2 6 0.007060484 0.005954049 0.011770616 3 1 -0.005253201 0.013835714 -0.000406816 4 1 -0.005787275 -0.007428116 0.011116301 5 1 0.013465359 0.000335035 -0.001341931 6 6 -0.009297839 0.002548810 -0.004397962 7 1 -0.005086312 0.014031304 0.000327032 8 1 -0.005089438 -0.007289468 -0.011999598 9 1 -0.003340009 -0.006870347 0.011888178 10 6 0.007049903 -0.013180322 0.000723244 11 1 -0.005276420 -0.006568362 -0.012168909 12 1 0.013470415 0.000995120 -0.000972079 13 1 -0.005765917 -0.005904719 0.012001336 14 6 0.017417100 0.026692632 -0.046225979 15 1 0.002135179 -0.012160894 0.002566334 16 1 0.002134891 0.003857423 0.011811473 17 8 -0.026795865 -0.011302680 0.019560655 18 1 0.000436036 0.003783911 -0.006558148 ------------------------------------------------------------------- Cartesian Forces: Max 0.046225979 RMS 0.011603969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026679701 RMS 0.008311469 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 0.05284 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06310 0.11225 0.13809 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 --- 0.22060 0.31855 0.31856 0.35740 0.35740 Eigenvalues --- 0.35740 0.35740 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=-1.74551331D-02 EMin= 7.65814487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04195268 RMS(Int)= 0.00125291 Iteration 2 RMS(Cart)= 0.00131466 RMS(Int)= 0.00043484 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00043483 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02641 0.00000 0.07044 0.07044 2.84834 R2 2.77790 0.02281 0.00000 0.06086 0.06086 2.83876 R3 2.77790 0.02641 0.00000 0.07045 0.07045 2.84834 R4 2.77790 0.01895 0.00000 0.05056 0.05056 2.82846 R5 2.02201 0.01479 0.00000 0.03796 0.03796 2.05997 R6 2.02201 0.01451 0.00000 0.03722 0.03722 2.05923 R7 2.02201 0.01346 0.00000 0.03454 0.03454 2.05655 R8 2.02201 0.01492 0.00000 0.03829 0.03829 2.06030 R9 2.02201 0.01493 0.00000 0.03831 0.03831 2.06031 R10 2.02201 0.01406 0.00000 0.03607 0.03607 2.05808 R11 2.02201 0.01479 0.00000 0.03795 0.03795 2.05996 R12 2.02201 0.01347 0.00000 0.03456 0.03456 2.05657 R13 2.02201 0.01450 0.00000 0.03721 0.03721 2.05922 R14 2.11110 -0.01209 0.00000 -0.03597 -0.03597 2.07513 R15 2.11109 -0.01208 0.00000 -0.03596 -0.03596 2.07513 R16 2.70231 -0.02668 0.00000 -0.06243 -0.06243 2.63988 R17 1.81414 0.00733 0.00000 0.01281 0.01281 1.82694 A1 1.91063 0.00103 0.00000 0.00840 0.00836 1.91899 A2 1.91063 -0.00088 0.00000 0.00017 0.00011 1.91075 A3 1.91063 0.00052 0.00000 0.00104 0.00106 1.91170 A4 1.91063 0.00103 0.00000 0.00841 0.00836 1.91899 A5 1.91063 -0.00221 0.00000 -0.01907 -0.01905 1.89159 A6 1.91063 0.00052 0.00000 0.00105 0.00108 1.91171 A7 1.91063 -0.00041 0.00000 -0.00328 -0.00330 1.90733 A8 1.91063 -0.00141 0.00000 -0.00745 -0.00746 1.90317 A9 1.91063 -0.00098 0.00000 -0.00510 -0.00511 1.90552 A10 1.91063 0.00076 0.00000 0.00338 0.00336 1.91400 A11 1.91063 0.00052 0.00000 0.00195 0.00194 1.91257 A12 1.91063 0.00153 0.00000 0.01050 0.01049 1.92112 A13 1.91063 0.00055 0.00000 0.00392 0.00390 1.91453 A14 1.91063 0.00055 0.00000 0.00393 0.00392 1.91455 A15 1.91063 -0.00230 0.00000 -0.01463 -0.01464 1.89600 A16 1.91063 0.00003 0.00000 0.00350 0.00347 1.91410 A17 1.91063 0.00059 0.00000 0.00164 0.00164 1.91227 A18 1.91063 0.00059 0.00000 0.00165 0.00164 1.91228 A19 1.91063 -0.00042 0.00000 -0.00331 -0.00333 1.90731 A20 1.91063 -0.00098 0.00000 -0.00510 -0.00511 1.90552 A21 1.91063 -0.00141 0.00000 -0.00745 -0.00746 1.90317 A22 1.91063 0.00053 0.00000 0.00201 0.00199 1.91263 A23 1.91063 0.00076 0.00000 0.00338 0.00336 1.91399 A24 1.91063 0.00152 0.00000 0.01047 0.01046 1.92109 A25 1.88829 0.00242 0.00000 -0.00311 -0.00272 1.88557 A26 1.88831 0.00242 0.00000 -0.00310 -0.00271 1.88560 A27 1.93230 -0.02256 0.00000 -0.10088 -0.10128 1.83102 A28 1.88832 -0.00040 0.00000 0.02130 0.02014 1.90847 A29 1.93251 0.00916 0.00000 0.04323 0.04136 1.97387 A30 1.93257 0.00915 0.00000 0.04319 0.04132 1.97389 A31 1.91114 -0.00355 0.00000 -0.02002 -0.02002 1.89111 D1 -1.04914 0.00118 0.00000 0.01682 0.01682 -1.03232 D2 1.04526 0.00099 0.00000 0.01439 0.01439 1.05965 D3 3.13965 0.00139 0.00000 0.01956 0.01956 -3.12397 D4 3.13965 -0.00017 0.00000 0.00127 0.00127 3.14093 D5 -1.04914 -0.00036 0.00000 -0.00116 -0.00115 -1.05028 D6 1.04526 0.00004 0.00000 0.00402 0.00402 1.04928 D7 1.04526 -0.00059 0.00000 -0.00076 -0.00077 1.04449 D8 3.13965 -0.00078 0.00000 -0.00319 -0.00319 3.13646 D9 -1.04914 -0.00037 0.00000 0.00199 0.00198 -1.04716 D10 1.04678 -0.00045 0.00000 -0.00983 -0.00987 1.03691 D11 3.14118 0.00026 0.00000 -0.00074 -0.00077 3.14041 D12 -1.04761 -0.00009 0.00000 -0.00528 -0.00531 -1.05293 D13 3.14118 -0.00027 0.00000 0.00068 0.00070 -3.14131 D14 -1.04761 0.00044 0.00000 0.00976 0.00981 -1.03781 D15 1.04678 0.00009 0.00000 0.00523 0.00526 1.05204 D16 -1.04762 -0.00036 0.00000 -0.00457 -0.00457 -1.05219 D17 1.04678 0.00035 0.00000 0.00452 0.00453 1.05131 D18 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14116 D19 3.14130 0.00018 0.00000 -0.00105 -0.00105 3.14025 D20 -1.04749 -0.00003 0.00000 -0.00374 -0.00374 -1.05123 D21 1.04691 0.00037 0.00000 0.00140 0.00139 1.04830 D22 1.04691 -0.00117 0.00000 -0.01659 -0.01659 1.03031 D23 3.14130 -0.00138 0.00000 -0.01928 -0.01928 3.12202 D24 -1.04749 -0.00098 0.00000 -0.01415 -0.01415 -1.06164 D25 -1.04749 0.00059 0.00000 0.00097 0.00098 -1.04651 D26 1.04691 0.00038 0.00000 -0.00172 -0.00171 1.04520 D27 3.14130 0.00078 0.00000 0.00342 0.00342 -3.13846 D28 -1.07378 0.00084 0.00000 0.01161 0.01112 -1.06267 D29 -3.11575 -0.00128 0.00000 -0.01022 -0.00977 -3.12552 D30 1.04678 -0.00022 0.00000 0.00072 0.00070 1.04748 D31 1.02061 0.00106 0.00000 0.01086 0.01039 1.03100 D32 -1.02135 -0.00106 0.00000 -0.01097 -0.01050 -1.03185 D33 3.14118 0.00000 0.00000 -0.00003 -0.00003 3.14115 D34 3.11501 0.00128 0.00000 0.01012 0.00967 3.12467 D35 1.07304 -0.00084 0.00000 -0.01171 -0.01122 1.06182 D36 -1.04761 0.00022 0.00000 -0.00077 -0.00075 -1.04836 D37 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D38 -1.04730 -0.00575 0.00000 -0.04169 -0.04346 -1.09076 D39 1.04722 0.00575 0.00000 0.04168 0.04344 1.09066 Item Value Threshold Converged? Maximum Force 0.026680 0.000002 NO RMS Force 0.008311 0.000001 NO Maximum Displacement 0.144254 0.000006 NO RMS Displacement 0.042063 0.000004 NO Predicted change in Energy=-9.240597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.424866 -1.486461 -0.009268 2 6 0 0.088313 -0.771981 1.214681 3 1 0 -0.284021 0.252546 1.216020 4 1 0 -0.265681 -1.291942 2.104495 5 1 0 1.176380 -0.764616 1.194443 6 6 0 -1.927069 -1.485213 -0.011353 7 1 0 -2.293651 -0.458436 -0.006741 8 1 0 -2.293714 -2.001804 -0.898706 9 1 0 -2.276701 -2.001309 0.881684 10 6 0 0.088254 -2.903695 -0.016029 11 1 0 -0.285803 -3.417710 -0.901552 12 1 0 1.176298 -2.889898 -0.034560 13 1 0 -0.264058 -3.413673 0.880201 14 6 0 0.049384 -0.776656 -1.238718 15 1 0 -0.351880 0.245295 -1.217386 16 1 0 -0.351183 -1.306590 -2.113111 17 8 0 1.443647 -0.819572 -1.163253 18 1 0 1.804487 -0.371126 -1.940008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507277 0.000000 3 H 2.131974 1.090087 0.000000 4 H 2.128655 1.089698 1.781901 0.000000 5 H 2.129311 1.088280 1.779847 1.784883 0.000000 6 C 1.502205 2.464472 2.688095 2.697105 3.406552 7 H 2.132885 2.695169 2.457489 3.043799 3.684794 8 H 2.132902 3.413637 3.686872 3.692701 4.237152 9 H 2.118527 2.686154 3.026948 2.458184 3.681167 10 C 1.507279 2.461474 3.408576 2.686938 2.687921 11 H 2.131955 3.408560 4.237321 3.681794 3.683759 12 H 2.129319 2.688845 3.683943 3.034521 2.455050 13 H 2.128653 2.685997 3.681622 2.449620 3.031685 14 C 1.496757 2.453712 2.682565 3.397331 2.681518 15 H 2.112783 2.672746 2.434363 3.661342 3.028600 16 H 2.112803 3.398994 3.676755 4.218498 3.683354 17 O 2.295160 2.737474 3.129731 3.717945 2.373433 18 H 3.153052 3.613585 3.835537 4.635893 3.220890 6 7 8 9 10 6 C 0.000000 7 H 1.090263 0.000000 8 H 1.090271 1.782578 0.000000 9 H 1.089088 1.780461 1.780472 0.000000 10 C 2.464475 3.413626 2.695607 2.685740 0.000000 11 H 2.687146 3.686386 2.456930 3.024863 1.090083 12 H 3.406547 4.237136 3.684622 3.681344 1.088289 13 H 2.698043 3.693147 3.045881 2.458761 1.089692 14 C 2.432045 2.666241 2.665840 3.377358 2.453727 15 H 2.632563 2.394028 2.986925 3.627431 3.398987 16 H 2.633003 2.988199 2.394060 3.627540 2.672378 17 O 3.623766 3.928783 3.928807 4.406728 2.738026 18 H 4.345734 4.532094 4.531960 5.222598 3.614008 11 12 13 14 15 11 H 0.000000 12 H 1.779887 0.000000 13 H 1.781890 1.784868 0.000000 14 C 2.683504 2.680620 3.397341 0.000000 15 H 3.677189 3.682912 4.218487 1.098113 0.000000 16 H 2.434949 3.026621 3.661599 1.098110 1.791833 17 O 3.132060 2.373115 3.717704 1.396963 2.088250 18 H 3.837886 3.220181 4.635682 1.933041 2.356284 16 17 18 16 H 0.000000 17 O 2.088260 0.000000 18 H 2.356262 0.966776 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): 4.5972388 2.7799970 2.7713211 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 287.2733725178 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= 4.54D-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= -0.009921 -0.003056 0.005291 Rot= 0.999999 -0.000001 0.000901 0.000521 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.392420130 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.005186066 -0.002133435 0.003685203 2 6 0.002387854 0.002216064 0.005550884 3 1 -0.001083321 0.000056182 -0.001065339 4 1 -0.001160518 -0.001057029 -0.000788247 5 1 -0.000616684 -0.000533631 -0.001339882 6 6 -0.004318981 -0.000745032 0.001296156 7 1 0.001121212 0.000657255 0.000301873 8 1 0.001120428 -0.000589547 -0.000419871 9 1 -0.000112210 -0.000275713 0.000477353 10 6 0.002382603 -0.005916119 0.000851199 11 1 -0.001079812 0.000896601 -0.000579944 12 1 -0.000616139 0.001429862 -0.000200464 13 1 -0.001163237 0.001210590 0.000520096 14 6 0.010642065 0.003528922 -0.006110280 15 1 -0.000885175 -0.000872873 0.001730783 16 1 -0.000880670 -0.001064394 0.001620886 17 8 -0.004150210 0.003164772 -0.005482810 18 1 0.003598862 0.000027524 -0.000047595 ------------------------------------------------------------------- Cartesian Forces: Max 0.010642065 RMS 0.002757856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011715290 RMS 0.002064561 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.73D-03 DEPred=-9.24D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1824D-01 Trust test= 9.44D-01 RLast= 2.39D-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 --- 0.05092 0.05170 0.05282 0.05963 0.06030 Eigenvalues --- 0.06114 0.06115 0.06121 0.06124 0.06147 Eigenvalues --- 0.06555 0.10224 0.13319 0.14513 0.14717 Eigenvalues --- 0.15636 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16136 Eigenvalues --- 0.24451 0.30848 0.31855 0.32270 0.35740 Eigenvalues --- 0.35740 0.36283 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39615 0.42210 0.55397 RFO step: Lambda=-1.69440736D-03 EMin= 7.65814469D-03 Quartic linear search produced a step of 0.00148. Iteration 1 RMS(Cart)= 0.02222550 RMS(Int)= 0.00025232 Iteration 2 RMS(Cart)= 0.00027232 RMS(Int)= 0.00011226 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84834 0.00208 0.00010 0.01260 0.01270 2.86104 R2 2.83876 0.00219 0.00009 0.01198 0.01207 2.85083 R3 2.84834 0.00207 0.00010 0.01259 0.01269 2.86103 R4 2.82846 0.01172 0.00007 0.03756 0.03764 2.86610 R5 2.05997 0.00042 0.00006 0.00480 0.00485 2.06482 R6 2.05923 0.00024 0.00006 0.00423 0.00429 2.06352 R7 2.05655 -0.00059 0.00005 0.00174 0.00180 2.05835 R8 2.06030 0.00024 0.00006 0.00435 0.00441 2.06471 R9 2.06031 0.00024 0.00006 0.00436 0.00441 2.06473 R10 2.05808 0.00056 0.00005 0.00498 0.00503 2.06311 R11 2.05996 0.00042 0.00006 0.00479 0.00485 2.06480 R12 2.05657 -0.00059 0.00005 0.00175 0.00180 2.05837 R13 2.05922 0.00024 0.00006 0.00423 0.00429 2.06351 R14 2.07513 -0.00046 -0.00005 -0.00490 -0.00495 2.07018 R15 2.07513 -0.00046 -0.00005 -0.00490 -0.00495 2.07018 R16 2.63988 -0.00095 -0.00009 -0.00834 -0.00843 2.63144 R17 1.82694 0.00139 0.00002 0.00375 0.00377 1.83071 A1 1.91899 -0.00060 0.00001 -0.00903 -0.00904 1.90995 A2 1.91075 0.00021 0.00000 0.00076 0.00063 1.91138 A3 1.91170 0.00035 0.00000 0.00830 0.00828 1.91998 A4 1.91899 -0.00059 0.00001 -0.00901 -0.00902 1.90997 A5 1.89159 0.00029 -0.00003 0.00082 0.00084 1.89243 A6 1.91171 0.00035 0.00000 0.00829 0.00827 1.91998 A7 1.90733 -0.00149 0.00000 -0.01017 -0.01024 1.89709 A8 1.90317 -0.00193 -0.00001 -0.01305 -0.01313 1.89004 A9 1.90552 -0.00133 -0.00001 -0.00776 -0.00781 1.89771 A10 1.91400 0.00143 0.00000 0.00718 0.00709 1.92108 A11 1.91257 0.00150 0.00000 0.01024 0.01021 1.92278 A12 1.92112 0.00177 0.00002 0.01320 0.01317 1.93430 A13 1.91453 -0.00158 0.00001 -0.00957 -0.00959 1.90494 A14 1.91455 -0.00157 0.00001 -0.00956 -0.00958 1.90497 A15 1.89600 0.00044 -0.00002 0.00170 0.00168 1.89768 A16 1.91410 0.00151 0.00001 0.00899 0.00894 1.92304 A17 1.91227 0.00059 0.00000 0.00418 0.00419 1.91646 A18 1.91228 0.00059 0.00000 0.00419 0.00420 1.91647 A19 1.90731 -0.00149 0.00000 -0.01017 -0.01024 1.89706 A20 1.90552 -0.00134 -0.00001 -0.00778 -0.00783 1.89769 A21 1.90317 -0.00193 -0.00001 -0.01305 -0.01313 1.89004 A22 1.91263 0.00150 0.00000 0.01027 0.01023 1.92286 A23 1.91399 0.00143 0.00000 0.00718 0.00709 1.92108 A24 1.92109 0.00177 0.00002 0.01320 0.01317 1.93427 A25 1.88557 -0.00408 0.00000 -0.02527 -0.02553 1.86004 A26 1.88560 -0.00408 0.00000 -0.02527 -0.02553 1.86007 A27 1.83102 0.00924 -0.00015 0.03365 0.03362 1.86464 A28 1.90847 0.00192 0.00003 0.00371 0.00315 1.91162 A29 1.97387 -0.00157 0.00006 0.00531 0.00560 1.97947 A30 1.97389 -0.00157 0.00006 0.00529 0.00558 1.97947 A31 1.89111 0.00606 -0.00003 0.03563 0.03560 1.92671 D1 -1.03232 -0.00021 0.00002 0.00156 0.00157 -1.03075 D2 1.05965 -0.00052 0.00002 -0.00364 -0.00360 1.05605 D3 -3.12397 -0.00033 0.00003 -0.00013 -0.00009 -3.12406 D4 3.14093 0.00077 0.00000 0.01789 0.01788 -3.12438 D5 -1.05028 0.00046 0.00000 0.01270 0.01271 -1.03757 D6 1.04928 0.00065 0.00001 0.01621 0.01622 1.06550 D7 1.04449 0.00000 0.00000 0.00216 0.00213 1.04662 D8 3.13646 -0.00031 0.00000 -0.00304 -0.00304 3.13343 D9 -1.04716 -0.00012 0.00000 0.00048 0.00047 -1.04669 D10 1.03691 0.00030 -0.00001 0.00569 0.00564 1.04255 D11 3.14041 0.00020 0.00000 0.00479 0.00478 -3.13799 D12 -1.05293 0.00025 -0.00001 0.00525 0.00522 -1.04770 D13 -3.14131 -0.00020 0.00000 -0.00485 -0.00484 3.13704 D14 -1.03781 -0.00030 0.00001 -0.00575 -0.00570 -1.04351 D15 1.05204 -0.00025 0.00001 -0.00529 -0.00526 1.04678 D16 -1.05219 0.00005 -0.00001 0.00042 0.00040 -1.05179 D17 1.05131 -0.00006 0.00001 -0.00048 -0.00046 1.05085 D18 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14114 D19 3.14025 -0.00077 0.00000 -0.01751 -0.01750 3.12275 D20 -1.05123 -0.00064 -0.00001 -0.01582 -0.01583 -1.06706 D21 1.04830 -0.00045 0.00000 -0.01232 -0.01233 1.03596 D22 1.03031 0.00021 -0.00002 -0.00116 -0.00118 1.02914 D23 3.12202 0.00034 -0.00003 0.00053 0.00050 3.12251 D24 -1.06164 0.00053 -0.00002 0.00403 0.00399 -1.05765 D25 -1.04651 0.00000 0.00000 -0.00177 -0.00174 -1.04825 D26 1.04520 0.00013 0.00000 -0.00008 -0.00007 1.04513 D27 -3.13846 0.00032 0.00001 0.00343 0.00342 -3.13504 D28 -1.06267 -0.00074 0.00002 -0.00609 -0.00581 -1.06848 D29 -3.12552 0.00142 -0.00001 0.01701 0.01675 -3.10876 D30 1.04748 0.00034 0.00000 0.00547 0.00548 1.05297 D31 1.03100 -0.00108 0.00002 -0.01167 -0.01140 1.01960 D32 -1.03185 0.00108 -0.00002 0.01143 0.01116 -1.02069 D33 3.14115 0.00000 0.00000 -0.00011 -0.00011 3.14104 D34 3.12467 -0.00143 0.00001 -0.01723 -0.01698 3.10769 D35 1.06182 0.00074 -0.00002 0.00587 0.00558 1.06740 D36 -1.04836 -0.00034 0.00000 -0.00567 -0.00569 -1.05405 D37 3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14151 D38 -1.09076 -0.00002 -0.00006 -0.00692 -0.00687 -1.09763 D39 1.09066 0.00002 0.00006 0.00681 0.00676 1.09742 Item Value Threshold Converged? Maximum Force 0.011715 0.000002 NO RMS Force 0.002065 0.000001 NO Maximum Displacement 0.096987 0.000006 NO RMS Displacement 0.022182 0.000004 NO Predicted change in Energy=-8.525711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416532 -1.488217 -0.006238 2 6 0 0.085301 -0.774963 1.231351 3 1 0 -0.298598 0.248016 1.225904 4 1 0 -0.284805 -1.309432 2.108709 5 1 0 1.174357 -0.767464 1.213321 6 6 0 -1.925118 -1.486110 -0.009722 7 1 0 -2.282014 -0.453456 -0.005817 8 1 0 -2.282146 -2.004962 -0.902533 9 1 0 -2.278457 -2.002987 0.884656 10 6 0 0.085195 -2.916659 -0.005116 11 1 0 -0.300151 -3.423883 -0.892871 12 1 0 1.174238 -2.904859 -0.022279 13 1 0 -0.283537 -3.408701 0.897275 14 6 0 0.066792 -0.769452 -1.251258 15 1 0 -0.354807 0.240914 -1.212265 16 1 0 -0.353957 -1.309037 -2.106779 17 8 0 1.458644 -0.790098 -1.214169 18 1 0 1.823728 -0.341489 -1.991331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513999 0.000000 3 H 2.132273 1.092655 0.000000 4 H 2.126574 1.091968 1.790302 0.000000 5 H 2.130196 1.089230 1.789121 1.795717 0.000000 6 C 1.508592 2.467342 2.679465 2.685068 3.408670 7 H 2.133250 2.690378 2.437855 3.031956 3.678505 8 H 2.133281 3.416308 3.679758 3.679770 4.237410 9 H 2.127310 2.686185 3.017168 2.440076 3.681910 10 C 1.513994 2.472996 3.417291 2.681107 2.699981 11 H 2.132244 3.417260 4.239346 3.671596 3.696861 12 H 2.130183 2.700709 3.697003 3.035672 2.468839 13 H 2.126566 2.680340 3.671485 2.423738 3.033393 14 C 1.516674 2.482684 2.702791 3.421195 2.702009 15 H 2.109078 2.682715 2.438828 3.665698 3.039513 16 H 2.109098 3.409002 3.678893 4.216055 3.694876 17 O 2.337254 2.804794 3.181122 3.788251 2.444185 18 H 3.205362 3.687236 3.899024 4.710961 3.297414 6 7 8 9 10 6 C 0.000000 7 H 1.092596 0.000000 8 H 1.092605 1.792002 0.000000 9 H 1.091752 1.787177 1.787194 0.000000 10 C 2.467357 3.416292 2.690883 2.685767 0.000000 11 H 2.678699 3.679414 2.437567 3.015335 1.092647 12 H 3.408667 4.237373 3.678484 3.681984 1.089241 13 H 2.685849 3.680076 3.033847 2.440471 1.091960 14 C 2.454122 2.677287 2.676864 3.403517 2.482682 15 H 2.625757 2.377350 2.975656 3.623893 3.408971 16 H 2.626318 2.977157 2.377484 3.624079 2.682218 17 O 3.658548 3.945373 3.945443 4.454447 2.805430 18 H 4.392126 4.562008 4.561888 5.278238 3.687689 11 12 13 14 15 11 H 0.000000 12 H 1.789173 0.000000 13 H 1.790287 1.795702 0.000000 14 C 2.703534 2.701257 3.421193 0.000000 15 H 3.679095 3.694582 4.216033 1.095493 0.000000 16 H 2.439066 3.037625 3.665772 1.095490 1.789554 17 O 3.183304 2.444117 3.788202 1.392500 2.086048 18 H 3.901107 3.296949 4.710881 1.953890 2.385823 16 17 18 16 H 0.000000 17 O 2.086043 0.000000 18 H 2.385747 0.968771 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): 4.5650992 2.7178124 2.7079619 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 285.4750964641 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= 4.63D-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= 0.004722 0.005877 -0.010147 Rot= 0.999998 -0.000001 -0.001571 -0.000907 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.393070594 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000683262 -0.001423108 0.002465674 2 6 0.000411707 0.000560167 0.000311325 3 1 0.000411328 -0.001384994 -0.000080905 4 1 0.000613199 0.000682869 -0.001199534 5 1 -0.000920699 -0.000020488 -0.000342749 6 6 -0.000935325 0.000579535 -0.000996840 7 1 0.000473460 -0.001322032 0.000017742 8 1 0.000473107 0.000643490 0.001153754 9 1 0.000807611 0.000608369 -0.001054101 10 6 0.000411074 -0.000546963 -0.000326641 11 1 0.000417988 0.000763716 0.001157124 12 1 -0.000921991 0.000307031 -0.000148024 13 1 0.000607407 0.000695229 -0.001193704 14 6 0.004463848 0.001303648 -0.002257025 15 1 -0.000649939 0.001097602 0.000653112 16 1 -0.000648599 -0.001116011 -0.000624406 17 8 -0.003456358 -0.000861747 0.001488067 18 1 -0.000874552 -0.000566312 0.000977132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463848 RMS 0.001189927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004717145 RMS 0.000958172 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.50D-04 DEPred=-8.53D-04 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0899D-01 Trust test= 7.63D-01 RLast= 1.03D-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 --- 0.05144 0.05281 0.05386 0.05813 0.06118 Eigenvalues --- 0.06178 0.06198 0.06203 0.06248 0.06251 Eigenvalues --- 0.06813 0.09027 0.13442 0.14521 0.14723 Eigenvalues --- 0.14777 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16219 Eigenvalues --- 0.29024 0.30435 0.31855 0.32154 0.35740 Eigenvalues --- 0.35740 0.36426 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37279 Eigenvalues --- 0.40973 0.45396 0.55879 RFO step: Lambda=-1.96486663D-04 EMin= 7.61352288D-03 Quartic linear search produced a step of -0.18129. Iteration 1 RMS(Cart)= 0.01058841 RMS(Int)= 0.00006586 Iteration 2 RMS(Cart)= 0.00006563 RMS(Int)= 0.00003012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86104 -0.00098 -0.00230 0.00092 -0.00138 2.85966 R2 2.85083 -0.00082 -0.00219 0.00120 -0.00099 2.84984 R3 2.86103 -0.00098 -0.00230 0.00091 -0.00139 2.85965 R4 2.86610 -0.00063 -0.00682 0.00971 0.00288 2.86898 R5 2.06482 -0.00144 -0.00088 -0.00211 -0.00299 2.06182 R6 2.06352 -0.00151 -0.00078 -0.00243 -0.00320 2.06032 R7 2.05835 -0.00091 -0.00033 -0.00186 -0.00218 2.05617 R8 2.06471 -0.00140 -0.00080 -0.00217 -0.00297 2.06173 R9 2.06473 -0.00140 -0.00080 -0.00217 -0.00297 2.06175 R10 2.06311 -0.00141 -0.00091 -0.00197 -0.00289 2.06023 R11 2.06480 -0.00144 -0.00088 -0.00212 -0.00300 2.06181 R12 2.05837 -0.00092 -0.00033 -0.00186 -0.00218 2.05618 R13 2.06351 -0.00151 -0.00078 -0.00243 -0.00320 2.06030 R14 2.07018 0.00129 0.00090 0.00221 0.00310 2.07329 R15 2.07018 0.00129 0.00090 0.00221 0.00311 2.07328 R16 2.63144 -0.00424 0.00153 -0.01056 -0.00903 2.62241 R17 1.83071 -0.00138 -0.00068 -0.00102 -0.00170 1.82901 A1 1.90995 0.00035 0.00164 0.00350 0.00513 1.91509 A2 1.91138 0.00005 -0.00011 -0.00002 -0.00016 1.91122 A3 1.91998 -0.00043 -0.00150 -0.00426 -0.00577 1.91421 A4 1.90997 0.00036 0.00163 0.00351 0.00514 1.91511 A5 1.89243 0.00012 -0.00015 0.00165 0.00150 1.89393 A6 1.91998 -0.00044 -0.00150 -0.00428 -0.00579 1.91419 A7 1.89709 -0.00013 0.00186 -0.00381 -0.00195 1.89514 A8 1.89004 0.00015 0.00238 -0.00283 -0.00044 1.88960 A9 1.89771 -0.00048 0.00142 -0.00515 -0.00373 1.89398 A10 1.92108 0.00008 -0.00128 0.00315 0.00188 1.92296 A11 1.92278 0.00020 -0.00185 0.00344 0.00159 1.92437 A12 1.93430 0.00017 -0.00239 0.00481 0.00242 1.93672 A13 1.90494 0.00008 0.00174 -0.00243 -0.00069 1.90425 A14 1.90497 0.00008 0.00174 -0.00243 -0.00069 1.90428 A15 1.89768 -0.00057 -0.00030 -0.00263 -0.00294 1.89473 A16 1.92304 0.00003 -0.00162 0.00350 0.00189 1.92493 A17 1.91646 0.00019 -0.00076 0.00193 0.00117 1.91762 A18 1.91647 0.00019 -0.00076 0.00192 0.00116 1.91763 A19 1.89706 -0.00013 0.00186 -0.00381 -0.00194 1.89512 A20 1.89769 -0.00048 0.00142 -0.00516 -0.00373 1.89395 A21 1.89004 0.00016 0.00238 -0.00283 -0.00043 1.88961 A22 1.92286 0.00020 -0.00185 0.00344 0.00159 1.92445 A23 1.92108 0.00008 -0.00128 0.00315 0.00188 1.92296 A24 1.93427 0.00017 -0.00239 0.00481 0.00243 1.93669 A25 1.86004 0.00070 0.00463 -0.00787 -0.00319 1.85684 A26 1.86007 0.00069 0.00463 -0.00789 -0.00321 1.85686 A27 1.86464 -0.00472 -0.00610 -0.00833 -0.01447 1.85017 A28 1.91162 -0.00001 -0.00057 0.00747 0.00696 1.91858 A29 1.97947 0.00155 -0.00102 0.00702 0.00588 1.98536 A30 1.97947 0.00155 -0.00101 0.00699 0.00586 1.98533 A31 1.92671 -0.00070 -0.00645 0.00750 0.00104 1.92775 D1 -1.03075 0.00019 -0.00028 0.00915 0.00888 -1.02187 D2 1.05605 0.00030 0.00065 0.00912 0.00977 1.06583 D3 -3.12406 0.00031 0.00002 0.01025 0.01027 -3.11379 D4 -3.12438 -0.00049 -0.00324 0.00273 -0.00051 -3.12488 D5 -1.03757 -0.00039 -0.00230 0.00270 0.00039 -1.03718 D6 1.06550 -0.00037 -0.00294 0.00383 0.00088 1.06638 D7 1.04662 0.00029 -0.00039 0.01073 0.01035 1.05697 D8 3.13343 0.00039 0.00055 0.01070 0.01124 -3.13851 D9 -1.04669 0.00041 -0.00009 0.01183 0.01174 -1.03495 D10 1.04255 -0.00031 -0.00102 -0.00281 -0.00383 1.03872 D11 -3.13799 -0.00019 -0.00087 -0.00148 -0.00235 -3.14035 D12 -1.04770 -0.00025 -0.00095 -0.00215 -0.00309 -1.05080 D13 3.13704 0.00019 0.00088 0.00145 0.00233 3.13937 D14 -1.04351 0.00031 0.00103 0.00278 0.00381 -1.03970 D15 1.04678 0.00025 0.00095 0.00211 0.00307 1.04985 D16 -1.05179 -0.00006 -0.00007 -0.00069 -0.00076 -1.05255 D17 1.05085 0.00006 0.00008 0.00064 0.00072 1.05156 D18 3.14114 0.00000 0.00000 -0.00003 -0.00002 3.14111 D19 3.12275 0.00050 0.00317 -0.00238 0.00079 3.12354 D20 -1.06706 0.00038 0.00287 -0.00348 -0.00061 -1.06767 D21 1.03596 0.00039 0.00224 -0.00235 -0.00011 1.03585 D22 1.02914 -0.00019 0.00021 -0.00880 -0.00859 1.02055 D23 3.12251 -0.00031 -0.00009 -0.00990 -0.00999 3.11253 D24 -1.05765 -0.00029 -0.00072 -0.00877 -0.00949 -1.06714 D25 -1.04825 -0.00029 0.00032 -0.01037 -0.01006 -1.05831 D26 1.04513 -0.00041 0.00001 -0.01147 -0.01145 1.03367 D27 -3.13504 -0.00039 -0.00062 -0.01034 -0.01095 3.13719 D28 -1.06848 0.00008 0.00105 -0.00223 -0.00123 -1.06971 D29 -3.10876 -0.00058 -0.00304 -0.00318 -0.00615 -3.11491 D30 1.05297 -0.00025 -0.00099 -0.00268 -0.00367 1.04930 D31 1.01960 0.00033 0.00207 0.00051 0.00252 1.02211 D32 -1.02069 -0.00033 -0.00202 -0.00044 -0.00240 -1.02309 D33 3.14104 0.00000 0.00002 0.00006 0.00008 3.14112 D34 3.10769 0.00058 0.00308 0.00325 0.00626 3.11395 D35 1.06740 -0.00008 -0.00101 0.00230 0.00135 1.06875 D36 -1.05405 0.00025 0.00103 0.00280 0.00382 -1.05023 D37 3.14151 0.00000 0.00001 -0.00007 -0.00006 3.14145 D38 -1.09763 -0.00130 0.00125 -0.01112 -0.00996 -1.10758 D39 1.09742 0.00130 -0.00123 0.01102 0.00987 1.10729 Item Value Threshold Converged? Maximum Force 0.004717 0.000002 NO RMS Force 0.000958 0.000001 NO Maximum Displacement 0.048615 0.000006 NO RMS Displacement 0.010598 0.000004 NO Predicted change in Energy=-1.314565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.421688 -1.488351 -0.005975 2 6 0 0.086905 -0.773077 1.226783 3 1 0 -0.302005 0.246318 1.222586 4 1 0 -0.272489 -1.309085 2.105546 5 1 0 1.174472 -0.761529 1.195580 6 6 0 -1.929750 -1.485901 -0.010064 7 1 0 -2.285190 -0.454411 -0.005532 8 1 0 -2.285315 -2.004695 -0.901569 9 1 0 -2.280036 -2.002507 0.883809 10 6 0 0.086815 -2.913612 -0.009023 11 1 0 -0.303284 -3.420053 -0.893193 12 1 0 1.174360 -2.892410 -0.035989 13 1 0 -0.271438 -3.406193 0.895243 14 6 0 0.064951 -0.769349 -1.251426 15 1 0 -0.355785 0.243009 -1.208750 16 1 0 -0.355036 -1.313073 -2.106807 17 8 0 1.451144 -0.801402 -1.194776 18 1 0 1.831503 -0.356517 -1.965606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513267 0.000000 3 H 2.129029 1.091071 0.000000 4 H 2.124363 1.090272 1.788789 0.000000 5 H 2.125966 1.088076 1.787867 1.794868 0.000000 6 C 1.508070 2.470791 2.677605 2.693248 3.408004 7 H 2.131120 2.692022 2.435635 3.039421 3.675086 8 H 2.131151 3.416752 3.675951 3.684845 4.232449 9 H 2.123566 2.689153 3.014066 2.450250 3.683865 10 C 1.513259 2.471661 3.413679 2.678621 2.695464 11 H 2.129001 3.413653 4.233060 3.667366 3.689781 12 H 2.125947 2.696057 3.689889 3.030918 2.461182 13 H 2.124356 2.677990 3.667278 2.421301 3.029044 14 C 1.518199 2.478309 2.699439 3.416789 2.686809 15 H 2.109175 2.675860 2.431933 3.660668 3.021852 16 H 2.109185 3.405838 3.676870 4.213164 3.680946 17 O 2.322207 2.779550 3.164631 3.757763 2.406645 18 H 3.193442 3.661760 3.883276 4.680646 3.254047 6 7 8 9 10 6 C 0.000000 7 H 1.091022 0.000000 8 H 1.091033 1.790604 0.000000 9 H 1.090225 1.785372 1.785387 0.000000 10 C 2.470808 3.416736 2.692539 2.688726 0.000000 11 H 2.676986 3.675721 2.435520 3.012428 1.091061 12 H 3.407996 4.232405 3.675135 3.683858 1.088086 13 H 2.693900 3.685052 3.041123 2.450496 1.090265 14 C 2.456269 2.678544 2.678102 3.402774 2.478287 15 H 2.627422 2.378388 2.978191 3.622690 3.405803 16 H 2.627913 2.979623 2.378428 3.622807 2.675379 17 O 3.647263 3.936355 3.936370 4.436764 2.780078 18 H 4.387104 4.560551 4.560357 5.266232 3.662088 11 12 13 14 15 11 H 0.000000 12 H 1.787914 0.000000 13 H 1.788773 1.794853 0.000000 14 C 2.700029 2.686162 3.416766 0.000000 15 H 3.677004 3.680702 4.213143 1.097137 0.000000 16 H 2.432057 3.020206 3.660662 1.097133 1.796636 17 O 3.166434 2.406598 3.757713 1.387721 2.087099 18 H 3.884924 3.253615 4.680528 1.949664 2.390918 16 17 18 16 H 0.000000 17 O 2.087078 0.000000 18 H 2.390792 0.967871 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): 4.5725159 2.7369216 2.7271860 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 286.0165064384 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= -0.002296 -0.002149 0.003681 Rot= 1.000000 0.000004 0.000627 0.000367 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.393204830 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000975084 -0.000754405 0.001305665 2 6 -0.000226962 -0.000106537 -0.000359649 3 1 0.000142354 -0.000352258 0.000199790 4 1 0.000260894 0.000292847 -0.000168943 5 1 -0.000319511 0.000096837 0.000141795 6 6 0.000633664 0.000148120 -0.000253319 7 1 0.000031837 -0.000393445 -0.000004883 8 1 0.000031782 0.000199487 0.000338550 9 1 0.000082588 0.000159483 -0.000275464 10 6 -0.000227650 0.000366705 -0.000084490 11 1 0.000146774 0.000003113 0.000403923 12 1 -0.000319066 -0.000173894 -0.000009351 13 1 0.000257563 -0.000000654 -0.000339491 14 6 0.000996786 -0.000003043 0.000000150 15 1 -0.000042779 0.000267632 -0.000232567 16 1 -0.000043480 0.000067920 -0.000348564 17 8 -0.000294486 0.000359002 -0.000616233 18 1 -0.000135226 -0.000176911 0.000303084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305665 RMS 0.000372676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131558 RMS 0.000231997 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.34D-04 DEPred=-1.31D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 8.4853D-01 1.4645D-01 Trust test= 1.02D+00 RLast= 4.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00736 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05140 0.05271 0.05291 0.05927 0.06120 Eigenvalues --- 0.06201 0.06232 0.06232 0.06261 0.06265 Eigenvalues --- 0.06875 0.10151 0.13361 0.14528 0.14716 Eigenvalues --- 0.15459 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.16278 Eigenvalues --- 0.26978 0.30697 0.31855 0.31998 0.35698 Eigenvalues --- 0.35740 0.36170 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37286 Eigenvalues --- 0.37501 0.46795 0.55487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.79694611D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01173 -0.01173 Iteration 1 RMS(Cart)= 0.00274040 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85966 -0.00023 -0.00002 -0.00057 -0.00059 2.85907 R2 2.84984 -0.00078 -0.00001 -0.00210 -0.00211 2.84773 R3 2.85965 -0.00023 -0.00002 -0.00057 -0.00059 2.85906 R4 2.86898 0.00113 0.00003 0.00345 0.00349 2.87247 R5 2.06182 -0.00038 -0.00004 -0.00112 -0.00116 2.06067 R6 2.06032 -0.00037 -0.00004 -0.00109 -0.00113 2.05918 R7 2.05617 -0.00032 -0.00003 -0.00092 -0.00094 2.05522 R8 2.06173 -0.00038 -0.00003 -0.00112 -0.00116 2.06058 R9 2.06175 -0.00038 -0.00003 -0.00112 -0.00116 2.06060 R10 2.06023 -0.00033 -0.00003 -0.00098 -0.00101 2.05922 R11 2.06181 -0.00038 -0.00004 -0.00112 -0.00116 2.06065 R12 2.05618 -0.00032 -0.00003 -0.00092 -0.00094 2.05524 R13 2.06030 -0.00037 -0.00004 -0.00110 -0.00113 2.05917 R14 2.07329 0.00025 0.00004 0.00090 0.00094 2.07423 R15 2.07328 0.00025 0.00004 0.00090 0.00094 2.07422 R16 2.62241 -0.00045 -0.00011 -0.00179 -0.00189 2.62052 R17 1.82901 -0.00038 -0.00002 -0.00076 -0.00078 1.82824 A1 1.91509 0.00001 0.00006 0.00050 0.00055 1.91564 A2 1.91122 0.00002 0.00000 0.00072 0.00072 1.91194 A3 1.91421 0.00000 -0.00007 -0.00040 -0.00046 1.91375 A4 1.91511 0.00001 0.00006 0.00050 0.00056 1.91567 A5 1.89393 -0.00006 0.00002 -0.00095 -0.00093 1.89300 A6 1.91419 0.00001 -0.00007 -0.00039 -0.00045 1.91374 A7 1.89514 0.00019 -0.00002 0.00105 0.00103 1.89617 A8 1.88960 0.00024 -0.00001 0.00140 0.00140 1.89100 A9 1.89398 0.00017 -0.00004 0.00082 0.00078 1.89476 A10 1.92296 -0.00021 0.00002 -0.00127 -0.00125 1.92172 A11 1.92437 -0.00015 0.00002 -0.00075 -0.00073 1.92364 A12 1.93672 -0.00020 0.00003 -0.00114 -0.00111 1.93561 A13 1.90425 0.00012 -0.00001 0.00077 0.00076 1.90501 A14 1.90428 0.00012 -0.00001 0.00077 0.00076 1.90504 A15 1.89473 -0.00001 -0.00003 -0.00037 -0.00041 1.89433 A16 1.92493 -0.00010 0.00002 -0.00038 -0.00035 1.92458 A17 1.91762 -0.00006 0.00001 -0.00038 -0.00037 1.91726 A18 1.91763 -0.00006 0.00001 -0.00038 -0.00037 1.91726 A19 1.89512 0.00019 -0.00002 0.00106 0.00103 1.89615 A20 1.89395 0.00017 -0.00004 0.00085 0.00081 1.89476 A21 1.88961 0.00024 -0.00001 0.00139 0.00139 1.89100 A22 1.92445 -0.00016 0.00002 -0.00076 -0.00075 1.92370 A23 1.92296 -0.00021 0.00002 -0.00127 -0.00125 1.92170 A24 1.93669 -0.00020 0.00003 -0.00114 -0.00111 1.93558 A25 1.85684 0.00008 -0.00004 0.00116 0.00112 1.85796 A26 1.85686 0.00008 -0.00004 0.00116 0.00113 1.85799 A27 1.85017 0.00046 -0.00017 0.00139 0.00122 1.85139 A28 1.91858 -0.00012 0.00008 -0.00156 -0.00148 1.91710 A29 1.98536 -0.00022 0.00007 -0.00086 -0.00079 1.98457 A30 1.98533 -0.00022 0.00007 -0.00084 -0.00077 1.98456 A31 1.92775 0.00002 0.00001 0.00014 0.00015 1.92790 D1 -1.02187 0.00008 0.00010 0.00625 0.00636 -1.01552 D2 1.06583 0.00007 0.00011 0.00614 0.00626 1.07208 D3 -3.11379 0.00006 0.00012 0.00607 0.00619 -3.10761 D4 -3.12488 0.00004 -0.00001 0.00488 0.00488 -3.12001 D5 -1.03718 0.00003 0.00000 0.00477 0.00477 -1.03241 D6 1.06638 0.00002 0.00001 0.00470 0.00471 1.07109 D7 1.05697 0.00002 0.00012 0.00516 0.00528 1.06225 D8 -3.13851 0.00001 0.00013 0.00504 0.00517 -3.13334 D9 -1.03495 0.00000 0.00014 0.00497 0.00511 -1.02984 D10 1.03872 -0.00003 -0.00004 -0.00098 -0.00102 1.03770 D11 -3.14035 -0.00001 -0.00003 -0.00051 -0.00053 -3.14088 D12 -1.05080 -0.00002 -0.00004 -0.00074 -0.00078 -1.05158 D13 3.13937 0.00001 0.00003 0.00053 0.00056 3.13993 D14 -1.03970 0.00003 0.00004 0.00100 0.00105 -1.03865 D15 1.04985 0.00002 0.00004 0.00077 0.00080 1.05065 D16 -1.05255 -0.00001 -0.00001 -0.00021 -0.00022 -1.05277 D17 1.05156 0.00001 0.00001 0.00026 0.00026 1.05183 D18 3.14111 0.00000 0.00000 0.00002 0.00002 3.14114 D19 3.12354 -0.00004 0.00001 -0.00458 -0.00457 3.11896 D20 -1.06767 -0.00002 -0.00001 -0.00439 -0.00440 -1.07207 D21 1.03585 -0.00003 0.00000 -0.00446 -0.00446 1.03139 D22 1.02055 -0.00008 -0.00010 -0.00595 -0.00605 1.01449 D23 3.11253 -0.00006 -0.00012 -0.00576 -0.00588 3.10664 D24 -1.06714 -0.00007 -0.00011 -0.00583 -0.00594 -1.07308 D25 -1.05831 -0.00001 -0.00012 -0.00486 -0.00498 -1.06329 D26 1.03367 0.00000 -0.00013 -0.00467 -0.00481 1.02887 D27 3.13719 0.00000 -0.00013 -0.00474 -0.00487 3.13233 D28 -1.06971 -0.00001 -0.00001 -0.00014 -0.00016 -1.06987 D29 -3.11491 0.00005 -0.00007 0.00053 0.00046 -3.11445 D30 1.04930 0.00002 -0.00004 0.00018 0.00014 1.04943 D31 1.02211 -0.00003 0.00003 -0.00035 -0.00032 1.02179 D32 -1.02309 0.00003 -0.00003 0.00033 0.00030 -1.02279 D33 3.14112 0.00000 0.00000 -0.00002 -0.00002 3.14109 D34 3.11395 -0.00005 0.00007 -0.00054 -0.00047 3.11348 D35 1.06875 0.00001 0.00002 0.00013 0.00015 1.06890 D36 -1.05023 -0.00002 0.00004 -0.00022 -0.00017 -1.05040 D37 3.14145 0.00000 0.00000 -0.00006 -0.00006 3.14138 D38 -1.10758 0.00028 -0.00012 0.00177 0.00165 -1.10593 D39 1.10729 -0.00028 0.00012 -0.00191 -0.00179 1.10549 Item Value Threshold Converged? Maximum Force 0.001132 0.000002 NO RMS Force 0.000232 0.000001 NO Maximum Displacement 0.008257 0.000006 NO RMS Displacement 0.002741 0.000004 NO Predicted change in Energy=-9.943133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422144 -1.489003 -0.004845 2 6 0 0.086009 -0.773452 1.227550 3 1 0 -0.306314 0.243987 1.226507 4 1 0 -0.268535 -1.310735 2.106761 5 1 0 1.172974 -0.757160 1.194922 6 6 0 -1.929080 -1.485330 -0.011022 7 1 0 -2.284269 -0.454400 -0.006759 8 1 0 -2.284414 -2.003641 -0.902151 9 1 0 -2.280434 -2.001451 0.882060 10 6 0 0.085899 -2.914097 -0.008300 11 1 0 -0.307370 -3.422208 -0.889346 12 1 0 1.172845 -2.894081 -0.039781 13 1 0 -0.267775 -3.406499 0.897143 14 6 0 0.066065 -0.769297 -1.251524 15 1 0 -0.354254 0.243834 -1.210307 16 1 0 -0.353502 -1.312146 -2.108305 17 8 0 1.451291 -0.800940 -1.195552 18 1 0 1.831143 -0.356221 -1.966213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512954 0.000000 3 H 2.129061 1.090459 0.000000 4 H 2.124678 1.089673 1.787019 0.000000 5 H 2.125897 1.087576 1.786501 1.793277 0.000000 6 C 1.506953 2.470105 2.674956 2.696831 3.406945 7 H 2.130239 2.691381 2.433310 3.043594 3.672633 8 H 2.130272 3.415831 3.673677 3.687471 4.231425 9 H 2.121897 2.688382 3.009616 2.454531 3.684043 10 C 1.512949 2.471778 3.413513 2.677662 2.698491 11 H 2.129037 3.413489 4.232945 3.665581 3.692977 12 H 2.125901 2.698964 3.693084 3.031864 2.467980 13 H 2.124666 2.677176 3.665517 2.419794 3.030417 14 C 1.520044 2.479158 2.702970 3.418068 2.685236 15 H 2.111983 2.678031 2.437285 3.664284 3.019858 16 H 2.111997 3.407534 3.680319 4.215922 3.680957 17 O 2.324000 2.781398 3.169767 3.758053 2.407020 18 H 3.194912 3.663290 3.888757 4.680690 3.253723 6 7 8 9 10 6 C 0.000000 7 H 1.090410 0.000000 8 H 1.090422 1.789379 0.000000 9 H 1.089691 1.784203 1.784217 0.000000 10 C 2.470126 3.415817 2.691892 2.687973 0.000000 11 H 2.674489 3.673551 2.433351 3.008224 1.090450 12 H 3.406955 4.231403 3.672765 3.683981 1.087586 13 H 2.697330 3.687571 3.045046 2.454626 1.089666 14 C 2.456044 2.678184 2.677763 3.402417 2.479147 15 H 2.628378 2.379289 2.978527 3.623462 3.407504 16 H 2.628885 2.979948 2.379369 3.623602 2.677563 17 O 3.646699 3.935446 3.935488 4.436606 2.781959 18 H 4.385993 4.559136 4.558950 5.265407 3.663609 11 12 13 14 15 11 H 0.000000 12 H 1.786537 0.000000 13 H 1.786997 1.793261 0.000000 14 C 2.703436 2.684770 3.418049 0.000000 15 H 3.680365 3.680852 4.215894 1.097634 0.000000 16 H 2.437284 3.018450 3.664203 1.097631 1.796517 17 O 3.171388 2.407193 3.758125 1.386718 2.086089 18 H 3.890136 3.253495 4.680647 1.948567 2.389021 16 17 18 16 H 0.000000 17 O 2.086079 0.000000 18 H 2.388860 0.967461 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): 4.5712806 2.7360099 2.7262465 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 286.0089637907 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 -0.000084 0.000156 Rot= 1.000000 0.000000 0.000060 0.000035 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) = -289.393216157 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 -0.000351778 -0.000238724 0.000411721 2 6 -0.000127808 -0.000116273 -0.000373797 3 1 -0.000042801 0.000026976 0.000033684 4 1 0.000024039 -0.000040947 0.000062343 5 1 0.000057109 0.000012538 0.000020259 6 6 0.000467844 0.000018855 -0.000032205 7 1 -0.000045803 0.000013950 -0.000000038 8 1 -0.000045890 -0.000008357 -0.000011858 9 1 -0.000096055 -0.000020718 0.000036881 10 6 -0.000129369 0.000383544 -0.000084358 11 1 -0.000040116 -0.000042894 -0.000007124 12 1 0.000056964 -0.000023687 0.000001075 13 1 0.000022615 -0.000033738 0.000066449 14 6 0.000258904 0.000105531 -0.000183806 15 1 -0.000089945 -0.000069485 0.000029659 16 1 -0.000089608 0.000009025 0.000074924 17 8 0.000128361 0.000028529 -0.000047287 18 1 0.000043337 -0.000004127 0.000003478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467844 RMS 0.000143671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296791 RMS 0.000073052 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= -1.13D-05 DEPred=-9.94D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 8.4853D-01 7.1990D-02 Trust test= 1.14D+00 RLast= 2.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00599 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05012 0.05265 0.05280 0.05914 0.06118 Eigenvalues --- 0.06201 0.06222 0.06223 0.06249 0.06254 Eigenvalues --- 0.06852 0.10445 0.13370 0.14527 0.14687 Eigenvalues --- 0.15341 0.15830 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16162 0.16333 Eigenvalues --- 0.27636 0.31625 0.31855 0.32082 0.33103 Eigenvalues --- 0.35740 0.36431 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37276 Eigenvalues --- 0.41796 0.47046 0.55952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.89056372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16023 -0.15017 -0.01005 Iteration 1 RMS(Cart)= 0.00184974 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85907 -0.00030 -0.00011 -0.00089 -0.00100 2.85807 R2 2.84773 -0.00028 -0.00035 -0.00084 -0.00119 2.84654 R3 2.85906 -0.00030 -0.00011 -0.00089 -0.00100 2.85806 R4 2.87247 0.00021 0.00059 0.00080 0.00139 2.87386 R5 2.06067 0.00004 -0.00022 0.00013 -0.00009 2.06058 R6 2.05918 0.00006 -0.00021 0.00020 -0.00002 2.05916 R7 2.05522 0.00006 -0.00017 0.00019 0.00001 2.05524 R8 2.06058 0.00003 -0.00022 0.00009 -0.00012 2.06045 R9 2.06060 0.00003 -0.00022 0.00009 -0.00012 2.06048 R10 2.05922 0.00007 -0.00019 0.00023 0.00003 2.05925 R11 2.06065 0.00004 -0.00022 0.00013 -0.00009 2.06057 R12 2.05524 0.00006 -0.00017 0.00019 0.00001 2.05525 R13 2.05917 0.00006 -0.00021 0.00020 -0.00002 2.05915 R14 2.07423 -0.00003 0.00018 -0.00010 0.00008 2.07431 R15 2.07422 -0.00003 0.00018 -0.00011 0.00008 2.07430 R16 2.62052 0.00017 -0.00039 0.00027 -0.00013 2.62039 R17 1.82824 0.00001 -0.00014 0.00002 -0.00012 1.82811 A1 1.91564 0.00000 0.00014 0.00026 0.00040 1.91604 A2 1.91194 0.00002 0.00011 0.00012 0.00023 1.91217 A3 1.91375 -0.00002 -0.00013 -0.00040 -0.00053 1.91322 A4 1.91567 0.00000 0.00014 0.00025 0.00039 1.91607 A5 1.89300 0.00002 -0.00013 0.00017 0.00004 1.89304 A6 1.91374 -0.00002 -0.00013 -0.00040 -0.00053 1.91320 A7 1.89617 0.00002 0.00015 0.00014 0.00028 1.89645 A8 1.89100 0.00002 0.00022 0.00003 0.00025 1.89125 A9 1.89476 0.00003 0.00009 0.00016 0.00024 1.89500 A10 1.92172 -0.00002 -0.00018 -0.00011 -0.00029 1.92143 A11 1.92364 -0.00001 -0.00010 0.00011 0.00001 1.92365 A12 1.93561 -0.00004 -0.00015 -0.00032 -0.00047 1.93514 A13 1.90501 0.00003 0.00011 0.00020 0.00031 1.90532 A14 1.90504 0.00003 0.00011 0.00020 0.00032 1.90536 A15 1.89433 0.00010 -0.00009 0.00070 0.00060 1.89493 A16 1.92458 -0.00004 -0.00004 -0.00032 -0.00036 1.92422 A17 1.91726 -0.00006 -0.00005 -0.00037 -0.00042 1.91683 A18 1.91726 -0.00006 -0.00005 -0.00037 -0.00042 1.91684 A19 1.89615 0.00002 0.00015 0.00014 0.00029 1.89644 A20 1.89476 0.00003 0.00009 0.00015 0.00025 1.89501 A21 1.89100 0.00002 0.00022 0.00003 0.00025 1.89125 A22 1.92370 -0.00001 -0.00010 0.00010 0.00000 1.92370 A23 1.92170 -0.00002 -0.00018 -0.00011 -0.00029 1.92141 A24 1.93558 -0.00004 -0.00015 -0.00032 -0.00047 1.93511 A25 1.85796 -0.00012 0.00015 -0.00113 -0.00098 1.85698 A26 1.85799 -0.00012 0.00015 -0.00114 -0.00099 1.85700 A27 1.85139 0.00014 0.00005 0.00047 0.00052 1.85191 A28 1.91710 0.00001 -0.00017 -0.00031 -0.00048 1.91662 A29 1.98457 0.00003 -0.00007 0.00092 0.00086 1.98542 A30 1.98456 0.00003 -0.00006 0.00091 0.00085 1.98540 A31 1.92790 0.00008 0.00003 0.00054 0.00058 1.92848 D1 -1.01552 0.00003 0.00111 0.00318 0.00429 -1.01122 D2 1.07208 0.00002 0.00110 0.00315 0.00425 1.07633 D3 -3.10761 0.00001 0.00109 0.00287 0.00397 -3.10364 D4 -3.12001 0.00001 0.00078 0.00264 0.00341 -3.11659 D5 -1.03241 0.00001 0.00077 0.00260 0.00337 -1.02904 D6 1.07109 -0.00001 0.00076 0.00233 0.00309 1.07418 D7 1.06225 0.00004 0.00095 0.00330 0.00425 1.06650 D8 -3.13334 0.00004 0.00094 0.00327 0.00421 -3.12913 D9 -1.02984 0.00002 0.00094 0.00300 0.00393 -1.02591 D10 1.03770 -0.00001 -0.00020 -0.00012 -0.00032 1.03738 D11 -3.14088 -0.00002 -0.00011 -0.00027 -0.00038 -3.14126 D12 -1.05158 -0.00001 -0.00016 -0.00019 -0.00035 -1.05192 D13 3.13993 0.00002 0.00011 0.00035 0.00046 3.14039 D14 -1.03865 0.00001 0.00021 0.00020 0.00040 -1.03825 D15 1.05065 0.00001 0.00016 0.00027 0.00043 1.05109 D16 -1.05277 0.00001 -0.00004 0.00011 0.00007 -1.05270 D17 1.05183 0.00000 0.00005 -0.00004 0.00001 1.05184 D18 3.14114 0.00000 0.00000 0.00004 0.00004 3.14118 D19 3.11896 -0.00001 -0.00072 -0.00243 -0.00316 3.11580 D20 -1.07207 0.00001 -0.00071 -0.00214 -0.00285 -1.07492 D21 1.03139 -0.00001 -0.00072 -0.00241 -0.00312 1.02827 D22 1.01449 -0.00002 -0.00106 -0.00298 -0.00404 1.01045 D23 3.10664 -0.00001 -0.00104 -0.00268 -0.00373 3.10292 D24 -1.07308 -0.00002 -0.00105 -0.00296 -0.00400 -1.07708 D25 -1.06329 -0.00004 -0.00090 -0.00310 -0.00400 -1.06729 D26 1.02887 -0.00002 -0.00089 -0.00280 -0.00369 1.02518 D27 3.13233 -0.00003 -0.00089 -0.00307 -0.00396 3.12837 D28 -1.06987 -0.00005 -0.00004 -0.00087 -0.00091 -1.07078 D29 -3.11445 0.00005 0.00001 0.00058 0.00059 -3.11386 D30 1.04943 0.00000 -0.00001 -0.00014 -0.00015 1.04928 D31 1.02179 -0.00005 -0.00003 -0.00069 -0.00072 1.02107 D32 -1.02279 0.00005 0.00002 0.00076 0.00078 -1.02201 D33 3.14109 0.00000 0.00000 0.00004 0.00004 3.14113 D34 3.11348 -0.00005 -0.00001 -0.00052 -0.00053 3.11295 D35 1.06890 0.00005 0.00004 0.00093 0.00097 1.06987 D36 -1.05040 0.00000 0.00001 0.00022 0.00023 -1.05017 D37 3.14138 0.00000 -0.00001 -0.00009 -0.00010 3.14128 D38 -1.10593 -0.00004 0.00016 -0.00066 -0.00050 -1.10643 D39 1.10549 0.00003 -0.00019 0.00051 0.00032 1.10581 Item Value Threshold Converged? Maximum Force 0.000297 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.006217 0.000006 NO RMS Displacement 0.001850 0.000004 NO Predicted change in Energy=-1.716970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422501 -1.489209 -0.004467 2 6 0 0.085568 -0.773705 1.227342 3 1 0 -0.309604 0.242582 1.228347 4 1 0 -0.265708 -1.312753 2.106772 5 1 0 1.172442 -0.754314 1.193176 6 6 0 -1.928802 -1.485040 -0.011511 7 1 0 -2.283954 -0.454164 -0.007525 8 1 0 -2.284097 -2.003154 -0.902692 9 1 0 -2.281469 -2.000911 0.881220 10 6 0 0.085461 -2.913770 -0.008186 11 1 0 -0.310442 -3.423002 -0.887349 12 1 0 1.172320 -2.893969 -0.042868 13 1 0 -0.265155 -3.405564 0.898763 14 6 0 0.066955 -0.769323 -1.251451 15 1 0 -0.354145 0.243516 -1.209932 16 1 0 -0.353447 -1.312253 -2.107823 17 8 0 1.452103 -0.801136 -1.195287 18 1 0 1.832607 -0.356670 -1.965690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512427 0.000000 3 H 2.128774 1.090414 0.000000 4 H 2.124395 1.089663 1.786792 0.000000 5 H 2.125620 1.087584 1.786477 1.792983 0.000000 6 C 1.506324 2.469503 2.672776 2.698646 3.406310 7 H 2.129867 2.691029 2.431233 3.046431 3.671300 8 H 2.129903 3.415246 3.671959 3.688824 4.230830 9 H 2.121802 2.688624 3.006994 2.457403 3.685217 10 C 1.512419 2.471115 3.412866 2.675747 2.699638 11 H 2.128754 3.412846 4.232337 3.663320 3.694512 12 H 2.125624 2.699998 3.694597 3.031357 2.471018 13 H 2.124382 2.675380 3.663274 2.416432 3.030263 14 C 1.520780 2.478868 2.704653 3.418135 2.683008 15 H 2.111908 2.677385 2.438686 3.664740 3.016796 16 H 2.111916 3.406772 3.680960 4.215509 3.679161 17 O 2.325002 2.781601 3.172848 3.757157 2.405236 18 H 3.196021 3.663539 3.892306 4.679954 3.251519 6 7 8 9 10 6 C 0.000000 7 H 1.090345 0.000000 8 H 1.090357 1.789047 0.000000 9 H 1.089709 1.783900 1.783915 0.000000 10 C 2.469522 3.415228 2.691499 2.688254 0.000000 11 H 2.672430 3.671898 2.431362 3.005849 1.090405 12 H 3.406322 4.230807 3.671467 3.685126 1.087593 13 H 2.699025 3.688857 3.047642 2.457413 1.089656 14 C 2.456166 2.678329 2.677950 3.402968 2.478851 15 H 2.627482 2.378382 2.977690 3.622837 3.406744 16 H 2.627950 2.978997 2.378464 3.622968 2.676933 17 O 3.646858 3.935643 3.935689 4.437443 2.782111 18 H 4.386369 4.559603 4.559399 5.266312 3.663755 11 12 13 14 15 11 H 0.000000 12 H 1.786506 0.000000 13 H 1.786771 1.792968 0.000000 14 C 2.704998 2.682653 3.418112 0.000000 15 H 3.680941 3.679123 4.215484 1.097676 0.000000 16 H 2.438579 3.015598 3.664602 1.097672 1.796282 17 O 3.174204 2.405473 3.757269 1.386651 2.086635 18 H 3.893311 3.251325 4.679899 1.948832 2.390246 16 17 18 16 H 0.000000 17 O 2.086618 0.000000 18 H 2.390015 0.967395 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): 4.5730971 2.7358772 2.7260575 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 286.0256775403 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= 0.000396 -0.000058 0.000094 Rot= 1.000000 0.000001 0.000090 0.000055 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) = -289.393218098 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000025373 -0.000039556 0.000066655 2 6 -0.000057809 -0.000055783 -0.000111937 3 1 -0.000038887 0.000064098 0.000004700 4 1 -0.000011140 -0.000044130 0.000070689 5 1 0.000061994 -0.000001416 0.000000439 6 6 0.000171074 0.000002277 -0.000004087 7 1 -0.000037347 0.000072605 0.000001219 8 1 -0.000037054 -0.000038699 -0.000061668 9 1 -0.000039276 -0.000033608 0.000059409 10 6 -0.000057837 0.000125520 -0.000006119 11 1 -0.000037234 -0.000036231 -0.000053142 12 1 0.000061710 0.000000130 0.000002715 13 1 -0.000012016 -0.000038919 0.000073817 14 6 -0.000063745 0.000046670 -0.000083777 15 1 0.000037347 -0.000044080 0.000002631 16 1 0.000036900 0.000020483 0.000038875 17 8 -0.000017238 -0.000035048 0.000065087 18 1 0.000015184 0.000035687 -0.000065506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171074 RMS 0.000054102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082556 RMS 0.000030559 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= -1.94D-06 DEPred=-1.72D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9565D-02 Trust test= 1.13D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00506 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05123 0.05280 0.05413 0.05912 0.06114 Eigenvalues --- 0.06196 0.06199 0.06219 0.06246 0.06251 Eigenvalues --- 0.06971 0.10731 0.13371 0.14528 0.14719 Eigenvalues --- 0.15021 0.15802 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16309 0.16342 Eigenvalues --- 0.26907 0.30927 0.31855 0.32159 0.33533 Eigenvalues --- 0.35740 0.36790 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37244 0.37371 Eigenvalues --- 0.41949 0.46490 0.56102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.44109380D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18184 -0.19068 -0.00221 0.01106 Iteration 1 RMS(Cart)= 0.00062083 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85807 -0.00006 -0.00016 -0.00015 -0.00031 2.85776 R2 2.84654 -0.00006 -0.00019 -0.00015 -0.00034 2.84620 R3 2.85806 -0.00006 -0.00016 -0.00015 -0.00031 2.85775 R4 2.87386 0.00005 0.00019 0.00017 0.00036 2.87422 R5 2.06058 0.00007 0.00003 0.00015 0.00017 2.06076 R6 2.05916 0.00008 0.00004 0.00016 0.00021 2.05937 R7 2.05524 0.00006 0.00004 0.00012 0.00016 2.05539 R8 2.06045 0.00008 0.00002 0.00017 0.00019 2.06065 R9 2.06048 0.00008 0.00002 0.00017 0.00019 2.06067 R10 2.05925 0.00008 0.00005 0.00015 0.00020 2.05945 R11 2.06057 0.00007 0.00003 0.00015 0.00017 2.06074 R12 2.05525 0.00006 0.00003 0.00012 0.00015 2.05541 R13 2.05915 0.00008 0.00004 0.00016 0.00021 2.05936 R14 2.07431 -0.00005 -0.00003 -0.00012 -0.00015 2.07416 R15 2.07430 -0.00005 -0.00003 -0.00012 -0.00015 2.07415 R16 2.62039 0.00000 0.00009 -0.00021 -0.00012 2.62028 R17 1.82811 0.00007 0.00000 0.00011 0.00012 1.82823 A1 1.91604 0.00000 0.00001 -0.00007 -0.00006 1.91598 A2 1.91217 0.00000 0.00004 0.00001 0.00005 1.91222 A3 1.91322 0.00001 -0.00003 0.00011 0.00008 1.91329 A4 1.91607 0.00000 0.00001 -0.00007 -0.00006 1.91601 A5 1.89304 -0.00001 0.00000 -0.00009 -0.00009 1.89295 A6 1.91320 0.00001 -0.00003 0.00011 0.00008 1.91329 A7 1.89645 0.00000 0.00006 -0.00003 0.00003 1.89649 A8 1.89125 0.00001 0.00004 0.00006 0.00010 1.89135 A9 1.89500 0.00000 0.00008 -0.00007 0.00000 1.89501 A10 1.92143 0.00000 -0.00006 0.00002 -0.00005 1.92138 A11 1.92365 0.00001 -0.00001 0.00008 0.00007 1.92373 A12 1.93514 -0.00001 -0.00010 -0.00006 -0.00016 1.93498 A13 1.90532 0.00001 0.00006 0.00006 0.00012 1.90544 A14 1.90536 0.00001 0.00006 0.00006 0.00012 1.90548 A15 1.89493 0.00002 0.00015 -0.00001 0.00014 1.89507 A16 1.92422 -0.00001 -0.00008 -0.00001 -0.00010 1.92412 A17 1.91683 -0.00001 -0.00009 -0.00005 -0.00014 1.91669 A18 1.91684 -0.00001 -0.00009 -0.00005 -0.00014 1.91670 A19 1.89644 0.00000 0.00006 -0.00003 0.00003 1.89648 A20 1.89501 0.00000 0.00008 -0.00007 0.00001 1.89502 A21 1.89125 0.00001 0.00004 0.00006 0.00010 1.89135 A22 1.92370 0.00001 -0.00001 0.00008 0.00007 1.92377 A23 1.92141 0.00000 -0.00006 0.00002 -0.00005 1.92137 A24 1.93511 -0.00001 -0.00010 -0.00006 -0.00016 1.93495 A25 1.85698 0.00000 -0.00015 0.00014 -0.00001 1.85697 A26 1.85700 0.00000 -0.00015 0.00015 -0.00001 1.85699 A27 1.85191 0.00002 0.00024 -0.00019 0.00006 1.85197 A28 1.91662 0.00001 -0.00015 0.00024 0.00009 1.91671 A29 1.98542 -0.00001 0.00010 -0.00016 -0.00007 1.98536 A30 1.98540 -0.00001 0.00010 -0.00015 -0.00006 1.98535 A31 1.92848 -0.00003 0.00009 -0.00025 -0.00015 1.92833 D1 -1.01122 0.00001 0.00063 0.00072 0.00135 -1.00988 D2 1.07633 0.00001 0.00061 0.00076 0.00137 1.07770 D3 -3.10364 0.00000 0.00055 0.00068 0.00124 -3.10240 D4 -3.11659 0.00001 0.00058 0.00084 0.00143 -3.11517 D5 -1.02904 0.00002 0.00057 0.00088 0.00145 -1.02759 D6 1.07418 0.00001 0.00051 0.00081 0.00132 1.07550 D7 1.06650 0.00000 0.00061 0.00063 0.00124 1.06775 D8 -3.12913 0.00000 0.00060 0.00067 0.00127 -3.12786 D9 -1.02591 0.00000 0.00054 0.00059 0.00113 -1.02478 D10 1.03738 0.00000 -0.00001 0.00005 0.00004 1.03743 D11 -3.14126 0.00000 -0.00004 0.00011 0.00007 -3.14118 D12 -1.05192 0.00000 -0.00002 0.00008 0.00006 -1.05186 D13 3.14039 0.00000 0.00005 -0.00002 0.00003 3.14042 D14 -1.03825 0.00000 0.00002 0.00004 0.00006 -1.03819 D15 1.05109 0.00000 0.00004 0.00001 0.00005 1.05113 D16 -1.05270 0.00000 0.00002 0.00002 0.00004 -1.05266 D17 1.05184 0.00000 -0.00001 0.00008 0.00007 1.05191 D18 3.14118 0.00000 0.00001 0.00005 0.00006 3.14123 D19 3.11580 -0.00001 -0.00054 -0.00074 -0.00128 3.11452 D20 -1.07492 -0.00001 -0.00047 -0.00071 -0.00118 -1.07609 D21 1.02827 -0.00001 -0.00053 -0.00078 -0.00131 1.02697 D22 1.01045 0.00000 -0.00059 -0.00062 -0.00120 1.00925 D23 3.10292 0.00000 -0.00052 -0.00058 -0.00110 3.10182 D24 -1.07708 -0.00001 -0.00057 -0.00066 -0.00123 -1.07831 D25 -1.06729 0.00000 -0.00057 -0.00053 -0.00110 -1.06839 D26 1.02518 0.00001 -0.00050 -0.00050 -0.00100 1.02418 D27 3.12837 0.00000 -0.00056 -0.00057 -0.00113 3.12724 D28 -1.07078 0.00001 -0.00015 0.00030 0.00015 -1.07062 D29 -3.11386 0.00000 0.00017 -0.00011 0.00006 -3.11380 D30 1.04928 0.00000 0.00001 0.00009 0.00010 1.04938 D31 1.02107 0.00001 -0.00016 0.00023 0.00007 1.02114 D32 -1.02201 -0.00001 0.00017 -0.00019 -0.00002 -1.02203 D33 3.14113 0.00000 0.00001 0.00001 0.00002 3.14115 D34 3.11295 0.00000 -0.00016 0.00015 -0.00001 3.11294 D35 1.06987 -0.00001 0.00016 -0.00026 -0.00010 1.06977 D36 -1.05017 0.00000 0.00000 -0.00006 -0.00006 -1.05023 D37 3.14128 0.00000 -0.00002 -0.00007 -0.00009 3.14120 D38 -1.10643 0.00000 0.00000 -0.00010 -0.00010 -1.10653 D39 1.10581 -0.00001 -0.00004 -0.00005 -0.00009 1.10573 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.002412 0.000006 NO RMS Displacement 0.000621 0.000004 NO Predicted change in Energy=-1.869683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422439 -1.489235 -0.004414 2 6 0 0.085368 -0.773847 1.227370 3 1 0 -0.310881 0.242118 1.229049 4 1 0 -0.264926 -1.313663 2.106857 5 1 0 1.172293 -0.753402 1.192794 6 6 0 -1.928560 -1.484941 -0.011680 7 1 0 -2.283785 -0.453982 -0.007783 8 1 0 -2.283925 -2.003109 -0.902926 9 1 0 -2.281577 -2.000763 0.881070 10 6 0 0.085263 -2.913715 -0.008052 11 1 0 -0.311594 -3.423324 -0.886680 12 1 0 1.172176 -2.894090 -0.043709 13 1 0 -0.264495 -3.405222 0.899515 14 6 0 0.067187 -0.769269 -1.251518 15 1 0 -0.353794 0.243534 -1.209975 16 1 0 -0.353131 -1.312158 -2.107856 17 8 0 1.452273 -0.801113 -1.195345 18 1 0 1.832682 -0.356658 -1.965878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512263 0.000000 3 H 2.128723 1.090505 0.000000 4 H 2.124406 1.089772 1.786928 0.000000 5 H 2.125542 1.087666 1.786667 1.793042 0.000000 6 C 1.506144 2.469171 2.671896 2.699113 3.406052 7 H 2.129875 2.690874 2.430362 3.047383 3.670901 8 H 2.129911 3.415083 3.671412 3.689239 4.230750 9 H 2.121824 2.688434 3.005869 2.457955 3.685417 10 C 1.512255 2.470890 3.412716 2.675002 2.700114 11 H 2.128703 3.412698 4.232230 3.662528 3.695215 12 H 2.125549 2.700411 3.695290 3.031162 2.472141 13 H 2.124392 2.674701 3.662490 2.415014 3.030267 14 C 1.520971 2.478958 2.705374 3.418383 2.682567 15 H 2.112008 2.677420 2.439402 3.665260 3.015978 16 H 2.112020 3.406727 3.681371 4.215636 3.678779 17 O 2.325161 2.781855 3.174071 3.757128 2.404968 18 H 3.196192 3.663876 3.893707 4.680063 3.251266 6 7 8 9 10 6 C 0.000000 7 H 1.090448 0.000000 8 H 1.090460 1.789155 0.000000 9 H 1.089815 1.783983 1.783999 0.000000 10 C 2.469188 3.415065 2.691292 2.688112 0.000000 11 H 2.671616 3.671374 2.430507 3.004904 1.090497 12 H 3.406066 4.230731 3.671067 3.685330 1.087675 13 H 2.699420 3.689247 3.048412 2.457940 1.089765 14 C 2.456092 2.678311 2.677986 3.403116 2.478947 15 H 2.627436 2.378373 2.977766 3.622938 3.406700 16 H 2.627886 2.978959 2.378494 3.623087 2.677004 17 O 3.646740 3.935598 3.935668 4.437600 2.782349 18 H 4.386212 4.559485 4.559290 5.266434 3.664027 11 12 13 14 15 11 H 0.000000 12 H 1.786690 0.000000 13 H 1.786907 1.793028 0.000000 14 C 2.705659 2.682287 3.418363 0.000000 15 H 3.681324 3.678783 4.215607 1.097598 0.000000 16 H 2.439266 3.014925 3.665113 1.097593 1.796209 17 O 3.175294 2.405259 3.757274 1.386590 2.086475 18 H 3.894487 3.251087 4.679997 1.948725 2.390041 16 17 18 16 H 0.000000 17 O 2.086463 0.000000 18 H 2.389753 0.967458 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): 4.5735092 2.7358585 2.7259587 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 286.0278622012 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= 0.000119 0.000007 -0.000007 Rot= 1.000000 0.000000 0.000020 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) = -289.393218298 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 0.000021923 0.000007072 -0.000013915 2 6 -0.000002586 0.000003611 -0.000009606 3 1 -0.000004105 0.000011011 0.000003367 4 1 -0.000000884 -0.000005677 0.000008429 5 1 0.000011821 0.000002563 0.000002434 6 6 -0.000003373 0.000001675 -0.000003411 7 1 -0.000008554 0.000012229 -0.000000971 8 1 -0.000008365 -0.000006559 -0.000010569 9 1 -0.000006982 -0.000004170 0.000008320 10 6 -0.000002692 0.000007026 -0.000006982 11 1 -0.000002946 -0.000008572 -0.000007566 12 1 0.000011886 -0.000003239 0.000000133 13 1 -0.000001420 -0.000004174 0.000009546 14 6 -0.000062491 0.000004101 -0.000008623 15 1 0.000005079 -0.000005810 0.000011731 16 1 0.000005103 -0.000006861 0.000010463 17 8 0.000042438 -0.000009629 0.000020344 18 1 0.000006147 0.000005401 -0.000013122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062491 RMS 0.000013110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048250 RMS 0.000008386 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= -2.00D-07 DEPred=-1.87D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00466 0.00766 0.00766 0.00766 0.01294 Eigenvalues --- 0.05105 0.05281 0.05381 0.05911 0.06113 Eigenvalues --- 0.06176 0.06194 0.06219 0.06245 0.06250 Eigenvalues --- 0.07039 0.10705 0.13371 0.14527 0.14635 Eigenvalues --- 0.14874 0.15835 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.16331 0.16385 Eigenvalues --- 0.28234 0.31807 0.31855 0.33453 0.34394 Eigenvalues --- 0.35740 0.36581 0.36974 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37357 Eigenvalues --- 0.37627 0.46703 0.55421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.10310824D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02324 0.00226 -0.04630 0.01917 0.00163 Iteration 1 RMS(Cart)= 0.00009390 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85776 0.00001 -0.00002 0.00003 0.00001 2.85778 R2 2.84620 0.00003 0.00001 0.00005 0.00006 2.84626 R3 2.85775 0.00001 -0.00002 0.00003 0.00001 2.85776 R4 2.87422 -0.00002 -0.00003 -0.00003 -0.00007 2.87415 R5 2.06076 0.00001 0.00003 0.00000 0.00004 2.06079 R6 2.05937 0.00001 0.00003 0.00000 0.00003 2.05940 R7 2.05539 0.00001 0.00003 0.00001 0.00004 2.05543 R8 2.06065 0.00001 0.00003 0.00001 0.00004 2.06069 R9 2.06067 0.00001 0.00003 0.00001 0.00004 2.06071 R10 2.05945 0.00001 0.00003 0.00000 0.00004 2.05949 R11 2.06074 0.00001 0.00003 0.00000 0.00004 2.06078 R12 2.05541 0.00001 0.00003 0.00001 0.00004 2.05544 R13 2.05936 0.00001 0.00003 0.00000 0.00003 2.05939 R14 2.07416 -0.00001 -0.00003 0.00000 -0.00002 2.07413 R15 2.07415 -0.00001 -0.00003 0.00000 -0.00003 2.07413 R16 2.62028 0.00005 0.00005 0.00008 0.00013 2.62040 R17 1.82823 0.00002 0.00002 0.00002 0.00003 1.82826 A1 1.91598 0.00000 -0.00001 0.00002 0.00001 1.91599 A2 1.91222 0.00000 -0.00001 0.00004 0.00003 1.91225 A3 1.91329 0.00000 0.00001 -0.00002 -0.00002 1.91328 A4 1.91601 0.00000 -0.00001 0.00002 0.00001 1.91601 A5 1.89295 0.00000 0.00002 -0.00004 -0.00002 1.89293 A6 1.91329 0.00000 0.00001 -0.00002 -0.00001 1.91328 A7 1.89649 0.00000 -0.00001 0.00005 0.00004 1.89652 A8 1.89135 0.00000 -0.00002 0.00002 0.00000 1.89135 A9 1.89501 0.00000 0.00000 0.00003 0.00003 1.89504 A10 1.92138 0.00000 0.00001 -0.00003 -0.00002 1.92137 A11 1.92373 0.00000 0.00001 -0.00003 -0.00001 1.92372 A12 1.93498 0.00000 0.00000 -0.00004 -0.00004 1.93494 A13 1.90544 0.00000 0.00000 0.00004 0.00003 1.90548 A14 1.90548 0.00000 0.00000 0.00004 0.00003 1.90551 A15 1.89507 0.00000 0.00003 -0.00001 0.00002 1.89509 A16 1.92412 0.00000 -0.00001 -0.00002 -0.00003 1.92409 A17 1.91669 0.00000 -0.00001 -0.00002 -0.00003 1.91666 A18 1.91670 0.00000 -0.00001 -0.00002 -0.00003 1.91667 A19 1.89648 0.00000 -0.00001 0.00005 0.00004 1.89652 A20 1.89502 0.00000 0.00000 0.00003 0.00003 1.89505 A21 1.89135 0.00000 -0.00002 0.00002 0.00000 1.89135 A22 1.92377 0.00000 0.00001 -0.00003 -0.00001 1.92375 A23 1.92137 0.00000 0.00001 -0.00003 -0.00001 1.92135 A24 1.93495 0.00000 0.00000 -0.00004 -0.00004 1.93492 A25 1.85697 -0.00001 -0.00004 0.00001 -0.00004 1.85694 A26 1.85699 -0.00001 -0.00004 0.00001 -0.00004 1.85696 A27 1.85197 0.00000 0.00001 -0.00003 -0.00002 1.85195 A28 1.91671 0.00001 0.00001 0.00010 0.00011 1.91682 A29 1.98536 0.00000 0.00003 -0.00004 -0.00002 1.98534 A30 1.98535 0.00000 0.00003 -0.00004 -0.00002 1.98533 A31 1.92833 0.00000 0.00001 -0.00003 -0.00002 1.92831 D1 -1.00988 0.00000 -0.00001 0.00022 0.00021 -1.00967 D2 1.07770 0.00000 -0.00001 0.00022 0.00021 1.07791 D3 -3.10240 0.00000 -0.00002 0.00020 0.00019 -3.10221 D4 -3.11517 0.00000 0.00002 0.00016 0.00018 -3.11499 D5 -1.02759 0.00000 0.00002 0.00016 0.00018 -1.02741 D6 1.07550 0.00000 0.00001 0.00014 0.00015 1.07565 D7 1.06775 0.00000 0.00001 0.00017 0.00018 1.06793 D8 -3.12786 0.00000 0.00001 0.00017 0.00019 -3.12767 D9 -1.02478 0.00000 0.00000 0.00016 0.00016 -1.02462 D10 1.03743 0.00000 0.00002 -0.00001 0.00001 1.03744 D11 -3.14118 0.00000 0.00001 0.00001 0.00002 -3.14117 D12 -1.05186 0.00000 0.00001 0.00000 0.00002 -1.05185 D13 3.14042 0.00000 0.00000 0.00006 0.00006 3.14049 D14 -1.03819 0.00000 -0.00002 0.00008 0.00007 -1.03812 D15 1.05113 0.00000 -0.00001 0.00007 0.00007 1.05120 D16 -1.05266 0.00000 0.00001 0.00003 0.00004 -1.05262 D17 1.05191 0.00000 0.00000 0.00005 0.00004 1.05196 D18 3.14123 0.00000 0.00000 0.00004 0.00004 3.14128 D19 3.11452 0.00000 -0.00002 -0.00009 -0.00010 3.11442 D20 -1.07609 0.00000 -0.00001 -0.00008 -0.00008 -1.07618 D21 1.02697 0.00000 -0.00002 -0.00009 -0.00011 1.02686 D22 1.00925 0.00000 0.00001 -0.00015 -0.00014 1.00911 D23 3.10182 0.00000 0.00002 -0.00014 -0.00012 3.10170 D24 -1.07831 0.00000 0.00001 -0.00015 -0.00014 -1.07845 D25 -1.06839 0.00000 -0.00001 -0.00010 -0.00011 -1.06850 D26 1.02418 0.00000 0.00000 -0.00009 -0.00009 1.02409 D27 3.12724 0.00000 -0.00001 -0.00011 -0.00012 3.12712 D28 -1.07062 0.00000 -0.00001 0.00009 0.00008 -1.07055 D29 -3.11380 0.00000 0.00002 -0.00003 -0.00002 -3.11382 D30 1.04938 0.00000 0.00000 0.00003 0.00003 1.04941 D31 1.02114 0.00000 -0.00001 0.00008 0.00006 1.02121 D32 -1.02203 0.00000 0.00002 -0.00004 -0.00003 -1.02206 D33 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D34 3.11294 0.00000 -0.00001 0.00007 0.00005 3.11300 D35 1.06977 0.00000 0.00002 -0.00006 -0.00004 1.06973 D36 -1.05023 0.00000 0.00000 0.00001 0.00001 -1.05023 D37 3.14120 0.00000 0.00000 -0.00007 -0.00008 3.14112 D38 -1.10653 -0.00001 -0.00003 -0.00011 -0.00014 -1.10668 D39 1.10573 0.00001 0.00003 -0.00004 -0.00001 1.10571 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.140489D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422436 -1.489228 -0.004419 2 6 0 0.085366 -0.773818 1.227363 3 1 0 -0.311031 0.242110 1.229163 4 1 0 -0.264767 -1.313743 2.106868 5 1 0 1.172305 -0.753204 1.192733 6 6 0 -1.928588 -1.484922 -0.011715 7 1 0 -2.283848 -0.453950 -0.007859 8 1 0 -2.283983 -2.003126 -0.902957 9 1 0 -2.281656 -2.000714 0.881055 10 6 0 0.085267 -2.913714 -0.008088 11 1 0 -0.311675 -3.423382 -0.886666 12 1 0 1.172196 -2.894123 -0.043844 13 1 0 -0.264391 -3.405212 0.899544 14 6 0 0.067181 -0.769271 -1.251488 15 1 0 -0.353762 0.243531 -1.209873 16 1 0 -0.353124 -1.312191 -2.107796 17 8 0 1.452332 -0.801146 -1.195301 18 1 0 1.832746 -0.356738 -1.965883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512271 0.000000 3 H 2.128771 1.090524 0.000000 4 H 2.124426 1.089790 1.786949 0.000000 5 H 2.125584 1.087685 1.786690 1.793048 0.000000 6 C 1.506175 2.469209 2.671873 2.699258 3.406118 7 H 2.129945 2.690961 2.430377 3.047623 3.670963 8 H 2.129981 3.415155 3.671452 3.689380 4.230857 9 H 2.121881 2.688493 3.005795 2.458126 3.685548 10 C 1.512262 2.470930 3.412780 2.674971 2.700264 11 H 2.128751 3.412764 4.232324 3.662516 3.695396 12 H 2.125591 2.700529 3.695465 3.031175 2.472378 13 H 2.124411 2.674702 3.662483 2.414927 3.030379 14 C 1.520936 2.478922 2.705469 3.418362 2.682495 15 H 2.111940 2.677303 2.439410 3.665214 3.015771 16 H 2.111952 3.406671 3.681429 4.215590 3.678708 17 O 2.325170 2.781842 3.174249 3.757061 2.404875 18 H 3.196204 3.663893 3.893933 4.680034 3.251188 6 7 8 9 10 6 C 0.000000 7 H 1.090471 0.000000 8 H 1.090483 1.789175 0.000000 9 H 1.089834 1.783999 1.784015 0.000000 10 C 2.469225 3.415135 2.691340 2.688209 0.000000 11 H 2.671625 3.671417 2.430513 3.004938 1.090516 12 H 3.406133 4.230837 3.671121 3.685473 1.087693 13 H 2.699529 3.689381 3.048542 2.458112 1.089783 14 C 2.456071 2.678316 2.678030 3.403120 2.478913 15 H 2.627396 2.378350 2.977822 3.622898 3.406645 16 H 2.627828 2.978927 2.378497 3.623056 2.676908 17 O 3.646785 3.935683 3.935768 4.437666 2.782317 18 H 4.386251 4.559567 4.559371 5.266499 3.663983 11 12 13 14 15 11 H 0.000000 12 H 1.786712 0.000000 13 H 1.786928 1.793035 0.000000 14 C 2.705723 2.682249 3.418343 0.000000 15 H 3.681371 3.678728 4.215561 1.097585 0.000000 16 H 2.439263 3.014798 3.665065 1.097580 1.796257 17 O 3.175390 2.405178 3.757216 1.386656 2.086513 18 H 3.894555 3.250981 4.679941 1.948785 2.390123 16 17 18 16 H 0.000000 17 O 2.086500 0.000000 18 H 2.389781 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734211 2.7358230 2.7259533 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 286.0255121800 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= 0.000022 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000003 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) = -289.393218310 A.U. after 5 cycles NFock= 5 Conv=0.71D-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 0.000009860 0.000003616 -0.000007749 2 6 0.000000910 0.000002380 0.000007806 3 1 -0.000001350 -0.000001590 -0.000001375 4 1 0.000000269 0.000000278 -0.000001301 5 1 -0.000000930 -0.000000082 -0.000001801 6 6 -0.000013701 0.000000183 -0.000000673 7 1 0.000002391 -0.000000699 -0.000000857 8 1 0.000002599 -0.000000056 0.000000601 9 1 0.000001611 0.000000736 -0.000000353 10 6 0.000001000 -0.000007559 0.000002708 11 1 -0.000000366 0.000001797 0.000001120 12 1 -0.000000890 0.000001694 0.000000255 13 1 -0.000000130 0.000001293 -0.000000402 14 6 -0.000014961 0.000000190 -0.000002397 15 1 0.000004131 -0.000000372 0.000001125 16 1 0.000004073 -0.000000334 0.000000320 17 8 0.000007896 0.000000500 0.000003363 18 1 -0.000002410 -0.000001973 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014961 RMS 0.000004036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007007 RMS 0.000001639 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.22D-08 DEPred=-1.14D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.42D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00439 0.00758 0.00766 0.00766 0.01276 Eigenvalues --- 0.05200 0.05281 0.05366 0.05911 0.06112 Eigenvalues --- 0.06192 0.06195 0.06219 0.06245 0.06250 Eigenvalues --- 0.06642 0.10871 0.13371 0.14526 0.14786 Eigenvalues --- 0.15255 0.15758 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16081 0.16337 0.17023 Eigenvalues --- 0.28294 0.30817 0.31855 0.32990 0.33722 Eigenvalues --- 0.35740 0.36816 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37312 0.37402 Eigenvalues --- 0.39911 0.46865 0.55802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09195 -0.07638 -0.02600 0.01092 -0.00048 Iteration 1 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85778 0.00000 0.00001 0.00000 0.00001 2.85779 R2 2.84626 0.00001 0.00001 0.00001 0.00003 2.84628 R3 2.85776 0.00000 0.00001 0.00000 0.00001 2.85777 R4 2.87415 0.00000 -0.00001 0.00000 -0.00002 2.87414 R5 2.06079 0.00000 0.00001 -0.00001 0.00000 2.06079 R6 2.05940 0.00000 0.00001 -0.00001 0.00000 2.05940 R7 2.05543 0.00000 0.00001 0.00000 0.00000 2.05543 R8 2.06069 0.00000 0.00001 -0.00001 0.00000 2.06069 R9 2.06071 0.00000 0.00001 -0.00001 0.00000 2.06071 R10 2.05949 0.00000 0.00001 0.00000 0.00000 2.05949 R11 2.06078 0.00000 0.00001 -0.00001 0.00000 2.06078 R12 2.05544 0.00000 0.00001 0.00000 0.00000 2.05544 R13 2.05939 0.00000 0.00001 -0.00001 0.00000 2.05939 R14 2.07413 0.00000 0.00000 0.00000 -0.00001 2.07413 R15 2.07413 0.00000 0.00000 0.00000 -0.00001 2.07412 R16 2.62040 0.00000 0.00001 0.00002 0.00003 2.62043 R17 1.82826 0.00000 0.00001 0.00000 0.00000 1.82826 A1 1.91599 0.00000 0.00000 0.00000 0.00000 1.91598 A2 1.91225 0.00000 0.00000 -0.00001 0.00000 1.91224 A3 1.91328 0.00000 0.00001 0.00000 0.00000 1.91328 A4 1.91601 0.00000 0.00000 0.00000 -0.00001 1.91601 A5 1.89293 0.00000 0.00000 0.00001 0.00000 1.89293 A6 1.91328 0.00000 0.00001 0.00000 0.00001 1.91328 A7 1.89652 0.00000 0.00000 -0.00001 -0.00001 1.89651 A8 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A9 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89503 A10 1.92137 0.00000 0.00000 0.00001 0.00001 1.92137 A11 1.92372 0.00000 0.00000 0.00001 0.00001 1.92373 A12 1.93494 0.00000 0.00000 0.00001 0.00001 1.93495 A13 1.90548 0.00000 0.00000 -0.00001 -0.00001 1.90546 A14 1.90551 0.00000 0.00000 -0.00001 -0.00001 1.90550 A15 1.89509 0.00000 0.00000 0.00000 -0.00001 1.89508 A16 1.92409 0.00000 0.00000 0.00001 0.00001 1.92410 A17 1.91666 0.00000 0.00000 0.00001 0.00001 1.91667 A18 1.91667 0.00000 0.00000 0.00001 0.00001 1.91668 A19 1.89652 0.00000 0.00000 -0.00001 -0.00001 1.89650 A20 1.89505 0.00000 0.00000 -0.00001 -0.00001 1.89504 A21 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A22 1.92375 0.00000 0.00000 0.00001 0.00001 1.92376 A23 1.92135 0.00000 0.00000 0.00001 0.00001 1.92136 A24 1.93492 0.00000 0.00000 0.00001 0.00001 1.93492 A25 1.85694 0.00000 0.00001 0.00000 0.00001 1.85695 A26 1.85696 0.00000 0.00001 0.00001 0.00001 1.85697 A27 1.85195 0.00000 -0.00001 -0.00001 -0.00001 1.85194 A28 1.91682 0.00000 0.00002 0.00002 0.00003 1.91686 A29 1.98534 0.00000 -0.00001 -0.00001 -0.00002 1.98532 A30 1.98533 0.00000 -0.00001 -0.00001 -0.00002 1.98531 A31 1.92831 0.00000 -0.00001 -0.00002 -0.00003 1.92828 D1 -1.00967 0.00000 0.00000 0.00008 0.00008 -1.00959 D2 1.07791 0.00000 0.00000 0.00008 0.00008 1.07800 D3 -3.10221 0.00000 0.00000 0.00008 0.00008 -3.10213 D4 -3.11499 0.00000 0.00001 0.00009 0.00009 -3.11490 D5 -1.02741 0.00000 0.00001 0.00009 0.00009 -1.02732 D6 1.07565 0.00000 0.00000 0.00009 0.00009 1.07574 D7 1.06793 0.00000 -0.00001 0.00009 0.00008 1.06801 D8 -3.12767 0.00000 0.00000 0.00009 0.00008 -3.12759 D9 -1.02462 0.00000 -0.00001 0.00009 0.00008 -1.02453 D10 1.03744 0.00000 0.00000 0.00004 0.00004 1.03748 D11 -3.14117 0.00000 0.00001 0.00003 0.00004 -3.14113 D12 -1.05185 0.00000 0.00001 0.00004 0.00004 -1.05180 D13 3.14049 0.00000 0.00000 0.00003 0.00003 3.14051 D14 -1.03812 0.00000 0.00000 0.00002 0.00003 -1.03809 D15 1.05120 0.00000 0.00000 0.00003 0.00003 1.05123 D16 -1.05262 0.00000 0.00000 0.00003 0.00004 -1.05258 D17 1.05196 0.00000 0.00001 0.00003 0.00004 1.05199 D18 3.14128 0.00000 0.00000 0.00003 0.00004 3.14131 D19 3.11442 0.00000 0.00000 -0.00003 -0.00003 3.11438 D20 -1.07618 0.00000 0.00000 -0.00004 -0.00003 -1.07621 D21 1.02686 0.00000 0.00000 -0.00003 -0.00003 1.02682 D22 1.00911 0.00000 0.00001 -0.00003 -0.00002 1.00909 D23 3.10170 0.00000 0.00001 -0.00003 -0.00002 3.10168 D24 -1.07845 0.00000 0.00001 -0.00003 -0.00002 -1.07847 D25 -1.06850 0.00000 0.00001 -0.00004 -0.00002 -1.06853 D26 1.02409 0.00000 0.00001 -0.00004 -0.00003 1.02406 D27 3.12712 0.00000 0.00001 -0.00004 -0.00003 3.12710 D28 -1.07055 0.00000 0.00002 0.00002 0.00004 -1.07051 D29 -3.11382 0.00000 -0.00001 0.00000 -0.00001 -3.11383 D30 1.04941 0.00000 0.00001 0.00001 0.00001 1.04942 D31 1.02121 0.00000 0.00001 0.00002 0.00004 1.02125 D32 -1.02206 0.00000 -0.00001 0.00000 -0.00001 -1.02207 D33 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D34 3.11300 0.00000 0.00001 0.00003 0.00004 3.11304 D35 1.06973 0.00000 -0.00002 0.00000 -0.00001 1.06972 D36 -1.05023 0.00000 0.00000 0.00001 0.00001 -1.05022 D37 3.14112 0.00000 -0.00001 -0.00008 -0.00008 3.14103 D38 -1.10668 0.00000 -0.00001 -0.00008 -0.00009 -1.10677 D39 1.10571 0.00000 -0.00001 -0.00008 -0.00008 1.10563 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.033122D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422436 -1.489222 -0.004424 2 6 0 0.085360 -0.773818 1.227372 3 1 0 -0.311115 0.242079 1.229210 4 1 0 -0.264705 -1.313801 2.106869 5 1 0 1.172296 -0.753133 1.192693 6 6 0 -1.928601 -1.484920 -0.011720 7 1 0 -2.283851 -0.453944 -0.007898 8 1 0 -2.283982 -2.003154 -0.902950 9 1 0 -2.281661 -2.000686 0.881069 10 6 0 0.085266 -2.913713 -0.008089 11 1 0 -0.311699 -3.423378 -0.886659 12 1 0 1.172195 -2.894112 -0.043868 13 1 0 -0.264376 -3.405201 0.899554 14 6 0 0.067180 -0.769260 -1.251481 15 1 0 -0.353724 0.243553 -1.209851 16 1 0 -0.353102 -1.312172 -2.107799 17 8 0 1.452345 -0.801154 -1.195283 18 1 0 1.832744 -0.356805 -1.965906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512276 0.000000 3 H 2.128767 1.090524 0.000000 4 H 2.124431 1.089790 1.786953 0.000000 5 H 2.125579 1.087686 1.786697 1.793053 0.000000 6 C 1.506189 2.469220 2.671833 2.699306 3.406125 7 H 2.129948 2.690979 2.430344 3.047711 3.670952 8 H 2.129984 3.415160 3.671428 3.689404 4.230855 9 H 2.121889 2.688478 3.005703 2.458152 3.685556 10 C 1.512266 2.470933 3.412778 2.674929 2.700300 11 H 2.128746 3.412762 4.232313 3.662477 3.695424 12 H 2.125587 2.700538 3.695488 3.031128 2.472423 13 H 2.124414 2.674688 3.662446 2.414863 3.030416 14 C 1.520928 2.478924 2.705502 3.418361 2.682449 15 H 2.111938 2.677292 2.439433 3.665229 3.015682 16 H 2.111952 3.406675 3.681452 4.215596 3.678670 17 O 2.325163 2.781843 3.174317 3.757030 2.404820 18 H 3.196188 3.663915 3.894041 4.680024 3.251156 6 7 8 9 10 6 C 0.000000 7 H 1.090472 0.000000 8 H 1.090483 1.789182 0.000000 9 H 1.089835 1.784006 1.784022 0.000000 10 C 2.469235 3.415140 2.691325 2.688227 0.000000 11 H 2.671612 3.671395 2.430473 3.004941 1.090516 12 H 3.406140 4.230836 3.671101 3.685491 1.087694 13 H 2.699546 3.689399 3.048535 2.458139 1.089783 14 C 2.456078 2.678296 2.678047 3.403122 2.478917 15 H 2.627426 2.378357 2.977881 3.622912 3.406651 16 H 2.627848 2.978915 2.378532 3.623083 2.676917 17 O 3.646800 3.935683 3.935785 4.437670 2.782308 18 H 4.386251 4.559560 4.559361 5.266492 3.663946 11 12 13 14 15 11 H 0.000000 12 H 1.786717 0.000000 13 H 1.786933 1.793040 0.000000 14 C 2.705732 2.682235 3.418343 0.000000 15 H 3.681385 3.678707 4.215564 1.097580 0.000000 16 H 2.439280 3.014777 3.665081 1.097575 1.796271 17 O 3.175399 2.405143 3.757198 1.386671 2.086506 18 H 3.894519 3.250921 4.679903 1.948778 2.390123 16 17 18 16 H 0.000000 17 O 2.086496 0.000000 18 H 2.389724 0.967476 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): 4.5734117 2.7358186 2.7259467 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 286.0251457642 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= 0.000002 0.000001 0.000010 Rot= 1.000000 -0.000001 0.000002 0.000001 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) = -289.393218312 A.U. after 4 cycles NFock= 4 Conv=0.72D-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 0.000001839 0.000000588 -0.000002497 2 6 0.000000827 0.000002125 0.000003967 3 1 -0.000000235 -0.000001327 -0.000000337 4 1 0.000000141 0.000000923 -0.000001671 5 1 -0.000001591 0.000000342 -0.000000542 6 6 -0.000006325 0.000000324 -0.000000862 7 1 0.000001348 -0.000001460 -0.000000871 8 1 0.000001542 0.000000454 0.000001157 9 1 0.000001343 0.000001156 -0.000001269 10 6 0.000000890 -0.000004121 0.000000937 11 1 0.000000585 0.000000735 0.000001493 12 1 -0.000001492 0.000000463 0.000000447 13 1 -0.000000111 0.000001294 -0.000001082 14 6 -0.000000875 -0.000002174 0.000001760 15 1 0.000000681 0.000000599 0.000000005 16 1 0.000000743 0.000000092 -0.000001064 17 8 0.000000955 0.000002355 0.000000235 18 1 -0.000000264 -0.000002369 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002003 RMS 0.000000770 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.42D-09 DEPred=-1.03D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.46D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00357 0.00685 0.00766 0.00766 0.01105 Eigenvalues --- 0.05232 0.05278 0.05413 0.05907 0.06122 Eigenvalues --- 0.06193 0.06194 0.06218 0.06245 0.06249 Eigenvalues --- 0.07029 0.10699 0.13370 0.14457 0.14589 Eigenvalues --- 0.14824 0.15663 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16088 0.16249 0.16980 Eigenvalues --- 0.28300 0.31787 0.31885 0.33025 0.33643 Eigenvalues --- 0.35740 0.36908 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37247 0.37321 0.37391 Eigenvalues --- 0.40897 0.47060 0.55794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.68788 -0.70751 0.00632 0.01739 -0.00408 Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 0.00000 0.00001 0.00000 0.00001 2.85780 R2 2.84628 0.00000 0.00002 0.00000 0.00002 2.84630 R3 2.85777 0.00000 0.00001 0.00000 0.00001 2.85778 R4 2.87414 0.00000 -0.00001 0.00000 -0.00001 2.87413 R5 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R6 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R7 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R9 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R10 2.05949 0.00000 0.00000 0.00000 0.00000 2.05948 R11 2.06078 0.00000 0.00000 0.00000 0.00000 2.06077 R12 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R13 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R14 2.07413 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.07412 0.00000 0.00000 0.00000 0.00000 2.07411 R16 2.62043 0.00000 0.00002 0.00000 0.00001 2.62044 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A2 1.91224 0.00000 0.00000 0.00001 0.00000 1.91224 A3 1.91328 0.00000 0.00000 0.00000 0.00000 1.91328 A4 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A5 1.89293 0.00000 0.00000 0.00000 0.00000 1.89293 A6 1.91328 0.00000 0.00000 0.00000 0.00000 1.91329 A7 1.89651 0.00000 -0.00001 0.00000 0.00000 1.89651 A8 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A9 1.89503 0.00000 -0.00001 0.00000 -0.00001 1.89502 A10 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A11 1.92373 0.00000 0.00001 0.00000 0.00001 1.92373 A12 1.93495 0.00000 0.00000 0.00000 0.00001 1.93495 A13 1.90546 0.00000 -0.00001 0.00000 -0.00001 1.90546 A14 1.90550 0.00000 -0.00001 0.00000 -0.00001 1.90549 A15 1.89508 0.00000 0.00000 -0.00001 -0.00001 1.89507 A16 1.92410 0.00000 0.00001 0.00000 0.00001 1.92411 A17 1.91667 0.00000 0.00001 0.00000 0.00001 1.91668 A18 1.91668 0.00000 0.00001 0.00000 0.00001 1.91669 A19 1.89650 0.00000 -0.00001 0.00000 0.00000 1.89650 A20 1.89504 0.00000 -0.00001 0.00000 -0.00001 1.89503 A21 1.89135 0.00000 0.00000 0.00000 -0.00001 1.89134 A22 1.92376 0.00000 0.00000 0.00000 0.00000 1.92376 A23 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A24 1.93492 0.00000 0.00001 0.00000 0.00001 1.93493 A25 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A26 1.85697 0.00000 0.00001 0.00000 0.00001 1.85698 A27 1.85194 0.00000 -0.00001 0.00001 0.00000 1.85194 A28 1.91686 0.00000 0.00002 0.00000 0.00002 1.91687 A29 1.98532 0.00000 -0.00001 0.00000 -0.00001 1.98531 A30 1.98531 0.00000 -0.00001 0.00000 -0.00001 1.98530 A31 1.92828 0.00000 -0.00002 0.00000 -0.00001 1.92826 D1 -1.00959 0.00000 0.00005 0.00004 0.00009 -1.00950 D2 1.07800 0.00000 0.00005 0.00004 0.00009 1.07809 D3 -3.10213 0.00000 0.00005 0.00004 0.00009 -3.10204 D4 -3.11490 0.00000 0.00005 0.00004 0.00009 -3.11480 D5 -1.02732 0.00000 0.00006 0.00004 0.00009 -1.02722 D6 1.07574 0.00000 0.00006 0.00004 0.00009 1.07583 D7 1.06801 0.00000 0.00005 0.00004 0.00009 1.06810 D8 -3.12759 0.00000 0.00005 0.00003 0.00009 -3.12750 D9 -1.02453 0.00000 0.00006 0.00003 0.00009 -1.02445 D10 1.03748 0.00000 0.00003 0.00002 0.00005 1.03753 D11 -3.14113 0.00000 0.00002 0.00002 0.00005 -3.14108 D12 -1.05180 0.00000 0.00003 0.00002 0.00005 -1.05175 D13 3.14051 0.00000 0.00002 0.00003 0.00005 3.14056 D14 -1.03809 0.00000 0.00002 0.00003 0.00005 -1.03805 D15 1.05123 0.00000 0.00002 0.00003 0.00005 1.05128 D16 -1.05258 0.00000 0.00003 0.00003 0.00005 -1.05253 D17 1.05199 0.00000 0.00002 0.00003 0.00005 1.05204 D18 3.14131 0.00000 0.00002 0.00003 0.00005 3.14137 D19 3.11438 0.00000 -0.00002 0.00000 -0.00001 3.11437 D20 -1.07621 0.00000 -0.00002 0.00001 -0.00001 -1.07622 D21 1.02682 0.00000 -0.00002 0.00000 -0.00001 1.02681 D22 1.00909 0.00000 -0.00001 0.00000 -0.00001 1.00908 D23 3.10168 0.00000 -0.00001 0.00000 -0.00001 3.10167 D24 -1.07847 0.00000 -0.00001 0.00000 -0.00001 -1.07848 D25 -1.06853 0.00000 -0.00002 0.00001 -0.00001 -1.06854 D26 1.02406 0.00000 -0.00002 0.00001 -0.00001 1.02405 D27 3.12710 0.00000 -0.00002 0.00001 -0.00001 3.12709 D28 -1.07051 0.00000 0.00002 0.00001 0.00003 -1.07048 D29 -3.11383 0.00000 -0.00001 0.00001 0.00001 -3.11382 D30 1.04942 0.00000 0.00001 0.00001 0.00002 1.04944 D31 1.02125 0.00000 0.00002 0.00001 0.00003 1.02128 D32 -1.02207 0.00000 0.00000 0.00001 0.00000 -1.02207 D33 3.14118 0.00000 0.00001 0.00001 0.00001 3.14119 D34 3.11304 0.00000 0.00002 0.00000 0.00003 3.11306 D35 1.06972 0.00000 0.00000 0.00001 0.00000 1.06972 D36 -1.05022 0.00000 0.00001 0.00000 0.00001 -1.05020 D37 3.14103 0.00000 -0.00006 -0.00009 -0.00015 3.14088 D38 -1.10677 0.00000 -0.00006 -0.00009 -0.00015 -1.10692 D39 1.10563 0.00000 -0.00005 -0.00010 -0.00015 1.10548 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.848571D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422436 -1.489216 -0.004423 2 6 0 0.085351 -0.773817 1.227385 3 1 0 -0.311203 0.242048 1.229272 4 1 0 -0.264641 -1.313861 2.106871 5 1 0 1.172283 -0.753051 1.192660 6 6 0 -1.928610 -1.484916 -0.011728 7 1 0 -2.283852 -0.453941 -0.007950 8 1 0 -2.283976 -2.003190 -0.902939 9 1 0 -2.281661 -2.000646 0.881083 10 6 0 0.085268 -2.913712 -0.008094 11 1 0 -0.311701 -3.423370 -0.886663 12 1 0 1.172194 -2.894104 -0.043877 13 1 0 -0.264374 -3.405196 0.899549 14 6 0 0.067183 -0.769244 -1.251467 15 1 0 -0.353698 0.243577 -1.209819 16 1 0 -0.353092 -1.312140 -2.107797 17 8 0 1.452355 -0.801151 -1.195268 18 1 0 1.832745 -0.356909 -1.965957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512281 0.000000 3 H 2.128768 1.090523 0.000000 4 H 2.124432 1.089788 1.786952 0.000000 5 H 2.125576 1.087685 1.786699 1.793054 0.000000 6 C 1.506198 2.469231 2.671796 2.699354 3.406129 7 H 2.129948 2.691003 2.430322 3.047810 3.670941 8 H 2.129984 3.415164 3.671410 3.689423 4.230852 9 H 2.121887 2.688454 3.005598 2.458170 3.685554 10 C 1.512271 2.470943 3.412782 2.674890 2.700346 11 H 2.128747 3.412768 4.232313 3.662444 3.695457 12 H 2.125585 2.700547 3.695514 3.031069 2.472475 13 H 2.124413 2.674686 3.662417 2.414811 3.030474 14 C 1.520922 2.478923 2.705541 3.418354 2.682399 15 H 2.111936 2.677278 2.439462 3.665239 3.015591 16 H 2.111953 3.406679 3.681478 4.215596 3.678636 17 O 2.325163 2.781851 3.174397 3.757003 2.404778 18 H 3.196182 3.663965 3.894195 4.680034 3.251154 6 7 8 9 10 6 C 0.000000 7 H 1.090469 0.000000 8 H 1.090481 1.789184 0.000000 9 H 1.089832 1.784008 1.784025 0.000000 10 C 2.469245 3.415143 2.691303 2.688248 0.000000 11 H 2.671611 3.671380 2.430441 3.004965 1.090514 12 H 3.406146 4.230833 3.671080 3.685504 1.087692 13 H 2.699552 3.689412 3.048503 2.458160 1.089781 14 C 2.456080 2.678267 2.678067 3.403115 2.478920 15 H 2.627443 2.378343 2.977937 3.622907 3.406656 16 H 2.627853 2.978875 2.378559 3.623096 2.676928 17 O 3.646810 3.935673 3.935800 4.437668 2.782306 18 H 4.386252 4.559559 4.559346 5.266484 3.663898 11 12 13 14 15 11 H 0.000000 12 H 1.786717 0.000000 13 H 1.786932 1.793042 0.000000 14 C 2.705739 2.682229 3.418340 0.000000 15 H 3.681398 3.678697 4.215561 1.097579 0.000000 16 H 2.439298 3.014776 3.665090 1.097574 1.796279 17 O 3.175400 2.405129 3.757190 1.386679 2.086502 18 H 3.894446 3.250858 4.679860 1.948776 2.390160 16 17 18 16 H 0.000000 17 O 2.086494 0.000000 18 H 2.389659 0.967476 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): 4.5733945 2.7358107 2.7259417 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 286.0248363414 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= -0.000001 0.000005 0.000014 Rot= 1.000000 -0.000001 0.000002 0.000000 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) = -289.393218312 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 -0.000001898 -0.000000554 -0.000000501 2 6 -0.000000015 0.000000071 -0.000000115 3 1 -0.000000114 -0.000000100 -0.000000274 4 1 -0.000000275 0.000000683 -0.000000212 5 1 -0.000000658 0.000000354 0.000000285 6 6 0.000001283 -0.000000074 -0.000000057 7 1 -0.000000026 -0.000000428 -0.000000781 8 1 0.000000154 0.000000017 0.000000182 9 1 -0.000000268 0.000000622 -0.000000601 10 6 0.000000062 0.000000412 0.000000631 11 1 0.000000490 0.000000010 0.000000574 12 1 -0.000000513 -0.000000195 0.000000733 13 1 -0.000000331 0.000000169 -0.000000065 14 6 0.000005581 -0.000002225 0.000001720 15 1 -0.000000835 0.000000299 -0.000000457 16 1 -0.000000682 0.000000628 -0.000001079 17 8 -0.000002673 0.000002682 0.000000025 18 1 0.000000719 -0.000002372 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005581 RMS 0.000001167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002633 RMS 0.000000475 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.14D-10 DEPred=-4.85D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.16D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00592 0.00766 0.00766 0.00969 Eigenvalues --- 0.05244 0.05277 0.05448 0.05904 0.06122 Eigenvalues --- 0.06192 0.06194 0.06218 0.06245 0.06252 Eigenvalues --- 0.07723 0.10973 0.13370 0.14506 0.14789 Eigenvalues --- 0.15014 0.15951 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16155 0.16488 0.18896 Eigenvalues --- 0.28399 0.31849 0.32140 0.33477 0.34478 Eigenvalues --- 0.35735 0.36575 0.37158 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37304 0.37405 Eigenvalues --- 0.38264 0.48703 0.55626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.98187145D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.71948 -0.76562 0.03327 0.01377 -0.00090 Iteration 1 RMS(Cart)= 0.00005375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85780 0.00000 0.00001 0.00000 0.00001 2.85781 R2 2.84630 0.00000 0.00001 0.00000 0.00001 2.84631 R3 2.85778 0.00000 0.00001 0.00000 0.00001 2.85778 R4 2.87413 0.00000 -0.00001 0.00000 -0.00001 2.87412 R5 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R6 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R7 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06068 R9 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R10 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R11 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R12 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R13 2.05939 0.00000 0.00000 0.00000 0.00000 2.05938 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07413 R15 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R16 2.62044 0.00000 0.00001 0.00000 0.00001 2.62045 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A2 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A3 1.91328 0.00000 0.00000 0.00000 0.00000 1.91328 A4 1.91601 0.00000 0.00000 0.00000 0.00000 1.91600 A5 1.89293 0.00000 0.00000 0.00000 0.00000 1.89293 A6 1.91329 0.00000 0.00000 0.00000 0.00001 1.91329 A7 1.89651 0.00000 0.00000 0.00000 -0.00001 1.89650 A8 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A9 1.89502 0.00000 -0.00001 0.00000 -0.00001 1.89501 A10 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A11 1.92373 0.00000 0.00000 0.00000 0.00001 1.92374 A12 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A13 1.90546 0.00000 -0.00001 0.00000 -0.00001 1.90545 A14 1.90549 0.00000 -0.00001 0.00000 -0.00001 1.90549 A15 1.89507 0.00000 -0.00001 0.00000 -0.00001 1.89507 A16 1.92411 0.00000 0.00001 0.00000 0.00001 1.92412 A17 1.91668 0.00000 0.00001 0.00000 0.00000 1.91669 A18 1.91669 0.00000 0.00001 0.00000 0.00001 1.91670 A19 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A20 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A21 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A22 1.92376 0.00000 0.00000 0.00000 0.00000 1.92377 A23 1.92136 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.93493 0.00000 0.00001 0.00000 0.00001 1.93494 A25 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A26 1.85698 0.00000 0.00001 0.00000 0.00001 1.85699 A27 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A28 1.91687 0.00000 0.00001 0.00000 0.00000 1.91687 A29 1.98531 0.00000 -0.00001 0.00000 -0.00001 1.98530 A30 1.98530 0.00000 -0.00001 0.00000 0.00000 1.98530 A31 1.92826 0.00000 -0.00001 0.00000 0.00000 1.92826 D1 -1.00950 0.00000 0.00006 0.00002 0.00008 -1.00941 D2 1.07809 0.00000 0.00006 0.00002 0.00008 1.07817 D3 -3.10204 0.00000 0.00006 0.00002 0.00008 -3.10196 D4 -3.11480 0.00000 0.00006 0.00002 0.00009 -3.11472 D5 -1.02722 0.00000 0.00006 0.00002 0.00009 -1.02713 D6 1.07583 0.00000 0.00006 0.00002 0.00009 1.07592 D7 1.06810 0.00000 0.00006 0.00002 0.00008 1.06818 D8 -3.12750 0.00000 0.00006 0.00002 0.00008 -3.12742 D9 -1.02445 0.00000 0.00006 0.00002 0.00008 -1.02436 D10 1.03753 0.00000 0.00003 0.00003 0.00006 1.03759 D11 -3.14108 0.00000 0.00003 0.00002 0.00006 -3.14102 D12 -1.05175 0.00000 0.00003 0.00003 0.00006 -1.05170 D13 3.14056 0.00000 0.00003 0.00002 0.00005 3.14062 D14 -1.03805 0.00000 0.00003 0.00002 0.00005 -1.03799 D15 1.05128 0.00000 0.00003 0.00002 0.00006 1.05133 D16 -1.05253 0.00000 0.00003 0.00003 0.00006 -1.05247 D17 1.05204 0.00000 0.00004 0.00003 0.00006 1.05210 D18 3.14137 0.00000 0.00004 0.00003 0.00006 3.14143 D19 3.11437 0.00000 -0.00001 0.00002 0.00001 3.11438 D20 -1.07622 0.00000 -0.00001 0.00001 0.00001 -1.07622 D21 1.02681 0.00000 -0.00001 0.00002 0.00001 1.02682 D22 1.00908 0.00000 -0.00001 0.00002 0.00001 1.00909 D23 3.10167 0.00000 -0.00001 0.00002 0.00001 3.10168 D24 -1.07848 0.00000 0.00000 0.00002 0.00001 -1.07847 D25 -1.06854 0.00000 -0.00001 0.00001 0.00001 -1.06853 D26 1.02405 0.00000 -0.00001 0.00001 0.00001 1.02406 D27 3.12709 0.00000 0.00000 0.00001 0.00001 3.12710 D28 -1.07048 0.00000 0.00002 0.00000 0.00002 -1.07046 D29 -3.11382 0.00000 0.00001 0.00001 0.00001 -3.11381 D30 1.04944 0.00000 0.00001 0.00000 0.00001 1.04945 D31 1.02128 0.00000 0.00002 0.00000 0.00002 1.02130 D32 -1.02207 0.00000 0.00000 0.00001 0.00001 -1.02206 D33 3.14119 0.00000 0.00001 0.00000 0.00001 3.14120 D34 3.11306 0.00000 0.00002 0.00000 0.00002 3.11308 D35 1.06972 0.00000 0.00000 0.00001 0.00001 1.06973 D36 -1.05020 0.00000 0.00001 0.00000 0.00001 -1.05019 D37 3.14088 0.00000 -0.00010 -0.00012 -0.00023 3.14066 D38 -1.10692 0.00000 -0.00010 -0.00012 -0.00023 -1.10715 D39 1.10548 0.00000 -0.00011 -0.00013 -0.00023 1.10524 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.641099D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422436 -1.489208 -0.004421 2 6 0 0.085341 -0.773817 1.227401 3 1 0 -0.311289 0.242016 1.229335 4 1 0 -0.264582 -1.313920 2.106876 5 1 0 1.172270 -0.752975 1.192634 6 6 0 -1.928616 -1.484915 -0.011734 7 1 0 -2.283857 -0.453941 -0.008007 8 1 0 -2.283969 -2.003233 -0.902922 9 1 0 -2.281664 -2.000604 0.881101 10 6 0 0.085273 -2.913705 -0.008099 11 1 0 -0.311682 -3.423350 -0.886681 12 1 0 1.172198 -2.894090 -0.043866 13 1 0 -0.264384 -3.405199 0.899530 14 6 0 0.067187 -0.769220 -1.251449 15 1 0 -0.353681 0.243606 -1.209782 16 1 0 -0.353086 -1.312094 -2.107794 17 8 0 1.452361 -0.801133 -1.195250 18 1 0 1.832750 -0.357058 -1.966035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512285 0.000000 3 H 2.128766 1.090521 0.000000 4 H 2.124434 1.089786 1.786951 0.000000 5 H 2.125575 1.087684 1.786700 1.793053 0.000000 6 C 1.506205 2.469239 2.671758 2.699400 3.406132 7 H 2.129948 2.691032 2.430307 3.047911 3.670936 8 H 2.129984 3.415167 3.671393 3.689439 4.230849 9 H 2.121887 2.688427 3.005493 2.458186 3.685551 10 C 1.512274 2.470947 3.412782 2.674852 2.700385 11 H 2.128745 3.412769 4.232308 3.662418 3.695480 12 H 2.125583 2.700543 3.695529 3.031001 2.472510 13 H 2.124413 2.674692 3.662397 2.414774 3.030541 14 C 1.520918 2.478921 2.705574 3.418350 2.682353 15 H 2.111935 2.677266 2.439486 3.665248 3.015510 16 H 2.111955 3.406682 3.681499 4.215599 3.678607 17 O 2.325163 2.781857 3.174466 3.756978 2.404738 18 H 3.196178 3.664036 3.894378 4.680063 3.251181 6 7 8 9 10 6 C 0.000000 7 H 1.090467 0.000000 8 H 1.090479 1.789184 0.000000 9 H 1.089831 1.784008 1.784026 0.000000 10 C 2.469251 3.415145 2.691277 2.688274 0.000000 11 H 2.671617 3.671367 2.430414 3.005011 1.090513 12 H 3.406150 4.230831 3.671062 3.685518 1.087691 13 H 2.699548 3.689420 3.048453 2.458179 1.089779 14 C 2.456083 2.678237 2.678095 3.403112 2.478924 15 H 2.627456 2.378322 2.977996 3.622898 3.406661 16 H 2.627856 2.978826 2.378591 3.623113 2.676945 17 O 3.646818 3.935659 3.935818 4.437669 2.782305 18 H 4.386255 4.559573 4.559328 5.266481 3.663828 11 12 13 14 15 11 H 0.000000 12 H 1.786716 0.000000 13 H 1.786930 1.793042 0.000000 14 C 2.705736 2.682234 3.418339 0.000000 15 H 3.681403 3.678696 4.215561 1.097580 0.000000 16 H 2.439310 3.014797 3.665100 1.097574 1.796282 17 O 3.175387 2.405129 3.757191 1.386682 2.086499 18 H 3.894322 3.250783 4.679808 1.948775 2.390229 16 17 18 16 H 0.000000 17 O 2.086494 0.000000 18 H 2.389575 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733859 2.7358055 2.7259369 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 286.0246539616 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= -0.000005 0.000011 0.000021 Rot= 1.000000 -0.000002 0.000002 -0.000001 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) = -289.393218313 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000004162 -0.000002052 0.000001908 2 6 -0.000000743 -0.000000827 -0.000003111 3 1 0.000000068 0.000001049 -0.000000051 4 1 -0.000000737 0.000000360 0.000000683 5 1 0.000000138 0.000000333 0.000000872 6 6 0.000006367 -0.000000161 0.000000193 7 1 -0.000000942 0.000000481 -0.000000681 8 1 -0.000000775 -0.000000331 -0.000000680 9 1 -0.000001045 0.000000137 -0.000000056 10 6 -0.000000641 0.000003426 -0.000000160 11 1 0.000000431 -0.000000797 -0.000000137 12 1 0.000000301 -0.000000601 0.000000909 13 1 -0.000000560 -0.000000412 0.000000752 14 6 0.000007846 -0.000001670 0.000000597 15 1 -0.000001447 -0.000000192 -0.000000443 16 1 -0.000001145 0.000000885 -0.000000662 17 8 -0.000004233 0.000002598 0.000000658 18 1 0.000001280 -0.000002227 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007846 RMS 0.000001928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003696 RMS 0.000000797 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.22D-10 DEPred=-3.64D-10 R= 1.71D+00 Trust test= 1.71D+00 RLast= 5.06D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00546 0.00766 0.00767 0.00941 Eigenvalues --- 0.05264 0.05276 0.05443 0.05903 0.06124 Eigenvalues --- 0.06187 0.06194 0.06219 0.06245 0.06252 Eigenvalues --- 0.07258 0.11117 0.13370 0.14512 0.14796 Eigenvalues --- 0.15305 0.15957 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16050 0.16122 0.16479 0.21142 Eigenvalues --- 0.28656 0.31238 0.31852 0.33296 0.34510 Eigenvalues --- 0.35729 0.36920 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37242 0.37370 0.37445 Eigenvalues --- 0.44053 0.53977 0.59718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.16600665D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.13360 -0.53011 -0.76630 0.14197 0.02085 Iteration 1 RMS(Cart)= 0.00012364 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 0.00000 0.00001 0.00000 0.00001 2.85782 R2 2.84631 0.00000 0.00002 0.00000 0.00002 2.84633 R3 2.85778 0.00000 0.00001 0.00000 0.00001 2.85779 R4 2.87412 0.00000 -0.00001 0.00000 -0.00001 2.87411 R5 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R6 2.05940 0.00000 -0.00001 0.00000 -0.00001 2.05939 R7 2.05543 0.00000 0.00000 0.00000 0.00000 2.05542 R8 2.06068 0.00000 -0.00001 0.00000 -0.00001 2.06068 R9 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R10 2.05948 0.00000 -0.00001 0.00000 -0.00001 2.05948 R11 2.06077 0.00000 -0.00001 0.00000 -0.00001 2.06076 R12 2.05544 0.00000 -0.00001 0.00000 -0.00001 2.05543 R13 2.05938 0.00000 -0.00001 0.00000 -0.00001 2.05938 R14 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R15 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R16 2.62045 0.00000 0.00001 0.00000 0.00001 2.62046 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A2 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A3 1.91328 0.00000 0.00000 0.00000 -0.00001 1.91327 A4 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A5 1.89293 0.00000 0.00000 0.00000 0.00000 1.89293 A6 1.91329 0.00000 0.00001 0.00000 0.00001 1.91331 A7 1.89650 0.00000 -0.00001 0.00000 -0.00001 1.89649 A8 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A9 1.89501 0.00000 -0.00001 0.00000 -0.00001 1.89500 A10 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A11 1.92374 0.00000 0.00001 0.00000 0.00001 1.92375 A12 1.93495 0.00000 0.00001 0.00000 0.00001 1.93496 A13 1.90545 0.00000 -0.00001 0.00000 -0.00001 1.90544 A14 1.90549 0.00000 -0.00001 0.00000 -0.00001 1.90548 A15 1.89507 0.00000 -0.00001 0.00000 -0.00001 1.89505 A16 1.92412 0.00000 0.00001 0.00000 0.00001 1.92413 A17 1.91669 0.00000 0.00001 0.00000 0.00001 1.91670 A18 1.91670 0.00000 0.00001 0.00000 0.00001 1.91671 A19 1.89650 0.00000 -0.00001 0.00000 -0.00001 1.89649 A20 1.89503 0.00000 -0.00001 0.00000 -0.00001 1.89502 A21 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A22 1.92377 0.00000 0.00000 0.00000 0.00000 1.92377 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.93494 0.00000 0.00001 0.00000 0.00001 1.93495 A25 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A26 1.85699 0.00000 0.00001 0.00000 0.00002 1.85700 A27 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A28 1.91687 0.00000 0.00001 0.00000 0.00000 1.91688 A29 1.98530 0.00000 -0.00002 0.00000 -0.00002 1.98528 A30 1.98530 0.00000 -0.00001 0.00000 0.00000 1.98529 A31 1.92826 0.00000 -0.00001 0.00000 -0.00001 1.92825 D1 -1.00941 0.00000 0.00013 0.00003 0.00017 -1.00925 D2 1.07817 0.00000 0.00013 0.00003 0.00017 1.07834 D3 -3.10196 0.00000 0.00013 0.00003 0.00017 -3.10179 D4 -3.11472 0.00000 0.00014 0.00004 0.00017 -3.11455 D5 -1.02713 0.00000 0.00014 0.00004 0.00017 -1.02696 D6 1.07592 0.00000 0.00014 0.00004 0.00017 1.07609 D7 1.06818 0.00000 0.00013 0.00003 0.00016 1.06834 D8 -3.12742 0.00000 0.00013 0.00003 0.00016 -3.12726 D9 -1.02436 0.00000 0.00013 0.00003 0.00016 -1.02420 D10 1.03759 0.00000 0.00009 0.00004 0.00013 1.03771 D11 -3.14102 0.00000 0.00009 0.00004 0.00013 -3.14089 D12 -1.05170 0.00000 0.00009 0.00004 0.00013 -1.05157 D13 3.14062 0.00000 0.00008 0.00004 0.00012 3.14074 D14 -1.03799 0.00000 0.00008 0.00004 0.00012 -1.03787 D15 1.05133 0.00000 0.00009 0.00004 0.00012 1.05145 D16 -1.05247 0.00000 0.00009 0.00004 0.00013 -1.05234 D17 1.05210 0.00000 0.00009 0.00004 0.00013 1.05224 D18 3.14143 0.00000 0.00009 0.00004 0.00014 3.14156 D19 3.11438 0.00000 0.00001 0.00003 0.00004 3.11442 D20 -1.07622 0.00000 0.00001 0.00003 0.00003 -1.07619 D21 1.02682 0.00000 0.00001 0.00003 0.00004 1.02686 D22 1.00909 0.00000 0.00001 0.00003 0.00004 1.00913 D23 3.10168 0.00000 0.00001 0.00003 0.00004 3.10172 D24 -1.07847 0.00000 0.00002 0.00003 0.00004 -1.07842 D25 -1.06853 0.00000 0.00001 0.00002 0.00003 -1.06849 D26 1.02406 0.00000 0.00001 0.00002 0.00003 1.02409 D27 3.12710 0.00000 0.00001 0.00002 0.00004 3.12714 D28 -1.07046 0.00000 0.00004 0.00000 0.00004 -1.07042 D29 -3.11381 0.00000 0.00002 0.00001 0.00003 -3.11378 D30 1.04945 0.00000 0.00002 0.00000 0.00002 1.04948 D31 1.02130 0.00000 0.00003 0.00000 0.00003 1.02133 D32 -1.02206 0.00000 0.00002 0.00001 0.00002 -1.02203 D33 3.14120 0.00000 0.00002 0.00000 0.00002 3.14122 D34 3.11308 0.00000 0.00003 0.00001 0.00004 3.11312 D35 1.06973 0.00000 0.00002 0.00001 0.00003 1.06976 D36 -1.05019 0.00000 0.00002 0.00000 0.00002 -1.05017 D37 3.14066 0.00000 -0.00033 -0.00024 -0.00058 3.14008 D38 -1.10715 0.00000 -0.00033 -0.00025 -0.00058 -1.10773 D39 1.10524 0.00000 -0.00034 -0.00025 -0.00059 1.10465 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000692 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-8.393109D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422435 -1.489190 -0.004415 2 6 0 0.085317 -0.773819 1.227438 3 1 0 -0.311465 0.241951 1.229471 4 1 0 -0.264468 -1.314042 2.106889 5 1 0 1.172238 -0.752819 1.192592 6 6 0 -1.928626 -1.484915 -0.011745 7 1 0 -2.283865 -0.453943 -0.008127 8 1 0 -2.283951 -2.003326 -0.902884 9 1 0 -2.281665 -2.000514 0.881140 10 6 0 0.085287 -2.913687 -0.008113 11 1 0 -0.311621 -3.423299 -0.886732 12 1 0 1.172211 -2.894053 -0.043827 13 1 0 -0.264415 -3.405210 0.899479 14 6 0 0.067194 -0.769159 -1.251407 15 1 0 -0.353656 0.243674 -1.209695 16 1 0 -0.353074 -1.311985 -2.107784 17 8 0 1.452372 -0.801077 -1.195207 18 1 0 1.832756 -0.357424 -1.966235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512293 0.000000 3 H 2.128764 1.090518 0.000000 4 H 2.124438 1.089782 1.786948 0.000000 5 H 2.125571 1.087682 1.786702 1.793052 0.000000 6 C 1.506214 2.469250 2.671683 2.699487 3.406134 7 H 2.129946 2.691090 2.430284 3.048119 3.670927 8 H 2.129982 3.415170 3.671363 3.689466 4.230843 9 H 2.121885 2.688366 3.005274 2.458209 3.685539 10 C 1.512278 2.470956 3.412781 2.674776 2.700465 11 H 2.128742 3.412773 4.232301 3.662371 3.695523 12 H 2.125580 2.700527 3.695552 3.030852 2.472573 13 H 2.124411 2.674712 3.662361 2.414709 3.030687 14 C 1.520911 2.478915 2.705639 3.418340 2.682260 15 H 2.111930 2.677239 2.439531 3.665265 3.015350 16 H 2.111961 3.406687 3.681538 4.215606 3.678550 17 O 2.325165 2.781868 3.174601 3.756929 2.404660 18 H 3.196173 3.664216 3.894801 4.680151 3.251278 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 H 1.090474 1.789184 0.000000 9 H 1.089828 1.784007 1.784028 0.000000 10 C 2.469260 3.415145 2.691218 2.688330 0.000000 11 H 2.671637 3.671344 2.430364 3.005123 1.090509 12 H 3.406154 4.230824 3.671025 3.685544 1.087688 13 H 2.699529 3.689431 3.048329 2.458211 1.089775 14 C 2.456087 2.678168 2.678156 3.403106 2.478932 15 H 2.627476 2.378265 2.978117 3.622871 3.406669 16 H 2.627860 2.978716 2.378660 3.623149 2.676981 17 O 3.646829 3.935624 3.935856 4.437669 2.782308 18 H 4.386258 4.559614 4.559275 5.266475 3.663655 11 12 13 14 15 11 H 0.000000 12 H 1.786713 0.000000 13 H 1.786926 1.793043 0.000000 14 C 2.705725 2.682254 3.418338 0.000000 15 H 3.681408 3.678702 4.215558 1.097582 0.000000 16 H 2.439331 3.014856 3.665117 1.097574 1.796285 17 O 3.175355 2.405144 3.757203 1.386685 2.086493 18 H 3.894004 3.250609 4.679684 1.948773 2.390412 16 17 18 16 H 0.000000 17 O 2.086495 0.000000 18 H 2.389368 0.967473 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): 4.5733720 2.7357960 2.7259289 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 286.0243901772 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= -0.000018 0.000030 0.000054 Rot= 1.000000 -0.000006 0.000004 -0.000003 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) = -289.393218314 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 -0.000007355 -0.000004345 0.000005648 2 6 -0.000001930 -0.000002741 -0.000008539 3 1 0.000000248 0.000003380 0.000000147 4 1 -0.000001668 -0.000000371 0.000002673 5 1 0.000001930 0.000000267 0.000001937 6 6 0.000015190 -0.000000311 0.000000710 7 1 -0.000002814 0.000002451 -0.000000440 8 1 -0.000002689 -0.000001122 -0.000002577 9 1 -0.000002755 -0.000000944 0.000001165 10 6 -0.000001822 0.000009082 -0.000001329 11 1 0.000000042 -0.000002282 -0.000001743 12 1 0.000002201 -0.000001301 0.000001178 13 1 -0.000000978 -0.000001720 0.000002592 14 6 0.000010393 -0.000000333 -0.000002164 15 1 -0.000002296 -0.000001186 -0.000000116 16 1 -0.000001715 0.000001164 0.000000241 17 8 -0.000006326 0.000002153 0.000002726 18 1 0.000002344 -0.000001841 -0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015190 RMS 0.000003830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007026 RMS 0.000001670 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.10D-09 DEPred=-8.39D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.20D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00526 0.00766 0.00767 0.00982 Eigenvalues --- 0.05275 0.05287 0.05442 0.05902 0.06123 Eigenvalues --- 0.06194 0.06204 0.06221 0.06245 0.06252 Eigenvalues --- 0.06755 0.11150 0.13370 0.14514 0.14794 Eigenvalues --- 0.15403 0.15946 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16062 0.16112 0.16503 0.20760 Eigenvalues --- 0.28799 0.30880 0.31851 0.33254 0.34047 Eigenvalues --- 0.35727 0.36902 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37247 0.37389 0.37421 Eigenvalues --- 0.45662 0.54021 0.69650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.51053344D-10. DidBck=T Rises=F RFO-DIIS coefs: -1.64293 9.13135 -5.85142 -1.55404 0.91705 Iteration 1 RMS(Cart)= 0.00009138 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85782 0.00000 0.00001 0.00000 0.00001 2.85783 R2 2.84633 -0.00001 0.00002 -0.00001 0.00001 2.84634 R3 2.85779 0.00000 0.00001 -0.00001 0.00001 2.85780 R4 2.87411 0.00000 -0.00001 0.00000 -0.00001 2.87410 R5 2.06078 0.00000 -0.00001 0.00000 -0.00001 2.06077 R6 2.05939 0.00000 -0.00001 0.00000 -0.00001 2.05938 R7 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R8 2.06068 0.00000 -0.00001 0.00000 -0.00001 2.06067 R9 2.06070 0.00000 -0.00001 0.00000 -0.00001 2.06069 R10 2.05948 0.00000 -0.00001 0.00000 -0.00001 2.05947 R11 2.06076 0.00000 0.00000 0.00000 -0.00001 2.06076 R12 2.05543 0.00000 0.00000 0.00000 -0.00001 2.05543 R13 2.05938 0.00000 -0.00001 0.00000 -0.00001 2.05937 R14 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R15 2.07411 0.00000 0.00001 0.00000 0.00000 2.07412 R16 2.62046 0.00000 0.00000 0.00000 0.00000 2.62045 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82825 A1 1.91598 0.00000 0.00000 -0.00001 0.00000 1.91597 A2 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A3 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A4 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A5 1.89293 0.00000 0.00000 0.00000 0.00000 1.89293 A6 1.91331 0.00000 0.00000 0.00001 0.00001 1.91332 A7 1.89649 0.00000 0.00000 0.00000 -0.00001 1.89649 A8 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A9 1.89500 0.00000 -0.00001 0.00000 -0.00001 1.89499 A10 1.92138 0.00000 0.00000 0.00000 0.00000 1.92139 A11 1.92375 0.00000 0.00000 0.00000 0.00001 1.92375 A12 1.93496 0.00000 0.00000 0.00000 0.00000 1.93496 A13 1.90544 0.00000 0.00000 0.00000 -0.00001 1.90543 A14 1.90548 0.00000 0.00000 0.00000 -0.00001 1.90547 A15 1.89505 0.00000 -0.00001 0.00000 -0.00001 1.89505 A16 1.92413 0.00000 0.00001 0.00000 0.00001 1.92414 A17 1.91670 0.00000 0.00000 0.00000 0.00001 1.91670 A18 1.91671 0.00000 0.00001 0.00000 0.00001 1.91672 A19 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.89134 0.00000 0.00000 0.00000 0.00000 1.89133 A22 1.92377 0.00000 0.00000 0.00000 0.00000 1.92377 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.93495 0.00000 0.00001 0.00000 0.00001 1.93495 A25 1.85695 0.00000 0.00000 0.00000 0.00000 1.85696 A26 1.85700 0.00000 0.00000 0.00001 0.00001 1.85701 A27 1.85194 0.00000 0.00001 0.00000 0.00001 1.85195 A28 1.91688 0.00000 0.00000 -0.00001 -0.00001 1.91686 A29 1.98528 0.00000 0.00000 0.00000 -0.00001 1.98527 A30 1.98529 0.00000 0.00000 0.00000 0.00000 1.98529 A31 1.92825 0.00000 0.00001 -0.00001 0.00000 1.92825 D1 -1.00925 0.00000 0.00009 0.00005 0.00013 -1.00912 D2 1.07834 0.00000 0.00008 0.00005 0.00013 1.07847 D3 -3.10179 0.00000 0.00009 0.00005 0.00013 -3.10166 D4 -3.11455 0.00000 0.00008 0.00006 0.00014 -3.11441 D5 -1.02696 0.00000 0.00008 0.00006 0.00014 -1.02682 D6 1.07609 0.00000 0.00008 0.00006 0.00014 1.07623 D7 1.06834 0.00000 0.00009 0.00005 0.00013 1.06848 D8 -3.12726 0.00000 0.00008 0.00005 0.00013 -3.12712 D9 -1.02420 0.00000 0.00009 0.00005 0.00013 -1.02407 D10 1.03771 0.00000 0.00003 0.00007 0.00011 1.03782 D11 -3.14089 0.00000 0.00004 0.00007 0.00011 -3.14079 D12 -1.05157 0.00000 0.00004 0.00007 0.00011 -1.05146 D13 3.14074 0.00000 0.00004 0.00006 0.00010 3.14084 D14 -1.03787 0.00000 0.00004 0.00006 0.00010 -1.03777 D15 1.05145 0.00000 0.00004 0.00006 0.00010 1.05156 D16 -1.05234 0.00000 0.00003 0.00008 0.00011 -1.05223 D17 1.05224 0.00000 0.00004 0.00007 0.00011 1.05235 D18 3.14156 0.00000 0.00004 0.00008 0.00011 -3.14151 D19 3.11442 0.00000 -0.00002 0.00005 0.00004 3.11445 D20 -1.07619 0.00000 -0.00002 0.00005 0.00003 -1.07615 D21 1.02686 0.00000 -0.00001 0.00005 0.00004 1.02690 D22 1.00913 0.00000 -0.00002 0.00006 0.00004 1.00918 D23 3.10172 0.00000 -0.00002 0.00006 0.00004 3.10176 D24 -1.07842 0.00000 -0.00002 0.00006 0.00005 -1.07837 D25 -1.06849 0.00000 -0.00002 0.00006 0.00004 -1.06846 D26 1.02409 0.00000 -0.00002 0.00006 0.00003 1.02412 D27 3.12714 0.00000 -0.00002 0.00006 0.00004 3.12718 D28 -1.07042 0.00000 0.00002 0.00001 0.00003 -1.07039 D29 -3.11378 0.00000 0.00002 0.00002 0.00004 -3.11374 D30 1.04948 0.00000 0.00002 0.00001 0.00003 1.04950 D31 1.02133 0.00000 0.00002 0.00001 0.00003 1.02136 D32 -1.02203 0.00000 0.00002 0.00001 0.00004 -1.02200 D33 3.14122 0.00000 0.00002 0.00000 0.00002 3.14124 D34 3.11312 0.00000 0.00002 0.00001 0.00003 3.11315 D35 1.06976 0.00000 0.00002 0.00002 0.00004 1.06980 D36 -1.05017 0.00000 0.00002 0.00001 0.00003 -1.05014 D37 3.14008 0.00000 0.00004 -0.00041 -0.00037 3.13971 D38 -1.10773 0.00000 0.00004 -0.00041 -0.00037 -1.10810 D39 1.10465 0.00000 0.00003 -0.00042 -0.00039 1.10425 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.312782D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422434 -1.489178 -0.004410 2 6 0 0.085300 -0.773822 1.227465 3 1 0 -0.311603 0.241897 1.229577 4 1 0 -0.264374 -1.314139 2.106898 5 1 0 1.172215 -0.752697 1.192556 6 6 0 -1.928629 -1.484914 -0.011754 7 1 0 -2.283866 -0.453945 -0.008229 8 1 0 -2.283933 -2.003405 -0.902849 9 1 0 -2.281663 -2.000435 0.881175 10 6 0 0.085294 -2.913676 -0.008121 11 1 0 -0.311567 -3.423261 -0.886772 12 1 0 1.172217 -2.894033 -0.043783 13 1 0 -0.264454 -3.405220 0.899437 14 6 0 0.067202 -0.769118 -1.251377 15 1 0 -0.353632 0.243723 -1.209635 16 1 0 -0.353078 -1.311897 -2.107779 17 8 0 1.452379 -0.801049 -1.195190 18 1 0 1.832760 -0.357669 -1.966373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512298 0.000000 3 H 2.128763 1.090514 0.000000 4 H 2.124440 1.089778 1.786944 0.000000 5 H 2.125568 1.087680 1.786701 1.793049 0.000000 6 C 1.506219 2.469256 2.671620 2.699554 3.406132 7 H 2.129941 2.691135 2.430264 3.048285 3.670917 8 H 2.129977 3.415169 3.671337 3.689483 4.230833 9 H 2.121881 2.688310 3.005092 2.458222 3.685523 10 C 1.512282 2.470961 3.412780 2.674714 2.700528 11 H 2.128739 3.412774 4.232295 3.662333 3.695555 12 H 2.125577 2.700510 3.695568 3.030724 2.472621 13 H 2.124410 2.674731 3.662333 2.414660 3.030811 14 C 1.520906 2.478912 2.705694 3.418333 2.682187 15 H 2.111929 2.677222 2.439575 3.665282 3.015225 16 H 2.111965 3.406693 3.681568 4.215611 3.678510 17 O 2.325167 2.781888 3.174723 3.756899 2.404612 18 H 3.196171 3.664342 3.895108 4.680208 3.251338 6 7 8 9 10 6 C 0.000000 7 H 1.090459 0.000000 8 H 1.090470 1.789181 0.000000 9 H 1.089824 1.784005 1.784027 0.000000 10 C 2.469264 3.415142 2.691165 2.688372 0.000000 11 H 2.671654 3.671326 2.430324 3.005220 1.090506 12 H 3.406154 4.230815 3.670992 3.685559 1.087684 13 H 2.699505 3.689432 3.048216 2.458229 1.089771 14 C 2.456089 2.678110 2.678204 3.403100 2.478939 15 H 2.627493 2.378218 2.978215 3.622849 3.406678 16 H 2.627854 2.978613 2.378706 3.623171 2.677019 17 O 3.646836 3.935592 3.935881 4.437667 2.782309 18 H 4.386259 4.559628 4.559243 5.266468 3.663544 11 12 13 14 15 11 H 0.000000 12 H 1.786709 0.000000 13 H 1.786921 1.793042 0.000000 14 C 2.705712 2.682275 3.418337 0.000000 15 H 3.681410 3.678714 4.215557 1.097584 0.000000 16 H 2.439352 3.014923 3.665134 1.097575 1.796278 17 O 3.175315 2.405163 3.757218 1.386684 2.086488 18 H 3.893781 3.250510 4.679609 1.948770 2.390530 16 17 18 16 H 0.000000 17 O 2.086495 0.000000 18 H 2.389233 0.967470 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): 4.5733642 2.7357884 2.7259222 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 286.0242866748 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= -0.000008 0.000017 0.000032 Rot= 1.000000 -0.000003 0.000002 -0.000001 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) = -289.393218314 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 -0.000008539 -0.000006129 0.000008861 2 6 -0.000002750 -0.000004128 -0.000012899 3 1 0.000000157 0.000005620 0.000000131 4 1 -0.000002498 -0.000001280 0.000004520 5 1 0.000003904 0.000000145 0.000002690 6 6 0.000021524 -0.000000330 0.000000962 7 1 -0.000004629 0.000004630 -0.000000198 8 1 -0.000004560 -0.000002114 -0.000004641 9 1 -0.000004282 -0.000002024 0.000002490 10 6 -0.000002688 0.000013619 -0.000002365 11 1 -0.000000542 -0.000003573 -0.000003524 12 1 0.000004340 -0.000001740 0.000001377 13 1 -0.000001401 -0.000002841 0.000004504 14 6 0.000008465 0.000001919 -0.000006430 15 1 -0.000002189 -0.000002026 0.000001156 16 1 -0.000001433 0.000000473 0.000001453 17 8 -0.000006230 0.000000718 0.000006115 18 1 0.000003351 -0.000000940 -0.000004202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021524 RMS 0.000005376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008145 RMS 0.000002452 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 4.70D-11 DEPred=-1.31D-10 R=-3.58D-01 Trust test=-3.58D-01 RLast= 8.46D-04 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00476 0.00713 0.00766 0.00773 Eigenvalues --- 0.05274 0.05283 0.05403 0.05902 0.06123 Eigenvalues --- 0.06194 0.06213 0.06219 0.06245 0.06251 Eigenvalues --- 0.06524 0.11067 0.13370 0.14507 0.14796 Eigenvalues --- 0.15365 0.15903 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16059 0.16102 0.16455 0.18450 Eigenvalues --- 0.28235 0.30910 0.31852 0.32999 0.33880 Eigenvalues --- 0.35728 0.36880 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37250 0.37396 0.37437 Eigenvalues --- 0.43718 0.50062 0.57909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.97419448D-10. DidBck=F Rises=F RFO-DIIS coefs: 3.90606 -6.27403 0.00000 6.03905 -2.67107 Iteration 1 RMS(Cart)= 0.00012011 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85783 0.00000 -0.00002 0.00000 -0.00001 2.85782 R2 2.84634 -0.00001 -0.00003 0.00001 -0.00002 2.84632 R3 2.85780 -0.00001 0.00000 0.00000 -0.00001 2.85779 R4 2.87410 0.00000 0.00001 0.00000 0.00001 2.87411 R5 2.06077 0.00000 0.00000 0.00000 0.00000 2.06078 R6 2.05938 0.00001 0.00000 0.00000 0.00001 2.05939 R7 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R8 2.06067 0.00001 0.00000 0.00000 0.00000 2.06067 R9 2.06069 0.00001 0.00000 0.00000 0.00001 2.06070 R10 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R11 2.06076 0.00000 0.00000 0.00000 0.00001 2.06076 R12 2.05543 0.00000 0.00000 0.00000 0.00001 2.05543 R13 2.05937 0.00001 0.00000 0.00000 0.00001 2.05938 R14 2.07413 0.00000 -0.00001 0.00001 0.00000 2.07413 R15 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R16 2.62045 0.00000 -0.00001 0.00000 -0.00001 2.62044 R17 1.82825 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91597 0.00000 0.00000 0.00001 0.00000 1.91598 A2 1.91224 0.00000 0.00001 -0.00001 0.00000 1.91224 A3 1.91327 0.00000 0.00002 -0.00001 0.00001 1.91328 A4 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A5 1.89293 0.00000 -0.00001 0.00001 0.00000 1.89294 A6 1.91332 0.00000 -0.00002 0.00000 -0.00001 1.91330 A7 1.89649 0.00000 0.00002 -0.00002 0.00000 1.89649 A8 1.89135 0.00000 -0.00001 0.00001 0.00000 1.89135 A9 1.89499 0.00000 0.00001 0.00000 0.00001 1.89500 A10 1.92139 0.00000 -0.00001 0.00000 0.00000 1.92138 A11 1.92375 0.00000 -0.00001 0.00000 -0.00001 1.92375 A12 1.93496 0.00000 0.00000 0.00000 0.00000 1.93496 A13 1.90543 0.00000 0.00001 0.00000 0.00001 1.90544 A14 1.90547 0.00000 0.00001 0.00000 0.00001 1.90548 A15 1.89505 0.00000 0.00000 0.00001 0.00001 1.89506 A16 1.92414 0.00000 -0.00001 0.00000 -0.00001 1.92413 A17 1.91670 0.00000 0.00000 -0.00001 -0.00001 1.91669 A18 1.91672 0.00000 -0.00001 -0.00001 -0.00001 1.91671 A19 1.89649 0.00000 0.00002 -0.00002 0.00000 1.89649 A20 1.89502 0.00000 0.00001 0.00000 0.00001 1.89503 A21 1.89133 0.00000 -0.00001 0.00001 0.00000 1.89134 A22 1.92377 0.00000 -0.00001 0.00000 0.00000 1.92377 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.93495 0.00000 -0.00001 0.00000 -0.00001 1.93495 A25 1.85696 0.00000 0.00001 -0.00001 0.00000 1.85696 A26 1.85701 0.00000 -0.00002 0.00001 -0.00001 1.85700 A27 1.85195 0.00000 0.00001 0.00000 0.00000 1.85195 A28 1.91686 0.00000 -0.00002 0.00000 -0.00002 1.91684 A29 1.98527 0.00000 0.00003 -0.00001 0.00002 1.98529 A30 1.98529 0.00000 0.00000 0.00001 0.00001 1.98530 A31 1.92825 0.00000 0.00000 0.00001 0.00001 1.92826 D1 -1.00912 0.00000 -0.00020 0.00007 -0.00013 -1.00925 D2 1.07847 0.00000 -0.00021 0.00007 -0.00014 1.07833 D3 -3.10166 0.00000 -0.00021 0.00008 -0.00013 -3.10179 D4 -3.11441 0.00000 -0.00021 0.00007 -0.00014 -3.11454 D5 -1.02682 0.00000 -0.00021 0.00007 -0.00014 -1.02696 D6 1.07623 0.00000 -0.00021 0.00008 -0.00014 1.07610 D7 1.06848 0.00000 -0.00020 0.00008 -0.00012 1.06835 D8 -3.12712 0.00000 -0.00021 0.00008 -0.00013 -3.12725 D9 -1.02407 0.00000 -0.00021 0.00009 -0.00012 -1.02419 D10 1.03782 0.00000 -0.00018 0.00010 -0.00009 1.03774 D11 -3.14079 0.00000 -0.00018 0.00010 -0.00009 -3.14087 D12 -1.05146 0.00000 -0.00019 0.00010 -0.00009 -1.05155 D13 3.14084 0.00000 -0.00017 0.00009 -0.00009 3.14075 D14 -1.03777 0.00000 -0.00017 0.00009 -0.00009 -1.03786 D15 1.05156 0.00000 -0.00018 0.00009 -0.00009 1.05147 D16 -1.05223 0.00000 -0.00020 0.00010 -0.00010 -1.05233 D17 1.05235 0.00000 -0.00020 0.00010 -0.00010 1.05225 D18 -3.14151 0.00000 -0.00020 0.00010 -0.00010 3.14157 D19 3.11445 0.00000 -0.00008 0.00008 0.00000 3.11446 D20 -1.07615 0.00000 -0.00007 0.00007 0.00000 -1.07615 D21 1.02690 0.00000 -0.00008 0.00008 0.00000 1.02690 D22 1.00918 0.00000 -0.00008 0.00008 0.00000 1.00918 D23 3.10176 0.00000 -0.00007 0.00007 0.00000 3.10176 D24 -1.07837 0.00000 -0.00008 0.00008 0.00000 -1.07838 D25 -1.06846 0.00000 -0.00006 0.00006 0.00000 -1.06845 D26 1.02412 0.00000 -0.00005 0.00005 0.00000 1.02413 D27 3.12718 0.00000 -0.00006 0.00006 0.00000 3.12718 D28 -1.07039 0.00000 -0.00004 0.00001 -0.00003 -1.07041 D29 -3.11374 0.00000 -0.00001 0.00001 0.00000 -3.11374 D30 1.04950 0.00000 0.00000 -0.00001 0.00000 1.04950 D31 1.02136 0.00000 -0.00003 0.00002 -0.00002 1.02134 D32 -1.02200 0.00000 0.00000 0.00001 0.00001 -1.02199 D33 3.14124 0.00000 0.00001 0.00000 0.00001 3.14125 D34 3.11315 0.00000 -0.00005 0.00003 -0.00002 3.11313 D35 1.06980 0.00000 -0.00002 0.00003 0.00001 1.06981 D36 -1.05014 0.00000 -0.00001 0.00001 0.00001 -1.05014 D37 3.13971 0.00000 0.00122 -0.00055 0.00067 3.14038 D38 -1.10810 0.00000 0.00126 -0.00057 0.00068 -1.10741 D39 1.10425 0.00000 0.00124 -0.00057 0.00068 1.10493 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000756 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-1.725689D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422436 -1.489196 -0.004418 2 6 0 0.085328 -0.773823 1.227427 3 1 0 -0.311449 0.241948 1.229455 4 1 0 -0.264454 -1.314036 2.106885 5 1 0 1.172249 -0.752828 1.192575 6 6 0 -1.928622 -1.484914 -0.011741 7 1 0 -2.283858 -0.453943 -0.008146 8 1 0 -2.283954 -2.003344 -0.902864 9 1 0 -2.281662 -2.000490 0.881157 10 6 0 0.085278 -2.913696 -0.008103 11 1 0 -0.311602 -3.423300 -0.886738 12 1 0 1.172203 -2.894074 -0.043782 13 1 0 -0.264459 -3.405220 0.899474 14 6 0 0.067198 -0.769184 -1.251420 15 1 0 -0.353635 0.243659 -1.209723 16 1 0 -0.353114 -1.311990 -2.107793 17 8 0 1.452368 -0.801140 -1.195254 18 1 0 1.832755 -0.357269 -1.966153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512292 0.000000 3 H 2.128760 1.090517 0.000000 4 H 2.124439 1.089781 1.786946 0.000000 5 H 2.125570 1.087682 1.786701 1.793051 0.000000 6 C 1.506210 2.469247 2.671679 2.699487 3.406130 7 H 2.129942 2.691098 2.430291 3.048132 3.670931 8 H 2.129978 3.415167 3.671362 3.689460 4.230838 9 H 2.121883 2.688356 3.005258 2.458202 3.685531 10 C 1.512278 2.470949 3.412774 2.674770 2.700459 11 H 2.128739 3.412766 4.232294 3.662375 3.695507 12 H 2.125583 2.700506 3.695536 3.030820 2.472551 13 H 2.124412 2.674725 3.662367 2.414724 3.030713 14 C 1.520912 2.478918 2.705643 3.418343 2.682260 15 H 2.111937 2.677248 2.439543 3.665276 3.015351 16 H 2.111964 3.406691 3.681532 4.215610 3.678562 17 O 2.325167 2.781893 3.174633 3.756949 2.404689 18 H 3.196177 3.664147 3.894686 4.680099 3.251199 6 7 8 9 10 6 C 0.000000 7 H 1.090462 0.000000 8 H 1.090473 1.789179 0.000000 9 H 1.089827 1.784004 1.784025 0.000000 10 C 2.469256 3.415141 2.691208 2.688333 0.000000 11 H 2.671649 3.671347 2.430372 3.005158 1.090509 12 H 3.406152 4.230823 3.671028 3.685538 1.087687 13 H 2.699505 3.689415 3.048285 2.458193 1.089775 14 C 2.456089 2.678165 2.678164 3.403108 2.478931 15 H 2.627490 2.378275 2.978139 3.622881 3.406673 16 H 2.627843 2.978679 2.378648 3.623140 2.677003 17 O 3.646826 3.935626 3.935847 4.437669 2.782293 18 H 4.386258 4.559565 4.559324 5.266476 3.663735 11 12 13 14 15 11 H 0.000000 12 H 1.786710 0.000000 13 H 1.786926 1.793042 0.000000 14 C 2.705700 2.682272 3.418338 0.000000 15 H 3.681395 3.678718 4.215564 1.097583 0.000000 16 H 2.439329 3.014917 3.665123 1.097577 1.796266 17 O 3.175295 2.405152 3.757209 1.386676 2.086495 18 H 3.894092 3.250726 4.679758 1.948771 2.390314 16 17 18 16 H 0.000000 17 O 2.086495 0.000000 18 H 2.389472 0.967471 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): 4.5733813 2.7357976 2.7259256 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 286.0245538527 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= 0.000029 -0.000040 -0.000068 Rot= 1.000000 0.000007 -0.000005 0.000005 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) = -289.393218313 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004009 -0.000004900 0.000006453 2 6 -0.000002421 -0.000001581 -0.000008781 3 1 0.000000130 0.000004006 0.000000454 4 1 -0.000001747 -0.000000795 0.000002756 5 1 0.000002401 0.000000171 0.000001744 6 6 0.000013953 -0.000000031 0.000000227 7 1 -0.000003079 0.000003591 -0.000000324 8 1 -0.000002917 -0.000001698 -0.000003477 9 1 -0.000002684 -0.000001326 0.000001736 10 6 -0.000002229 0.000008533 -0.000002450 11 1 -0.000000077 -0.000002790 -0.000001987 12 1 0.000002606 -0.000001078 0.000001120 13 1 -0.000000959 -0.000001563 0.000002978 14 6 0.000001772 0.000002335 -0.000006314 15 1 -0.000000757 -0.000001354 0.000002061 16 1 -0.000000046 -0.000000806 0.000001739 17 8 -0.000002366 0.000000044 0.000005540 18 1 0.000002429 -0.000000760 -0.000003478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013953 RMS 0.000003566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005361 RMS 0.000001654 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 1.02D-09 DEPred=-1.73D-09 R=-5.93D-01 Trust test=-5.93D-01 RLast= 1.27D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00272 0.00537 0.00766 0.00769 Eigenvalues --- 0.05275 0.05294 0.05539 0.05904 0.06125 Eigenvalues --- 0.06192 0.06213 0.06233 0.06245 0.06252 Eigenvalues --- 0.08663 0.11051 0.13370 0.14503 0.14811 Eigenvalues --- 0.15200 0.15929 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16104 0.16274 0.17123 0.20484 Eigenvalues --- 0.28546 0.31845 0.32056 0.33907 0.35716 Eigenvalues --- 0.36444 0.37013 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37248 0.37285 0.37456 0.39567 Eigenvalues --- 0.42314 0.53976 0.56848 Eigenvalue 1 is 4.26D-05 Eigenvector: D38 D39 D37 D2 D5 1 0.56937 0.55738 0.55272 -0.06760 -0.06736 D1 D4 D3 D6 D8 1 -0.06595 -0.06571 -0.06542 -0.06518 -0.05864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.53078030D-10. DidBck=T Rises=F RFO-DIIS coefs: -1.97274 0.66286 2.30989 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140517 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85782 0.00000 0.00001 0.00010 0.00011 2.85793 R2 2.84632 -0.00001 0.00003 0.00014 0.00017 2.84649 R3 2.85779 0.00000 0.00000 0.00002 0.00002 2.85781 R4 2.87411 0.00000 -0.00001 -0.00007 -0.00009 2.87402 R5 2.06078 0.00000 0.00000 -0.00002 -0.00002 2.06075 R6 2.05939 0.00000 0.00000 -0.00003 -0.00003 2.05935 R7 2.05542 0.00000 0.00000 -0.00001 -0.00001 2.05541 R8 2.06067 0.00000 0.00000 -0.00002 -0.00002 2.06066 R9 2.06070 0.00000 0.00000 -0.00002 -0.00002 2.06068 R10 2.05947 0.00000 0.00000 -0.00002 -0.00002 2.05945 R11 2.06076 0.00000 0.00000 -0.00003 -0.00003 2.06073 R12 2.05543 0.00000 0.00000 -0.00003 -0.00003 2.05540 R13 2.05938 0.00000 0.00000 -0.00004 -0.00004 2.05934 R14 2.07413 0.00000 -0.00001 0.00000 -0.00001 2.07412 R15 2.07412 0.00000 -0.00002 -0.00006 -0.00008 2.07404 R16 2.62044 0.00000 0.00005 0.00017 0.00021 2.62065 R17 1.82826 0.00000 0.00001 0.00001 0.00001 1.82827 A1 1.91598 0.00000 -0.00001 -0.00005 -0.00005 1.91593 A2 1.91224 0.00000 0.00002 0.00006 0.00007 1.91231 A3 1.91328 0.00000 -0.00001 -0.00009 -0.00010 1.91318 A4 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A5 1.89294 0.00000 -0.00001 -0.00004 -0.00006 1.89288 A6 1.91330 0.00000 0.00001 0.00012 0.00013 1.91344 A7 1.89649 0.00000 0.00001 0.00001 0.00001 1.89650 A8 1.89135 0.00000 -0.00001 -0.00004 -0.00005 1.89130 A9 1.89500 0.00000 -0.00001 -0.00005 -0.00006 1.89494 A10 1.92138 0.00000 0.00001 0.00004 0.00004 1.92143 A11 1.92375 0.00000 0.00000 0.00003 0.00003 1.92378 A12 1.93496 0.00000 0.00000 0.00002 0.00002 1.93498 A13 1.90544 0.00000 -0.00001 -0.00006 -0.00007 1.90537 A14 1.90548 0.00000 -0.00001 -0.00007 -0.00008 1.90540 A15 1.89506 0.00000 -0.00001 -0.00008 -0.00010 1.89496 A16 1.92413 0.00000 0.00001 0.00008 0.00009 1.92422 A17 1.91669 0.00000 0.00001 0.00006 0.00007 1.91676 A18 1.91671 0.00000 0.00001 0.00008 0.00009 1.91680 A19 1.89649 0.00000 0.00001 0.00002 0.00003 1.89651 A20 1.89503 0.00000 -0.00002 -0.00008 -0.00010 1.89493 A21 1.89134 0.00000 -0.00001 -0.00003 -0.00003 1.89130 A22 1.92377 0.00000 0.00001 0.00005 0.00006 1.92382 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.93495 0.00000 0.00000 0.00004 0.00004 1.93499 A25 1.85696 0.00000 -0.00002 -0.00008 -0.00010 1.85686 A26 1.85700 0.00000 0.00001 0.00010 0.00010 1.85711 A27 1.85195 0.00000 -0.00002 -0.00004 -0.00007 1.85188 A28 1.91684 0.00000 0.00010 0.00029 0.00038 1.91722 A29 1.98529 0.00000 -0.00004 -0.00021 -0.00025 1.98504 A30 1.98530 0.00000 -0.00002 -0.00005 -0.00007 1.98523 A31 1.92826 0.00000 -0.00003 -0.00012 -0.00015 1.92811 D1 -1.00925 0.00000 0.00009 0.00083 0.00092 -1.00833 D2 1.07833 0.00000 0.00010 0.00085 0.00095 1.07928 D3 -3.10179 0.00000 0.00009 0.00082 0.00091 -3.10088 D4 -3.11454 0.00000 0.00008 0.00082 0.00090 -3.11364 D5 -1.02696 0.00000 0.00009 0.00084 0.00093 -1.02603 D6 1.07610 0.00000 0.00008 0.00081 0.00089 1.07699 D7 1.06835 0.00000 0.00006 0.00070 0.00076 1.06911 D8 -3.12725 0.00000 0.00007 0.00072 0.00079 -3.12646 D9 -1.02419 0.00000 0.00006 0.00069 0.00075 -1.02344 D10 1.03774 0.00000 0.00001 0.00049 0.00050 1.03823 D11 -3.14087 0.00000 0.00001 0.00050 0.00052 -3.14036 D12 -1.05155 0.00000 0.00001 0.00051 0.00052 -1.05103 D13 3.14075 0.00000 0.00003 0.00053 0.00056 3.14131 D14 -1.03786 0.00000 0.00003 0.00055 0.00058 -1.03728 D15 1.05147 0.00000 0.00003 0.00055 0.00058 1.05205 D16 -1.05233 0.00000 0.00004 0.00065 0.00069 -1.05164 D17 1.05225 0.00000 0.00004 0.00066 0.00071 1.05295 D18 3.14157 0.00000 0.00004 0.00067 0.00071 -3.14090 D19 3.11446 0.00000 -0.00010 -0.00019 -0.00029 3.11417 D20 -1.07615 0.00000 -0.00009 -0.00017 -0.00026 -1.07640 D21 1.02690 0.00000 -0.00010 -0.00018 -0.00028 1.02662 D22 1.00918 0.00000 -0.00010 -0.00017 -0.00027 1.00891 D23 3.10176 0.00000 -0.00009 -0.00015 -0.00024 3.10152 D24 -1.07838 0.00000 -0.00010 -0.00016 -0.00026 -1.07864 D25 -1.06845 0.00000 -0.00009 -0.00019 -0.00028 -1.06874 D26 1.02413 0.00000 -0.00008 -0.00017 -0.00025 1.02387 D27 3.12718 0.00000 -0.00009 -0.00018 -0.00028 3.12690 D28 -1.07041 0.00000 0.00002 0.00008 0.00010 -1.07031 D29 -3.11374 0.00000 -0.00009 -0.00025 -0.00034 -3.11408 D30 1.04950 0.00000 -0.00005 -0.00022 -0.00028 1.04922 D31 1.02134 0.00000 -0.00001 -0.00005 -0.00006 1.02128 D32 -1.02199 0.00000 -0.00011 -0.00039 -0.00050 -1.02249 D33 3.14125 0.00000 -0.00008 -0.00036 -0.00043 3.14082 D34 3.11313 0.00000 0.00000 0.00000 -0.00001 3.11312 D35 1.06981 0.00000 -0.00011 -0.00034 -0.00045 1.06935 D36 -1.05014 0.00000 -0.00008 -0.00031 -0.00039 -1.05053 D37 3.14038 0.00000 -0.00113 -0.00785 -0.00898 3.13140 D38 -1.10741 0.00000 -0.00119 -0.00809 -0.00928 -1.11669 D39 1.10493 0.00000 -0.00111 -0.00792 -0.00903 1.09591 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.009649 0.000006 NO RMS Displacement 0.001405 0.000004 NO Predicted change in Energy=-1.922014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422423 -1.488981 -0.004310 2 6 0 0.084983 -0.773793 1.227863 3 1 0 -0.312732 0.241596 1.230561 4 1 0 -0.264081 -1.314866 2.107055 5 1 0 1.171869 -0.751807 1.192716 6 6 0 -1.928698 -1.484934 -0.011865 7 1 0 -2.284015 -0.453998 -0.008580 8 1 0 -2.283733 -2.003666 -0.902917 9 1 0 -2.281690 -2.000336 0.881139 10 6 0 0.085523 -2.913409 -0.008357 11 1 0 -0.311343 -3.422902 -0.887044 12 1 0 1.172423 -2.893501 -0.044108 13 1 0 -0.264060 -3.405150 0.899137 14 6 0 0.067196 -0.768355 -1.250908 15 1 0 -0.353923 0.244345 -1.208752 16 1 0 -0.352433 -1.311081 -2.107613 17 8 0 1.452474 -0.799627 -1.194234 18 1 0 1.832797 -0.362374 -1.968947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512350 0.000000 3 H 2.128811 1.090504 0.000000 4 H 2.124441 1.089763 1.786947 0.000000 5 H 2.125574 1.087676 1.786706 1.793043 0.000000 6 C 1.506299 2.469323 2.671305 2.699943 3.406171 7 H 2.129960 2.691321 2.430078 3.049121 3.670822 8 H 2.129993 3.415205 3.671209 3.689631 4.230841 9 H 2.121881 2.688078 3.004188 2.458350 3.685508 10 C 1.512290 2.471071 3.412855 2.674421 2.700972 11 H 2.128757 3.412870 4.232351 3.662059 3.695953 12 H 2.125510 2.700665 3.695848 3.030369 2.473174 13 H 2.124382 2.674683 3.662098 2.414198 3.031222 14 C 1.520866 2.478840 2.705926 3.418235 2.681767 15 H 2.111821 2.677001 2.439662 3.665213 3.014533 16 H 2.111973 3.406671 3.681819 4.215596 3.678105 17 O 2.325159 2.781591 3.174858 3.756400 2.403863 18 H 3.196100 3.666566 3.899349 4.681659 3.253397 6 7 8 9 10 6 C 0.000000 7 H 1.090453 0.000000 8 H 1.090462 1.789220 0.000000 9 H 1.089816 1.784031 1.784061 0.000000 10 C 2.469340 3.415173 2.690956 2.688606 0.000000 11 H 2.671609 3.671174 2.429980 3.005400 1.090494 12 H 3.406178 4.230767 3.670745 3.685745 1.087670 13 H 2.699661 3.689642 3.048054 2.458587 1.089753 14 C 2.456075 2.677758 2.678425 3.403038 2.479017 15 H 2.627329 2.377677 2.978465 3.622502 3.406680 16 H 2.628116 2.978512 2.379261 3.623499 2.676964 17 O 3.646911 3.935299 3.936219 4.437663 2.782613 18 H 4.386245 4.560654 4.558078 5.266394 3.661237 11 12 13 14 15 11 H 0.000000 12 H 1.786720 0.000000 13 H 1.786895 1.793037 0.000000 14 C 2.705976 2.682189 3.418349 0.000000 15 H 3.681576 3.678614 4.215457 1.097579 0.000000 16 H 2.439521 3.014513 3.665171 1.097535 1.796470 17 O 3.176002 2.405312 3.757318 1.386789 2.086422 18 H 3.890331 3.247722 4.677734 1.948781 2.393272 16 17 18 16 H 0.000000 17 O 2.086513 0.000000 18 H 2.386316 0.967479 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): 4.5732027 2.7357234 2.7259253 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 286.0216698409 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= -0.000494 0.000602 0.000974 Rot= 1.000000 -0.000106 0.000068 -0.000084 Ang= -0.02 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) = -289.393218352 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 -0.000057683 -0.000007700 0.000015542 2 6 -0.000000846 -0.000026539 -0.000033634 3 1 0.000000911 0.000010804 -0.000004453 4 1 -0.000006487 -0.000001511 0.000014310 5 1 0.000009879 0.000000376 0.000009122 6 6 0.000072947 -0.000003916 0.000009144 7 1 -0.000012021 0.000003420 -0.000000137 8 1 -0.000012917 -0.000001164 -0.000006293 9 1 -0.000014362 -0.000003906 0.000003403 10 6 -0.000002197 0.000046443 0.000006144 11 1 -0.000003316 -0.000004954 -0.000011850 12 1 0.000012665 -0.000006660 0.000003094 13 1 -0.000004195 -0.000011853 0.000011777 14 6 0.000107846 -0.000020223 0.000022385 15 1 -0.000021617 -0.000003820 -0.000017970 16 1 -0.000021138 0.000020916 -0.000011585 17 8 -0.000056095 0.000021298 -0.000008794 18 1 0.000008627 -0.000011010 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107846 RMS 0.000024785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048716 RMS 0.000010349 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.90D-08 DEPred=-1.92D-08 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.61D-02 DXMaxT set to 1.26D-01 ITU= 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00101 0.00125 0.00451 0.00766 0.00769 Eigenvalues --- 0.04568 0.05275 0.05289 0.05701 0.05909 Eigenvalues --- 0.06124 0.06193 0.06212 0.06217 0.06245 Eigenvalues --- 0.06256 0.10999 0.12577 0.13371 0.14510 Eigenvalues --- 0.14807 0.15407 0.15957 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16108 0.16258 0.17155 Eigenvalues --- 0.27710 0.29574 0.31825 0.31868 0.33887 Eigenvalues --- 0.35521 0.35736 0.36925 0.37227 0.37230 Eigenvalues --- 0.37230 0.37235 0.37252 0.37270 0.37407 Eigenvalues --- 0.37559 0.45884 0.56077 Use linear search instead of GDIIS. RFO step: Lambda=-1.01111637D-03 EMin=-1.01082133D-03 I= 1 Eig= -1.01D-03 Dot1= -5.44D-06 I= 1 Stepn= -3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.44D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 2.07D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02605446 RMS(Int)= 0.00235159 Iteration 2 RMS(Cart)= 0.00246831 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85793 -0.00002 0.00000 -0.00302 -0.00302 2.85491 R2 2.84649 -0.00003 0.00000 -0.00455 -0.00455 2.84194 R3 2.85781 -0.00002 0.00000 -0.00487 -0.00487 2.85295 R4 2.87402 0.00002 0.00000 0.00598 0.00598 2.88000 R5 2.06075 0.00001 0.00000 0.00122 0.00122 2.06197 R6 2.05935 0.00001 0.00000 0.00210 0.00210 2.06146 R7 2.05541 0.00001 0.00000 0.00149 0.00149 2.05690 R8 2.06066 0.00001 0.00000 0.00148 0.00148 2.06213 R9 2.06068 0.00001 0.00000 0.00189 0.00189 2.06257 R10 2.05945 0.00001 0.00000 0.00182 0.00182 2.06127 R11 2.06073 0.00001 0.00000 0.00168 0.00168 2.06242 R12 2.05540 0.00001 0.00000 0.00168 0.00168 2.05708 R13 2.05934 0.00002 0.00000 0.00221 0.00221 2.06155 R14 2.07412 0.00000 0.00000 0.00023 0.00023 2.07435 R15 2.07404 0.00001 0.00000 -0.00065 -0.00065 2.07339 R16 2.62065 -0.00005 0.00000 -0.00239 -0.00239 2.61826 R17 1.82827 0.00000 0.00000 0.00023 0.00023 1.82850 A1 1.91593 0.00000 0.00000 0.00027 0.00028 1.91620 A2 1.91231 0.00000 0.00000 -0.00246 -0.00246 1.90985 A3 1.91318 0.00000 0.00000 -0.00152 -0.00152 1.91166 A4 1.91600 0.00000 0.00000 0.00129 0.00129 1.91729 A5 1.89288 0.00000 0.00000 0.00146 0.00146 1.89434 A6 1.91344 0.00000 0.00000 0.00099 0.00099 1.91442 A7 1.89650 0.00000 0.00000 -0.00127 -0.00127 1.89523 A8 1.89130 0.00001 0.00000 0.00196 0.00196 1.89326 A9 1.89494 0.00001 0.00000 0.00446 0.00446 1.89940 A10 1.92143 0.00000 0.00000 -0.00041 -0.00041 1.92102 A11 1.92378 0.00000 0.00000 -0.00240 -0.00240 1.92138 A12 1.93498 -0.00001 0.00000 -0.00217 -0.00218 1.93280 A13 1.90537 0.00001 0.00000 0.00307 0.00306 1.90843 A14 1.90540 0.00001 0.00000 0.00304 0.00304 1.90844 A15 1.89496 0.00001 0.00000 0.00519 0.00518 1.90014 A16 1.92422 -0.00001 0.00000 -0.00365 -0.00366 1.92056 A17 1.91676 -0.00001 0.00000 -0.00349 -0.00350 1.91326 A18 1.91680 -0.00001 0.00000 -0.00394 -0.00395 1.91285 A19 1.89651 0.00000 0.00000 -0.00082 -0.00082 1.89569 A20 1.89493 0.00001 0.00000 0.00191 0.00191 1.89684 A21 1.89130 0.00001 0.00000 0.00332 0.00332 1.89462 A22 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A23 1.92137 0.00000 0.00000 -0.00166 -0.00166 1.91971 A24 1.93499 -0.00001 0.00000 -0.00260 -0.00261 1.93238 A25 1.85686 0.00000 0.00000 -0.00328 -0.00328 1.85358 A26 1.85711 0.00000 0.00000 0.00149 0.00147 1.85858 A27 1.85188 0.00001 0.00000 0.00302 0.00301 1.85490 A28 1.91722 -0.00002 0.00000 -0.00576 -0.00576 1.91146 A29 1.98504 0.00000 0.00000 0.00026 0.00027 1.98531 A30 1.98523 0.00001 0.00000 0.00425 0.00424 1.98947 A31 1.92811 0.00002 0.00000 0.00336 0.00336 1.93147 D1 -1.00833 0.00000 0.00000 -0.02688 -0.02688 -1.03521 D2 1.07928 -0.00001 0.00000 -0.02697 -0.02697 1.05231 D3 -3.10088 0.00000 0.00000 -0.02584 -0.02584 -3.12673 D4 -3.11364 0.00000 0.00000 -0.02710 -0.02710 -3.14074 D5 -1.02603 0.00000 0.00000 -0.02719 -0.02719 -1.05322 D6 1.07699 0.00000 0.00000 -0.02606 -0.02606 1.05093 D7 1.06911 0.00000 0.00000 -0.02585 -0.02585 1.04326 D8 -3.12646 0.00000 0.00000 -0.02594 -0.02595 3.13078 D9 -1.02344 0.00000 0.00000 -0.02481 -0.02481 -1.04826 D10 1.03823 0.00000 0.00000 -0.01168 -0.01168 1.02655 D11 -3.14036 0.00000 0.00000 -0.01242 -0.01242 3.13041 D12 -1.05103 0.00000 0.00000 -0.01233 -0.01233 -1.06336 D13 3.14131 0.00000 0.00000 -0.01374 -0.01373 3.12757 D14 -1.03728 0.00000 0.00000 -0.01447 -0.01447 -1.05176 D15 1.05205 0.00000 0.00000 -0.01438 -0.01438 1.03766 D16 -1.05164 0.00000 0.00000 -0.01088 -0.01088 -1.06252 D17 1.05295 0.00000 0.00000 -0.01162 -0.01162 1.04133 D18 -3.14090 0.00000 0.00000 -0.01153 -0.01153 3.13075 D19 3.11417 0.00000 0.00000 -0.00515 -0.00515 3.10902 D20 -1.07640 0.00000 0.00000 -0.00452 -0.00452 -1.08092 D21 1.02662 0.00000 0.00000 -0.00460 -0.00460 1.02202 D22 1.00891 0.00000 0.00000 -0.00475 -0.00475 1.00416 D23 3.10152 0.00000 0.00000 -0.00412 -0.00412 3.09740 D24 -1.07864 0.00000 0.00000 -0.00420 -0.00420 -1.08284 D25 -1.06874 0.00000 0.00000 -0.00793 -0.00793 -1.07667 D26 1.02387 0.00000 0.00000 -0.00730 -0.00730 1.01657 D27 3.12690 0.00000 0.00000 -0.00738 -0.00738 3.11952 D28 -1.07031 -0.00001 0.00000 -0.02082 -0.02082 -1.09113 D29 -3.11408 0.00001 0.00000 -0.01334 -0.01334 -3.12742 D30 1.04922 0.00000 0.00000 -0.02064 -0.02065 1.02858 D31 1.02128 -0.00001 0.00000 -0.02050 -0.02050 1.00078 D32 -1.02249 0.00001 0.00000 -0.01302 -0.01302 -1.03551 D33 3.14082 0.00000 0.00000 -0.02033 -0.02033 3.12049 D34 3.11312 -0.00001 0.00000 -0.01747 -0.01747 3.09566 D35 1.06935 0.00001 0.00000 -0.00999 -0.00999 1.05937 D36 -1.05053 0.00000 0.00000 -0.01729 -0.01729 -1.06782 D37 3.13140 0.00000 0.00000 -0.16894 -0.16894 2.96246 D38 -1.11669 0.00000 0.00000 -0.17088 -0.17088 -1.28757 D39 1.09591 -0.00002 0.00000 -0.17500 -0.17500 0.92090 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.164681 0.000006 NO RMS Displacement 0.025914 0.000004 NO Predicted change in Energy=-5.571202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.423037 -1.485587 -0.002235 2 6 0 0.080881 -0.775939 1.232611 3 1 0 -0.299406 0.246771 1.225611 4 1 0 -0.288471 -1.306596 2.111243 5 1 0 1.169186 -0.770225 1.214962 6 6 0 -1.926905 -1.487716 -0.010264 7 1 0 -2.289956 -0.458857 0.010592 8 1 0 -2.282953 -1.991796 -0.910500 9 1 0 -2.283654 -2.019992 0.872465 10 6 0 0.091731 -2.904803 -0.011019 11 1 0 -0.306757 -3.414499 -0.889961 12 1 0 1.179311 -2.880975 -0.050593 13 1 0 -0.250578 -3.403842 0.896671 14 6 0 0.067109 -0.753912 -1.246051 15 1 0 -0.376479 0.249366 -1.205971 16 1 0 -0.337319 -1.299384 -2.107867 17 8 0 1.450930 -0.755334 -1.177416 18 1 0 1.834500 -0.449520 -2.011440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510755 0.000000 3 H 2.126959 1.091148 0.000000 4 H 2.125309 1.090877 1.788131 0.000000 5 H 2.128023 1.088463 1.786381 1.793259 0.000000 6 C 1.503891 2.466287 2.680408 2.686645 3.406134 7 H 2.130663 2.686027 2.436487 3.022803 3.676019 8 H 2.130841 3.414520 3.675407 3.684887 4.234039 9 H 2.124285 2.695997 3.033177 2.454437 3.687997 10 C 1.509715 2.465522 3.408029 2.683806 2.687073 11 H 2.126566 3.408457 4.228546 3.667535 3.687993 12 H 2.125315 2.698951 3.687560 3.050670 2.461096 13 H 2.125436 2.669943 3.665728 2.423853 3.008816 14 C 1.524030 2.478798 2.691619 3.421011 2.696557 15 H 2.112157 2.684607 2.432805 3.665061 3.047879 16 H 2.115586 3.407005 3.674794 4.219399 3.686564 17 O 2.329393 2.772308 3.137265 3.760942 2.408957 18 H 3.194810 3.702108 3.939148 4.715730 3.309859 6 7 8 9 10 6 C 0.000000 7 H 1.091234 0.000000 8 H 1.091463 1.788397 0.000000 9 H 1.090779 1.783258 1.783188 0.000000 10 C 2.466380 3.414023 2.698476 2.684379 0.000000 11 H 2.666691 3.671498 2.435130 2.993145 1.091385 12 H 3.404611 4.231573 3.676595 3.685845 1.088560 13 H 2.702618 3.690141 3.064358 2.459477 1.090924 14 C 2.457993 2.687371 2.677265 3.408395 2.480372 15 H 2.617439 2.375499 2.957153 3.620386 3.405277 16 H 2.638596 3.001190 2.387177 3.631787 2.675487 17 O 3.648068 3.936177 3.942331 4.443927 2.797878 18 H 4.385285 4.593456 4.532561 5.267114 3.614879 11 12 13 14 15 11 H 0.000000 12 H 1.788179 0.000000 13 H 1.787546 1.793120 0.000000 14 C 2.710222 2.681512 3.422617 0.000000 15 H 3.678129 3.681632 4.216975 1.097699 0.000000 16 H 2.440890 3.005657 3.669266 1.097192 1.792645 17 O 3.200508 2.421127 3.769822 1.385523 2.085585 18 H 3.825415 3.191578 4.640332 1.949910 2.454721 16 17 18 16 H 0.000000 17 O 2.087958 0.000000 18 H 2.334174 0.967598 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): 4.5798760 2.7344987 2.7219310 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 286.0036425241 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= 4.63D-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= -0.013794 0.014896 0.018467 Rot= 0.999994 -0.002263 0.000792 -0.002574 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.393212308 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.001171730 0.000056793 -0.000442728 2 6 0.000164715 0.001193221 0.001285786 3 1 0.000135949 -0.000360706 0.000207759 4 1 0.000134572 0.000164203 -0.000697112 5 1 -0.000505875 -0.000053180 -0.000333306 6 6 -0.002295550 0.000156865 -0.000328209 7 1 0.000508958 -0.000302256 -0.000036785 8 1 0.000545797 0.000167219 0.000337483 9 1 0.000735732 0.000226372 -0.000293717 10 6 0.000221281 -0.001781319 -0.000361363 11 1 0.000248701 0.000071802 0.000463990 12 1 -0.000573640 0.000250009 -0.000082181 13 1 0.000097241 0.000526992 -0.000554815 14 6 -0.001096165 -0.000005368 -0.000027704 15 1 0.000254927 0.000222316 0.000430438 16 1 0.000289086 -0.000378293 0.000092375 17 8 0.000261574 0.000085861 0.000253021 18 1 -0.000299034 -0.000240532 0.000087069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295550 RMS 0.000597857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022738 RMS 0.000325861 Search for a local minimum. Step number 16 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 5 6 7 8 9 10 11 12 13 14 16 15 ITU= 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81313. Iteration 1 RMS(Cart)= 0.02105319 RMS(Int)= 0.00155786 Iteration 2 RMS(Cart)= 0.00163190 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85491 0.00080 0.00245 0.00000 0.00245 2.85736 R2 2.84194 0.00051 0.00370 0.00000 0.00370 2.84564 R3 2.85295 0.00088 0.00396 0.00000 0.00396 2.85690 R4 2.88000 -0.00102 -0.00486 0.00000 -0.00486 2.87514 R5 2.06197 -0.00039 -0.00099 0.00000 -0.00099 2.06098 R6 2.06146 -0.00069 -0.00171 0.00000 -0.00171 2.05975 R7 2.05690 -0.00050 -0.00121 0.00000 -0.00121 2.05569 R8 2.06213 -0.00046 -0.00120 0.00000 -0.00120 2.06093 R9 2.06257 -0.00053 -0.00154 0.00000 -0.00154 2.06103 R10 2.06127 -0.00059 -0.00148 0.00000 -0.00148 2.05979 R11 2.06242 -0.00050 -0.00137 0.00000 -0.00137 2.06105 R12 2.05708 -0.00056 -0.00137 0.00000 -0.00137 2.05571 R13 2.06155 -0.00073 -0.00180 0.00000 -0.00180 2.05975 R14 2.07435 0.00012 -0.00018 0.00000 -0.00018 2.07417 R15 2.07339 0.00001 0.00053 0.00000 0.00053 2.07392 R16 2.61826 -0.00002 0.00195 0.00000 0.00195 2.62021 R17 1.82850 -0.00027 -0.00018 0.00000 -0.00018 1.82831 A1 1.91620 -0.00005 -0.00022 0.00000 -0.00022 1.91598 A2 1.90985 0.00024 0.00200 0.00000 0.00200 1.91185 A3 1.91166 -0.00010 0.00124 0.00000 0.00124 1.91289 A4 1.91729 -0.00003 -0.00105 0.00000 -0.00105 1.91624 A5 1.89434 -0.00002 -0.00119 0.00000 -0.00119 1.89315 A6 1.91442 -0.00005 -0.00080 0.00000 -0.00080 1.91362 A7 1.89523 0.00040 0.00103 0.00000 0.00103 1.89627 A8 1.89326 -0.00034 -0.00159 0.00000 -0.00159 1.89167 A9 1.89940 -0.00047 -0.00362 0.00000 -0.00362 1.89577 A10 1.92102 0.00001 0.00033 0.00000 0.00033 1.92135 A11 1.92138 0.00007 0.00195 0.00000 0.00195 1.92333 A12 1.93280 0.00032 0.00177 0.00000 0.00177 1.93457 A13 1.90843 -0.00034 -0.00249 0.00000 -0.00249 1.90594 A14 1.90844 -0.00037 -0.00247 0.00000 -0.00247 1.90597 A15 1.90014 -0.00070 -0.00422 0.00000 -0.00421 1.89593 A16 1.92056 0.00040 0.00297 0.00000 0.00297 1.92353 A17 1.91326 0.00049 0.00285 0.00000 0.00285 1.91611 A18 1.91285 0.00050 0.00321 0.00000 0.00321 1.91606 A19 1.89569 0.00039 0.00066 0.00000 0.00066 1.89636 A20 1.89684 -0.00039 -0.00155 0.00000 -0.00155 1.89529 A21 1.89462 -0.00034 -0.00270 0.00000 -0.00270 1.89192 A22 1.92382 0.00002 0.00000 0.00000 0.00000 1.92382 A23 1.91971 0.00001 0.00135 0.00000 0.00135 1.92106 A24 1.93238 0.00030 0.00212 0.00000 0.00212 1.93450 A25 1.85358 0.00005 0.00267 0.00000 0.00267 1.85625 A26 1.85858 -0.00006 -0.00120 0.00000 -0.00120 1.85738 A27 1.85490 -0.00040 -0.00245 0.00000 -0.00245 1.85245 A28 1.91146 0.00033 0.00469 0.00000 0.00469 1.91615 A29 1.98531 0.00002 -0.00022 0.00000 -0.00022 1.98509 A30 1.98947 0.00002 -0.00345 0.00000 -0.00345 1.98602 A31 1.93147 -0.00039 -0.00273 0.00000 -0.00273 1.92874 D1 -1.03521 0.00012 0.02186 0.00000 0.02186 -1.01335 D2 1.05231 0.00016 0.02193 0.00000 0.02193 1.07424 D3 -3.12673 0.00008 0.02101 0.00000 0.02101 -3.10571 D4 -3.14074 0.00003 0.02203 0.00000 0.02203 -3.11870 D5 -1.05322 0.00008 0.02211 0.00000 0.02211 -1.03111 D6 1.05093 -0.00001 0.02119 0.00000 0.02119 1.07212 D7 1.04326 0.00001 0.02102 0.00000 0.02102 1.06428 D8 3.13078 0.00005 0.02110 0.00000 0.02110 -3.13131 D9 -1.04826 -0.00004 0.02018 0.00000 0.02018 -1.02808 D10 1.02655 -0.00014 0.00950 0.00000 0.00950 1.03605 D11 3.13041 -0.00009 0.01010 0.00000 0.01010 3.14051 D12 -1.06336 -0.00012 0.01003 0.00000 0.01003 -1.05333 D13 3.12757 0.00011 0.01117 0.00000 0.01117 3.13874 D14 -1.05176 0.00016 0.01177 0.00000 0.01177 -1.03999 D15 1.03766 0.00014 0.01169 0.00000 0.01169 1.04936 D16 -1.06252 0.00002 0.00885 0.00000 0.00885 -1.05368 D17 1.04133 0.00006 0.00945 0.00000 0.00945 1.05078 D18 3.13075 0.00004 0.00937 0.00000 0.00937 3.14013 D19 3.10902 0.00001 0.00419 0.00000 0.00419 3.11321 D20 -1.08092 0.00004 0.00367 0.00000 0.00367 -1.07725 D21 1.02202 -0.00003 0.00374 0.00000 0.00374 1.02576 D22 1.00416 -0.00007 0.00386 0.00000 0.00386 1.00802 D23 3.09740 -0.00004 0.00335 0.00000 0.00335 3.10075 D24 -1.08284 -0.00011 0.00341 0.00000 0.00341 -1.07943 D25 -1.07667 0.00001 0.00645 0.00000 0.00645 -1.07022 D26 1.01657 0.00003 0.00594 0.00000 0.00594 1.02251 D27 3.11952 -0.00004 0.00600 0.00000 0.00600 3.12552 D28 -1.09113 0.00030 0.01693 0.00000 0.01693 -1.07420 D29 -3.12742 -0.00008 0.01085 0.00000 0.01085 -3.11657 D30 1.02858 0.00014 0.01679 0.00000 0.01679 1.04537 D31 1.00078 0.00017 0.01667 0.00000 0.01667 1.01745 D32 -1.03551 -0.00020 0.01059 0.00000 0.01059 -1.02492 D33 3.12049 0.00001 0.01653 0.00000 0.01653 3.13702 D34 3.09566 0.00009 0.01420 0.00000 0.01420 3.10986 D35 1.05937 -0.00028 0.00812 0.00000 0.00812 1.06749 D36 -1.06782 -0.00007 0.01406 0.00000 0.01406 -1.05376 D37 2.96246 -0.00015 0.13737 0.00000 0.13737 3.09983 D38 -1.28757 -0.00034 0.13895 0.00000 0.13895 -1.14862 D39 0.92090 0.00016 0.14230 0.00000 0.14230 1.06320 Item Value Threshold Converged? Maximum Force 0.001023 0.000002 NO RMS Force 0.000326 0.000001 NO Maximum Displacement 0.135254 0.000006 NO RMS Displacement 0.021068 0.000004 NO Predicted change in Energy=-1.241818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422530 -1.488389 -0.003834 2 6 0 0.084147 -0.774269 1.228892 3 1 0 -0.310294 0.242529 1.229734 4 1 0 -0.268823 -1.313415 2.107966 5 1 0 1.171342 -0.755367 1.197109 6 6 0 -1.928357 -1.485433 -0.011603 7 1 0 -2.285076 -0.454843 -0.005052 8 1 0 -2.283520 -2.001414 -0.904429 9 1 0 -2.282159 -2.003994 0.879469 10 6 0 0.086633 -2.911868 -0.008739 11 1 0 -0.310485 -3.421370 -0.887514 12 1 0 1.173666 -2.891276 -0.045114 13 1 0 -0.261693 -3.404972 0.898762 14 6 0 0.067328 -0.765707 -1.249869 15 1 0 -0.357970 0.245285 -1.208103 16 1 0 -0.349417 -1.308939 -2.107578 17 8 0 1.452385 -0.791449 -1.190854 18 1 0 1.832957 -0.377947 -1.978406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512052 0.000000 3 H 2.128465 1.090624 0.000000 4 H 2.124604 1.089971 1.787169 0.000000 5 H 2.126032 1.087823 1.786646 1.793084 0.000000 6 C 1.505849 2.468755 2.672994 2.697446 3.406187 7 H 2.130093 2.690329 2.431211 3.044219 3.671829 8 H 2.130153 3.415083 3.671996 3.688750 4.231450 9 H 2.122332 2.689559 3.009619 2.457566 3.686005 10 C 1.511809 2.470034 3.411977 2.676162 2.698363 11 H 2.128347 3.412046 4.231654 3.663075 3.694461 12 H 2.125474 2.700344 3.694334 3.034168 2.470877 13 H 2.124579 2.673797 3.662808 2.415955 3.027046 14 C 1.521457 2.478832 2.703251 3.418777 2.684521 15 H 2.111885 2.678414 2.438305 3.665216 3.020786 16 H 2.112650 3.406741 3.680521 4.216317 3.679689 17 O 2.325951 2.779845 3.167869 3.757289 2.404715 18 H 3.196755 3.674530 3.907771 4.689458 3.265590 6 7 8 9 10 6 C 0.000000 7 H 1.090599 0.000000 8 H 1.090649 1.789068 0.000000 9 H 1.089996 1.783888 1.783900 0.000000 10 C 2.468787 3.414966 2.692362 2.687810 0.000000 11 H 2.670690 3.671244 2.430932 3.003112 1.090660 12 H 3.405886 4.230923 3.671840 3.685763 1.087836 13 H 2.700215 3.689745 3.051107 2.458738 1.089972 14 C 2.456433 2.679554 2.678206 3.404045 2.479271 15 H 2.625473 2.377235 2.974495 3.622115 3.406430 16 H 2.630078 2.982762 2.380724 3.625058 2.676686 17 O 3.647144 3.935485 3.937391 4.438843 2.785472 18 H 4.386607 4.567082 4.553511 5.267415 3.653765 11 12 13 14 15 11 H 0.000000 12 H 1.786992 0.000000 13 H 1.787017 1.793053 0.000000 14 C 2.706767 2.682063 3.419150 0.000000 15 H 3.680950 3.679194 4.215747 1.097601 0.000000 16 H 2.439762 3.012861 3.665942 1.097471 1.795756 17 O 3.180599 2.408252 3.759662 1.386553 2.086265 18 H 3.879023 3.238689 4.672102 1.948992 2.404568 16 17 18 16 H 0.000000 17 O 2.086785 0.000000 18 H 2.376171 0.967501 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): 4.5745179 2.7354414 2.7250635 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 286.0167348146 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.002470 0.002718 0.003629 Rot= 1.000000 -0.000426 0.000173 -0.000468 Ang= -0.08 deg. B after Tr= 0.011241 -0.012306 -0.014792 Rot= 0.999996 0.001835 -0.000619 0.002106 Ang= 0.33 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218845 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000219751 0.000023603 -0.000106715 2 6 0.000036742 0.000202172 0.000216779 3 1 0.000029756 -0.000059123 0.000032905 4 1 0.000016060 0.000029374 -0.000120150 5 1 -0.000087829 -0.000007428 -0.000052180 6 6 -0.000370227 0.000031990 -0.000060463 7 1 0.000085642 -0.000054949 -0.000006058 8 1 0.000092513 0.000030979 0.000058325 9 1 0.000129500 0.000037812 -0.000052775 10 6 0.000043668 -0.000301954 -0.000058961 11 1 0.000045099 0.000011090 0.000077684 12 1 -0.000098431 0.000040484 -0.000016330 13 1 0.000013432 0.000089739 -0.000094544 14 6 -0.000149760 -0.000004739 0.000014768 15 1 0.000016604 0.000046834 0.000064751 16 1 0.000027111 -0.000061388 0.000001363 17 8 0.000005696 -0.000009500 0.000101310 18 1 -0.000055326 -0.000044998 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370227 RMS 0.000100906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234376 RMS 0.000060714 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00125 0.00001 0.00268 0.00766 0.00768 Eigenvalues --- 0.04824 0.05271 0.05353 0.05905 0.05937 Eigenvalues --- 0.06109 0.06184 0.06209 0.06237 0.06244 Eigenvalues --- 0.06917 0.10849 0.13280 0.13788 0.14506 Eigenvalues --- 0.14850 0.15631 0.15960 0.15999 0.16000 Eigenvalues --- 0.16001 0.16169 0.16231 0.17025 0.19623 Eigenvalues --- 0.23400 0.29798 0.30416 0.31869 0.33683 Eigenvalues --- 0.35696 0.36300 0.37204 0.37227 0.37230 Eigenvalues --- 0.37230 0.37237 0.37253 0.37353 0.37509 Eigenvalues --- 0.42976 0.46543 0.56564 Eigenvalue 2 is 5.86D-06 Eigenvector: D39 D38 D37 D21 D19 1 -0.55456 -0.55249 -0.54154 -0.08695 -0.08686 D27 D25 D24 D22 D20 1 -0.08387 -0.08378 -0.08237 -0.08228 -0.07908 Use linear search instead of GDIIS. RFO step: Lambda=-1.25220533D-03 EMin=-1.25056919D-03 I= 1 Eig= -1.25D-03 Dot1= -1.43D-05 I= 1 Stepn= -3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.43D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 4.98D-06. Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.03560953 RMS(Int)= 0.00105547 Iteration 2 RMS(Cart)= 0.00110871 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85736 0.00014 0.00000 0.01487 0.01487 2.87224 R2 2.84564 0.00006 0.00000 0.01411 0.01411 2.85976 R3 2.85690 0.00015 0.00000 0.01423 0.01423 2.87114 R4 2.87514 -0.00023 0.00000 -0.01725 -0.01726 2.85788 R5 2.06098 -0.00007 0.00000 -0.00958 -0.00958 2.05140 R6 2.05975 -0.00012 0.00000 -0.01066 -0.01066 2.04909 R7 2.05569 -0.00009 0.00000 -0.00854 -0.00854 2.04714 R8 2.06093 -0.00008 0.00000 -0.01062 -0.01062 2.05031 R9 2.06103 -0.00009 0.00000 -0.01040 -0.01040 2.05063 R10 2.05979 -0.00010 0.00000 -0.01070 -0.01070 2.04909 R11 2.06105 -0.00008 0.00000 -0.00936 -0.00936 2.05169 R12 2.05571 -0.00010 0.00000 -0.00840 -0.00840 2.04731 R13 2.05975 -0.00012 0.00000 -0.01059 -0.01059 2.04916 R14 2.07417 0.00004 0.00000 0.01024 0.01024 2.08441 R15 2.07392 0.00002 0.00000 0.01004 0.01004 2.08396 R16 2.62021 -0.00004 0.00000 0.00122 0.00122 2.62142 R17 1.82831 -0.00004 0.00000 -0.00624 -0.00624 1.82208 A1 1.91598 -0.00001 0.00000 0.00330 0.00331 1.91929 A2 1.91185 0.00004 0.00000 -0.00508 -0.00510 1.90675 A3 1.91289 -0.00002 0.00000 -0.00378 -0.00381 1.90908 A4 1.91624 0.00000 0.00000 0.00338 0.00339 1.91963 A5 1.89315 -0.00001 0.00000 0.00561 0.00561 1.89877 A6 1.91362 -0.00001 0.00000 -0.00335 -0.00338 1.91024 A7 1.89627 0.00007 0.00000 -0.00405 -0.00405 1.89221 A8 1.89167 -0.00006 0.00000 -0.00439 -0.00440 1.88727 A9 1.89577 -0.00007 0.00000 0.00372 0.00372 1.89949 A10 1.92135 0.00000 0.00000 0.00213 0.00211 1.92346 A11 1.92333 0.00001 0.00000 -0.00569 -0.00569 1.91765 A12 1.93457 0.00006 0.00000 0.00809 0.00809 1.94266 A13 1.90594 -0.00006 0.00000 -0.00440 -0.00441 1.90153 A14 1.90597 -0.00006 0.00000 -0.00437 -0.00438 1.90159 A15 1.89593 -0.00013 0.00000 -0.00475 -0.00476 1.89117 A16 1.92353 0.00007 0.00000 0.00309 0.00308 1.92661 A17 1.91611 0.00008 0.00000 0.00521 0.00520 1.92131 A18 1.91606 0.00009 0.00000 0.00500 0.00499 1.92105 A19 1.89636 0.00007 0.00000 -0.00391 -0.00392 1.89244 A20 1.89529 -0.00006 0.00000 0.00208 0.00208 1.89737 A21 1.89192 -0.00006 0.00000 -0.00393 -0.00394 1.88799 A22 1.92382 0.00000 0.00000 -0.00434 -0.00434 1.91948 A23 1.92106 0.00000 0.00000 0.00174 0.00173 1.92278 A24 1.93450 0.00005 0.00000 0.00813 0.00814 1.94264 A25 1.85625 0.00003 0.00000 0.00008 0.00009 1.85634 A26 1.85738 0.00001 0.00000 0.00206 0.00206 1.85944 A27 1.85245 -0.00015 0.00000 -0.00558 -0.00557 1.84688 A28 1.91615 0.00004 0.00000 -0.01296 -0.01297 1.90318 A29 1.98509 0.00004 0.00000 0.00786 0.00785 1.99294 A30 1.98602 0.00003 0.00000 0.00809 0.00809 1.99411 A31 1.92874 -0.00008 0.00000 0.01217 0.01217 1.94091 D1 -1.01335 0.00002 0.00001 -0.08118 -0.08117 -1.09452 D2 1.07424 0.00003 0.00001 -0.08348 -0.08346 0.99078 D3 -3.10571 0.00001 0.00001 -0.07413 -0.07412 3.10335 D4 -3.11870 0.00000 0.00001 -0.08422 -0.08420 3.08028 D5 -1.03111 0.00001 0.00001 -0.08652 -0.08650 -1.11760 D6 1.07212 0.00000 0.00001 -0.07717 -0.07715 0.99497 D7 1.06428 0.00000 0.00001 -0.07461 -0.07461 0.98967 D8 -3.13131 0.00001 0.00001 -0.07692 -0.07691 3.07497 D9 -1.02808 -0.00001 0.00001 -0.06757 -0.06756 -1.09564 D10 1.03605 -0.00003 0.00001 -0.00487 -0.00487 1.03118 D11 3.14051 -0.00002 0.00001 -0.00644 -0.00643 3.13407 D12 -1.05333 -0.00002 0.00001 -0.00578 -0.00577 -1.05910 D13 3.13874 0.00002 0.00001 -0.00694 -0.00694 3.13180 D14 -1.03999 0.00003 0.00001 -0.00851 -0.00851 -1.04849 D15 1.04936 0.00002 0.00001 -0.00785 -0.00784 1.04151 D16 -1.05368 0.00000 0.00001 -0.00562 -0.00561 -1.05929 D17 1.05078 0.00001 0.00001 -0.00719 -0.00718 1.04360 D18 3.14013 0.00001 0.00001 -0.00653 -0.00652 3.13361 D19 3.11321 0.00000 0.00000 0.06651 0.06651 -3.10346 D20 -1.07725 0.00001 0.00000 0.06022 0.06021 -1.01703 D21 1.02576 0.00000 0.00000 0.06894 0.06893 1.09469 D22 1.00802 -0.00001 0.00000 0.06352 0.06352 1.07154 D23 3.10075 -0.00001 0.00000 0.05722 0.05723 -3.12521 D24 -1.07943 -0.00002 0.00000 0.06594 0.06594 -1.01349 D25 -1.07022 0.00000 0.00000 0.05664 0.05665 -1.01357 D26 1.02251 0.00001 0.00000 0.05035 0.05036 1.07286 D27 3.12552 0.00000 0.00000 0.05907 0.05907 -3.09860 D28 -1.07420 0.00005 0.00001 -0.02021 -0.02019 -1.09440 D29 -3.11657 -0.00001 0.00001 -0.00636 -0.00635 -3.12292 D30 1.04537 0.00002 0.00001 -0.01393 -0.01392 1.03145 D31 1.01745 0.00003 0.00001 -0.01505 -0.01504 1.00241 D32 -1.02492 -0.00003 0.00001 -0.00120 -0.00120 -1.02612 D33 3.13702 0.00000 0.00001 -0.00878 -0.00877 3.12825 D34 3.10986 0.00001 0.00001 -0.00954 -0.00954 3.10032 D35 1.06749 -0.00005 0.00000 0.00431 0.00431 1.07179 D36 -1.05376 -0.00001 0.00001 -0.00327 -0.00326 -1.05702 D37 3.09983 -0.00003 0.00008 -0.04233 -0.04225 3.05758 D38 -1.14862 -0.00008 0.00008 -0.04152 -0.04145 -1.19007 D39 1.06320 0.00004 0.00009 -0.04569 -0.04559 1.01761 Item Value Threshold Converged? Maximum Force 0.000234 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.140467 0.000006 NO RMS Displacement 0.035618 0.000004 NO Predicted change in Energy=-7.638978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.425614 -1.485844 -0.006790 2 6 0 0.094756 -0.768443 1.228003 3 1 0 -0.235962 0.264779 1.189209 4 1 0 -0.316114 -1.260620 2.102487 5 1 0 1.177299 -0.808928 1.225763 6 6 0 -1.938913 -1.491510 -0.001857 7 1 0 -2.295034 -0.466775 0.014753 8 1 0 -2.292363 -2.000140 -0.892872 9 1 0 -2.275534 -2.017094 0.884838 10 6 0 0.099015 -2.911703 -0.016020 11 1 0 -0.248249 -3.399333 -0.921771 12 1 0 1.181959 -2.883664 -0.002616 13 1 0 -0.292731 -3.421881 0.856970 14 6 0 0.054804 -0.764496 -1.246138 15 1 0 -0.388102 0.245027 -1.209373 16 1 0 -0.363415 -1.309730 -2.108658 17 8 0 1.440314 -0.780060 -1.179536 18 1 0 1.832016 -0.402424 -1.975554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519922 0.000000 3 H 2.128630 1.085554 0.000000 4 H 2.124091 1.084332 1.779703 0.000000 5 H 2.132307 1.083302 1.775244 1.789679 0.000000 6 C 1.513317 2.484188 2.720889 2.667405 3.418149 7 H 2.129248 2.697049 2.480786 2.984115 3.693333 8 H 2.129411 3.422503 3.700501 3.663963 4.236290 9 H 2.121186 2.700957 3.075621 2.427808 3.673956 10 C 1.519340 2.478140 3.413917 2.717808 2.669529 11 H 2.128401 3.414786 4.228725 3.704705 3.654352 12 H 2.130308 2.677797 3.652896 3.051222 2.411113 13 H 2.124141 2.707129 3.702036 2.494576 3.020682 14 C 1.512325 2.474466 2.659862 3.405438 2.715191 15 H 2.107968 2.683482 2.403484 3.638760 3.080778 16 H 2.110150 3.411189 3.656672 4.211696 3.707150 17 O 2.314120 2.758061 3.084242 3.753352 2.419809 18 H 3.185393 3.662624 3.838935 4.688430 3.292770 6 7 8 9 10 6 C 0.000000 7 H 1.084979 0.000000 8 H 1.085145 1.781853 0.000000 9 H 1.084334 1.777897 1.777870 0.000000 10 C 2.484008 3.422001 2.705273 2.692648 0.000000 11 H 2.710051 3.696797 2.477292 3.047016 1.085707 12 H 3.417300 4.234517 3.693790 3.673252 1.083391 13 H 2.678400 3.667587 3.013605 2.430166 1.084370 14 C 2.460019 2.683323 2.675968 3.397137 2.475003 15 H 2.622722 2.375192 2.960939 3.614597 3.409739 16 H 2.637015 2.991755 2.382361 3.621820 2.675685 17 O 3.648598 3.934120 3.937467 4.427124 2.774303 18 H 4.393347 4.582358 4.553614 5.259370 3.624852 11 12 13 14 15 11 H 0.000000 12 H 1.776585 0.000000 13 H 1.779440 1.789770 0.000000 14 C 2.671970 2.703276 3.406690 0.000000 15 H 3.658365 3.702710 4.210116 1.103020 0.000000 16 H 2.405910 3.049731 3.641582 1.102782 1.796271 17 O 3.127024 2.424260 3.758992 1.387197 2.096378 18 H 3.797292 3.235987 4.653479 1.954898 2.436216 16 17 18 16 H 0.000000 17 O 2.096963 0.000000 18 H 2.379251 0.964201 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): 4.5574234 2.7418147 2.7331175 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 286.0514599700 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= 4.63D-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= -0.010539 0.003808 0.006462 Rot= 0.999998 -0.000688 -0.000823 -0.001422 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.392711505 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0095 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 0.001009847 -0.002642295 0.004202805 2 6 -0.003102329 -0.001971525 -0.004691648 3 1 -0.001635874 0.003090466 0.000224053 4 1 -0.000742456 -0.001928121 0.003101605 5 1 0.002637762 -0.000579578 -0.000297908 6 6 0.007513438 0.000097840 -0.000167376 7 1 -0.001296309 0.003432210 0.000143668 8 1 -0.001249567 -0.001767781 -0.002873075 9 1 -0.001340285 -0.001661622 0.002840716 10 6 -0.003060943 0.005077303 -0.000569470 11 1 -0.001594930 -0.001700336 -0.002487974 12 1 0.002608140 0.000453452 0.000310989 13 1 -0.000676252 -0.001724134 0.003196096 14 6 -0.002486618 0.002468262 -0.004451597 15 1 0.002493783 -0.002236333 0.000068417 16 1 0.002350397 0.001141217 0.002124558 17 8 -0.001728046 -0.000897283 0.002276556 18 1 0.000300242 0.001348258 -0.002950413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007513438 RMS 0.002480916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003669076 RMS 0.001506755 Search for a local minimum. Step number 18 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 4 5 6 7 8 9 10 11 12 13 14 15 16 18 17 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98642. Iteration 1 RMS(Cart)= 0.03511795 RMS(Int)= 0.00102692 Iteration 2 RMS(Cart)= 0.00107864 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87224 -0.00298 -0.01467 0.00000 -0.01467 2.85757 R2 2.85976 -0.00363 -0.01392 0.00000 -0.01392 2.84583 R3 2.87114 -0.00292 -0.01404 0.00000 -0.01404 2.85710 R4 2.85788 0.00357 0.01702 0.00000 0.01702 2.87490 R5 2.05140 0.00343 0.00945 0.00000 0.00945 2.06085 R6 2.04909 0.00366 0.01051 0.00000 0.01051 2.05960 R7 2.04714 0.00266 0.00843 0.00000 0.00843 2.05557 R8 2.05031 0.00367 0.01048 0.00000 0.01048 2.06079 R9 2.05063 0.00359 0.01026 0.00000 0.01026 2.06089 R10 2.04909 0.00354 0.01055 0.00000 0.01055 2.05965 R11 2.05169 0.00335 0.00923 0.00000 0.00923 2.06092 R12 2.04731 0.00262 0.00829 0.00000 0.00829 2.05560 R13 2.04916 0.00363 0.01044 0.00000 0.01044 2.05961 R14 2.08441 -0.00305 -0.01010 0.00000 -0.01010 2.07430 R15 2.08396 -0.00312 -0.00990 0.00000 -0.00990 2.07406 R16 2.62142 -0.00146 -0.00120 0.00000 -0.00120 2.62022 R17 1.82208 0.00309 0.00615 0.00000 0.00615 1.82823 A1 1.91929 -0.00038 -0.00327 0.00000 -0.00327 1.91602 A2 1.90675 0.00017 0.00503 0.00000 0.00503 1.91178 A3 1.90908 0.00040 0.00376 0.00000 0.00376 1.91284 A4 1.91963 -0.00033 -0.00334 0.00000 -0.00334 1.91629 A5 1.89877 -0.00026 -0.00554 0.00000 -0.00554 1.89323 A6 1.91024 0.00041 0.00333 0.00000 0.00334 1.91358 A7 1.89221 0.00019 0.00400 0.00000 0.00400 1.89621 A8 1.88727 0.00035 0.00434 0.00000 0.00434 1.89161 A9 1.89949 -0.00083 -0.00367 0.00000 -0.00367 1.89582 A10 1.92346 -0.00012 -0.00208 0.00000 -0.00208 1.92138 A11 1.91765 0.00053 0.00561 0.00000 0.00561 1.92326 A12 1.94266 -0.00012 -0.00798 0.00000 -0.00798 1.93468 A13 1.90153 0.00008 0.00435 0.00000 0.00435 1.90588 A14 1.90159 0.00006 0.00432 0.00000 0.00432 1.90591 A15 1.89117 0.00032 0.00470 0.00000 0.00470 1.89586 A16 1.92661 -0.00004 -0.00304 0.00000 -0.00304 1.92358 A17 1.92131 -0.00021 -0.00513 0.00000 -0.00513 1.91618 A18 1.92105 -0.00020 -0.00492 0.00000 -0.00492 1.91613 A19 1.89244 0.00016 0.00387 0.00000 0.00387 1.89631 A20 1.89737 -0.00067 -0.00205 0.00000 -0.00205 1.89532 A21 1.88799 0.00036 0.00388 0.00000 0.00388 1.89187 A22 1.91948 0.00045 0.00428 0.00000 0.00428 1.92376 A23 1.92278 -0.00012 -0.00170 0.00000 -0.00170 1.92108 A24 1.94264 -0.00018 -0.00803 0.00000 -0.00803 1.93461 A25 1.85634 0.00012 -0.00009 0.00000 -0.00009 1.85625 A26 1.85944 -0.00004 -0.00203 0.00000 -0.00203 1.85741 A27 1.84688 0.00211 0.00550 0.00000 0.00550 1.85237 A28 1.90318 0.00063 0.01279 0.00000 0.01279 1.91597 A29 1.99294 -0.00133 -0.00775 0.00000 -0.00775 1.98520 A30 1.99411 -0.00125 -0.00798 0.00000 -0.00798 1.98613 A31 1.94091 -0.00190 -0.01200 0.00000 -0.01200 1.92891 D1 -1.09452 0.00020 0.08006 0.00000 0.08006 -1.01445 D2 0.99078 0.00036 0.08233 0.00000 0.08233 1.07311 D3 3.10335 -0.00007 0.07311 0.00000 0.07311 -3.10672 D4 3.08028 0.00074 0.08306 0.00000 0.08306 -3.11985 D5 -1.11760 0.00090 0.08532 0.00000 0.08532 -1.03228 D6 0.99497 0.00047 0.07610 0.00000 0.07610 1.07107 D7 0.98967 -0.00010 0.07360 0.00000 0.07360 1.06327 D8 3.07497 0.00006 0.07586 0.00000 0.07586 -3.13235 D9 -1.09564 -0.00037 0.06664 0.00000 0.06664 -1.02900 D10 1.03118 0.00011 0.00480 0.00000 0.00480 1.03598 D11 3.13407 0.00015 0.00635 0.00000 0.00635 3.14042 D12 -1.05910 0.00013 0.00569 0.00000 0.00569 -1.05341 D13 3.13180 -0.00014 0.00684 0.00000 0.00684 3.13865 D14 -1.04849 -0.00010 0.00839 0.00000 0.00839 -1.04010 D15 1.04151 -0.00012 0.00774 0.00000 0.00774 1.04925 D16 -1.05929 0.00000 0.00554 0.00000 0.00554 -1.05375 D17 1.04360 0.00004 0.00709 0.00000 0.00709 1.05068 D18 3.13361 0.00002 0.00643 0.00000 0.00643 3.14004 D19 -3.10346 -0.00073 -0.06561 0.00000 -0.06561 3.11411 D20 -1.01703 -0.00047 -0.05940 0.00000 -0.05940 -1.07643 D21 1.09469 -0.00087 -0.06799 0.00000 -0.06799 1.02670 D22 1.07154 -0.00015 -0.06266 0.00000 -0.06266 1.00888 D23 -3.12521 0.00010 -0.05645 0.00000 -0.05645 3.10152 D24 -1.01349 -0.00030 -0.06504 0.00000 -0.06504 -1.07853 D25 -1.01357 0.00012 -0.05588 0.00000 -0.05588 -1.06945 D26 1.07286 0.00037 -0.04967 0.00000 -0.04967 1.02319 D27 -3.09860 -0.00003 -0.05827 0.00000 -0.05827 3.12632 D28 -1.09440 0.00076 0.01992 0.00000 0.01992 -1.07448 D29 -3.12292 0.00000 0.00626 0.00000 0.00626 -3.11666 D30 1.03145 0.00037 0.01373 0.00000 0.01373 1.04518 D31 1.00241 0.00038 0.01484 0.00000 0.01484 1.01725 D32 -1.02612 -0.00038 0.00118 0.00000 0.00118 -1.02494 D33 3.12825 -0.00001 0.00865 0.00000 0.00865 3.13690 D34 3.10032 0.00006 0.00941 0.00000 0.00941 3.10973 D35 1.07179 -0.00070 -0.00425 0.00000 -0.00425 1.06755 D36 -1.05702 -0.00033 0.00322 0.00000 0.00322 -1.05380 D37 3.05758 -0.00007 0.04167 0.00000 0.04167 3.09925 D38 -1.19007 0.00071 0.04088 0.00000 0.04088 -1.14919 D39 1.01761 -0.00070 0.04497 0.00000 0.04497 1.06258 Item Value Threshold Converged? Maximum Force 0.003669 0.000002 NO RMS Force 0.001507 0.000001 NO Maximum Displacement 0.138580 0.000006 NO RMS Displacement 0.035134 0.000004 NO Predicted change in Energy=-2.142075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422571 -1.488354 -0.003874 2 6 0 0.084292 -0.774190 1.228881 3 1 0 -0.309295 0.242865 1.229180 4 1 0 -0.269487 -1.312725 2.107910 5 1 0 1.171451 -0.756104 1.197493 6 6 0 -1.928500 -1.485515 -0.011471 7 1 0 -2.285212 -0.455005 -0.004783 8 1 0 -2.283639 -2.001397 -0.904272 9 1 0 -2.282068 -2.004174 0.879543 10 6 0 0.086803 -2.911867 -0.008837 11 1 0 -0.309643 -3.421082 -0.887998 12 1 0 1.173796 -2.891165 -0.044533 13 1 0 -0.262128 -3.405202 0.898214 14 6 0 0.067158 -0.765690 -1.249818 15 1 0 -0.358380 0.245284 -1.208120 16 1 0 -0.349607 -1.308949 -2.107593 17 8 0 1.452222 -0.791293 -1.190701 18 1 0 1.832942 -0.378277 -1.978382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512159 0.000000 3 H 2.128467 1.090556 0.000000 4 H 2.124597 1.089895 1.787067 0.000000 5 H 2.126118 1.087762 1.786491 1.793039 0.000000 6 C 1.505951 2.468965 2.673637 2.697027 3.406365 7 H 2.130081 2.690420 2.431858 3.043403 3.672145 8 H 2.130143 3.415184 3.672378 3.688404 4.231527 9 H 2.122316 2.689713 3.010525 2.457126 3.685860 10 C 1.511911 2.470145 3.412024 2.676718 2.697964 11 H 2.128348 3.412096 4.231660 3.663639 3.693917 12 H 2.125539 2.700034 3.693784 3.034394 2.470045 13 H 2.124573 2.674243 3.663353 2.416999 3.026952 14 C 1.521333 2.478773 2.702652 3.418613 2.684937 15 H 2.111831 2.678481 2.437795 3.664881 3.021611 16 H 2.112615 3.406801 3.680190 4.216266 3.680061 17 O 2.325790 2.779551 3.166741 3.757260 2.404899 18 H 3.196606 3.674379 3.906846 4.689476 3.265961 6 7 8 9 10 6 C 0.000000 7 H 1.090523 0.000000 8 H 1.090575 1.788970 0.000000 9 H 1.089919 1.783807 1.783818 0.000000 10 C 2.468994 3.415061 2.692537 2.687875 0.000000 11 H 2.671220 3.671588 2.431549 3.003713 1.090593 12 H 3.406051 4.230980 3.672151 3.685602 1.087776 13 H 2.699911 3.689436 3.050596 2.458330 1.089896 14 C 2.456482 2.679606 2.678175 3.403952 2.479213 15 H 2.625436 2.377206 2.974311 3.622013 3.406475 16 H 2.630172 2.982884 2.380745 3.625014 2.676672 17 O 3.647164 3.935468 3.937392 4.438684 2.785320 18 H 4.386702 4.567294 4.553512 5.267313 3.653380 11 12 13 14 15 11 H 0.000000 12 H 1.786851 0.000000 13 H 1.786914 1.793009 0.000000 14 C 2.706289 2.682351 3.418991 0.000000 15 H 3.680638 3.679512 4.215680 1.097675 0.000000 16 H 2.439286 3.013367 3.665625 1.097543 1.795764 17 O 3.179872 2.408461 3.759665 1.386562 2.086403 18 H 3.877921 3.238650 4.671873 1.949073 2.405000 16 17 18 16 H 0.000000 17 O 2.086923 0.000000 18 H 2.376208 0.967456 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): 4.5742791 2.7355291 2.7251728 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 286.0170912762 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000143 0.000052 0.000088 Rot= 1.000000 -0.000009 -0.000011 -0.000019 Ang= 0.00 deg. B after Tr= 0.010396 -0.003794 -0.006352 Rot= 0.999998 0.000679 0.000812 0.001402 Ang= 0.20 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218943 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000231045 -0.000011660 -0.000048710 2 6 -0.000006761 0.000170867 0.000148657 3 1 0.000004441 -0.000018270 0.000037026 4 1 0.000008594 0.000001005 -0.000077512 5 1 -0.000051174 -0.000012969 -0.000057299 6 6 -0.000261892 0.000032292 -0.000060742 7 1 0.000067210 -0.000008316 -0.000004474 8 1 0.000074620 0.000006669 0.000019237 9 1 0.000109102 0.000015626 -0.000014285 10 6 0.000000744 -0.000227118 -0.000065305 11 1 0.000020816 -0.000012349 0.000044875 12 1 -0.000062010 0.000046318 -0.000013925 13 1 0.000006286 0.000066780 -0.000049190 14 6 -0.000181600 0.000029046 -0.000044618 15 1 0.000050071 0.000014718 0.000064520 16 1 0.000059025 -0.000044789 0.000030628 17 8 -0.000017132 -0.000022945 0.000129874 18 1 -0.000051384 -0.000024906 -0.000038756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261892 RMS 0.000081706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184375 RMS 0.000048895 Search for a local minimum. Step number 19 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 5 6 7 8 9 10 11 12 13 14 15 16 18 17 19 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.21288 -0.02064 0.00001 0.00286 0.00615 Eigenvalues --- 0.00767 0.00771 0.05271 0.05379 0.05904 Eigenvalues --- 0.05992 0.06154 0.06188 0.06212 0.06243 Eigenvalues --- 0.06245 0.06363 0.10027 0.13372 0.13803 Eigenvalues --- 0.14507 0.14978 0.15863 0.15965 0.15994 Eigenvalues --- 0.15999 0.16000 0.16008 0.16297 0.16671 Eigenvalues --- 0.19345 0.27437 0.30341 0.31850 0.32634 Eigenvalues --- 0.35717 0.36173 0.37155 0.37204 0.37226 Eigenvalues --- 0.37230 0.37231 0.37235 0.37306 0.37521 Eigenvalues --- 0.38997 0.40192 0.56371 RFO step: Lambda=-2.12880670D-01 EMin=-2.12880591D-01 I= 1 Eig= -2.13D-01 Dot1= 4.02D-05 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F I= 2 Eig= -2.06D-02 Dot1= 3.26D-05 I= 2 Stepn= 1.58D-01 RXN= 3.53D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 7.28D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.53D-01 in eigenvector direction(s). Step.Grad= 1.65D-05. Quartic linear search produced a step of 0.00086. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06810179 RMS(Int)= 0.00185744 Iteration 2 RMS(Cart)= 0.00171484 RMS(Int)= 0.00095681 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00095681 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 0.00009 0.00000 -0.05366 -0.05365 2.80391 R2 2.84583 0.00001 0.00000 -0.05398 -0.05398 2.79185 R3 2.85710 0.00011 0.00000 -0.05257 -0.05257 2.80452 R4 2.87490 -0.00018 0.00000 -0.03798 -0.03798 2.83692 R5 2.06085 -0.00002 0.00000 -0.01153 -0.01153 2.04932 R6 2.05960 -0.00007 0.00000 -0.01225 -0.01225 2.04736 R7 2.05557 -0.00005 0.00000 -0.02719 -0.02719 2.02838 R8 2.06079 -0.00003 0.00000 -0.00778 -0.00778 2.05301 R9 2.06089 -0.00004 0.00000 -0.00808 -0.00808 2.05281 R10 2.05965 -0.00005 0.00000 -0.01696 -0.01696 2.04269 R11 2.06092 -0.00004 0.00000 -0.01168 -0.01168 2.04925 R12 2.05560 -0.00006 0.00000 -0.02822 -0.02822 2.02738 R13 2.05961 -0.00007 0.00000 -0.01215 -0.01215 2.04746 R14 2.07430 0.00000 0.00000 0.03431 0.03431 2.10862 R15 2.07406 -0.00002 0.00000 0.03128 0.03128 2.10533 R16 2.62022 -0.00006 0.00000 -0.13595 -0.13595 2.48427 R17 1.82823 0.00000 0.00000 0.02671 0.02671 1.85494 A1 1.91602 -0.00001 0.00000 -0.02277 -0.02296 1.89307 A2 1.91178 0.00004 0.00000 -0.00255 -0.00350 1.90829 A3 1.91284 -0.00001 0.00000 0.02215 0.02200 1.93484 A4 1.91629 -0.00001 0.00000 -0.02268 -0.02288 1.89341 A5 1.89323 -0.00001 0.00000 -0.00110 -0.00072 1.89251 A6 1.91358 0.00000 0.00000 0.02713 0.02702 1.94060 A7 1.89621 0.00007 0.00000 -0.05730 -0.05929 1.83692 A8 1.89161 -0.00006 0.00000 -0.04792 -0.04968 1.84193 A9 1.89582 -0.00009 0.00000 -0.07286 -0.07511 1.82071 A10 1.92138 0.00000 0.00000 0.05421 0.05235 1.97373 A11 1.92326 0.00001 0.00000 0.05730 0.05426 1.97751 A12 1.93468 0.00005 0.00000 0.06042 0.05800 1.99268 A13 1.90588 -0.00005 0.00000 -0.04475 -0.04589 1.85999 A14 1.90591 -0.00006 0.00000 -0.04677 -0.04793 1.85798 A15 1.89586 -0.00012 0.00000 -0.04727 -0.04855 1.84731 A16 1.92358 0.00006 0.00000 0.05254 0.05139 1.97496 A17 1.91618 0.00008 0.00000 0.04157 0.04014 1.95631 A18 1.91613 0.00008 0.00000 0.04221 0.04071 1.95683 A19 1.89631 0.00007 0.00000 -0.05743 -0.05944 1.83687 A20 1.89532 -0.00007 0.00000 -0.07461 -0.07687 1.81844 A21 1.89187 -0.00006 0.00000 -0.04583 -0.04754 1.84433 A22 1.92376 0.00001 0.00000 0.05723 0.05407 1.97783 A23 1.92108 0.00000 0.00000 0.05278 0.05097 1.97205 A24 1.93461 0.00005 0.00000 0.06170 0.05936 1.99397 A25 1.85625 0.00003 0.00000 0.01922 0.01813 1.87438 A26 1.85741 0.00001 0.00000 0.02012 0.01886 1.87627 A27 1.85237 -0.00012 0.00000 -0.07985 -0.08064 1.77174 A28 1.91597 0.00004 0.00000 0.05324 0.05241 1.96839 A29 1.98520 0.00002 0.00000 -0.00441 -0.00469 1.98050 A30 1.98613 0.00002 0.00000 -0.01021 -0.01055 1.97559 A31 1.92891 -0.00010 0.00000 -0.00288 -0.00288 1.92603 D1 -1.01445 0.00002 0.00000 -0.02047 -0.02005 -1.03451 D2 1.07311 0.00003 0.00000 -0.01588 -0.01598 1.05713 D3 -3.10672 0.00001 0.00000 -0.01371 -0.01384 -3.12056 D4 -3.11985 0.00001 0.00000 0.02334 0.02365 -3.09620 D5 -1.03228 0.00002 0.00000 0.02793 0.02772 -1.00456 D6 1.07107 0.00000 0.00000 0.03010 0.02987 1.10094 D7 1.06327 0.00000 0.00000 -0.02214 -0.02181 1.04146 D8 -3.13235 0.00001 0.00000 -0.01755 -0.01774 3.13309 D9 -1.02900 -0.00001 0.00000 -0.01538 -0.01559 -1.04459 D10 1.03598 -0.00002 0.00000 0.01548 0.01547 1.05145 D11 3.14042 -0.00001 0.00000 0.02385 0.02364 -3.11912 D12 -1.05341 -0.00002 0.00000 0.01946 0.01938 -1.03403 D13 3.13865 0.00002 0.00000 -0.01627 -0.01608 3.12257 D14 -1.04010 0.00003 0.00000 -0.00790 -0.00790 -1.04801 D15 1.04925 0.00002 0.00000 -0.01229 -0.01217 1.03708 D16 -1.05375 0.00000 0.00000 0.00266 0.00275 -1.05101 D17 1.05068 0.00001 0.00000 0.01103 0.01092 1.06160 D18 3.14004 0.00001 0.00000 0.00664 0.00666 -3.13649 D19 3.11411 -0.00001 0.00000 -0.01621 -0.01659 3.09753 D20 -1.07643 0.00000 0.00000 -0.02415 -0.02388 -1.10031 D21 1.02670 -0.00001 0.00000 -0.02020 -0.02001 1.00669 D22 1.00888 -0.00001 0.00000 0.02766 0.02717 1.03606 D23 3.10152 -0.00001 0.00000 0.01972 0.01988 3.12141 D24 -1.07853 -0.00002 0.00000 0.02367 0.02375 -1.05478 D25 -1.06945 0.00000 0.00000 0.02624 0.02589 -1.04356 D26 1.02319 0.00001 0.00000 0.01830 0.01860 1.04179 D27 3.12632 0.00000 0.00000 0.02226 0.02247 -3.13440 D28 -1.07448 0.00006 0.00000 0.05361 0.05399 -1.02049 D29 -3.11666 -0.00001 0.00000 -0.02637 -0.02644 3.14008 D30 1.04518 0.00003 0.00000 0.01684 0.01700 1.06218 D31 1.01725 0.00003 0.00000 0.03836 0.03857 1.05581 D32 -1.02494 -0.00004 0.00000 -0.04163 -0.04186 -1.06680 D33 3.13690 0.00000 0.00000 0.00159 0.00158 3.13848 D34 3.10973 0.00001 0.00000 0.02616 0.02624 3.13597 D35 1.06755 -0.00006 0.00000 -0.05382 -0.05419 1.01336 D36 -1.05380 -0.00002 0.00000 -0.01060 -0.01075 -1.06455 D37 3.09925 -0.00003 0.00000 -0.01535 -0.01520 3.08405 D38 -1.14919 -0.00006 0.00000 -0.04513 -0.04453 -1.19372 D39 1.06258 0.00003 0.00000 0.01667 0.01593 1.07851 Item Value Threshold Converged? Maximum Force 0.000184 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.225433 0.000006 NO RMS Displacement 0.068993 0.000004 NO Predicted change in Energy=-1.090829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.404522 -1.483718 -0.012224 2 6 0 0.073998 -0.791813 1.210006 3 1 0 -0.350901 0.204605 1.158520 4 1 0 -0.306887 -1.373661 2.040769 5 1 0 1.143505 -0.802552 1.119637 6 6 0 -1.881772 -1.494891 0.004421 7 1 0 -2.199345 -0.456006 0.016608 8 1 0 -2.195545 -2.027056 -0.889106 9 1 0 -2.162774 -2.016469 0.908544 10 6 0 0.076777 -2.887563 -0.002506 11 1 0 -0.345158 -3.339824 -0.893228 12 1 0 1.145457 -2.799417 -0.036405 13 1 0 -0.305029 -3.321533 0.913898 14 6 0 0.050821 -0.762551 -1.247651 15 1 0 -0.348529 0.277928 -1.192809 16 1 0 -0.335704 -1.327177 -2.126857 17 8 0 1.357883 -0.829016 -1.123543 18 1 0 1.795858 -0.432125 -1.907236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.483766 0.000000 3 H 2.055225 1.084453 0.000000 4 H 2.058258 1.083414 1.808653 0.000000 5 H 2.035064 1.073372 1.802533 1.810604 0.000000 6 C 1.477386 2.402663 2.561991 2.577144 3.297778 7 H 2.068432 2.589412 2.270928 2.919026 3.537147 8 H 2.066857 3.329102 3.546237 3.546564 4.084570 9 H 2.055015 2.567841 2.877246 2.267035 3.528404 10 C 1.484090 2.421232 3.330524 2.571783 2.596995 11 H 2.055437 3.330412 4.095446 3.532081 3.564476 12 H 2.033245 2.594618 3.562454 2.908046 2.307359 13 H 2.060380 2.575040 3.534911 2.250344 2.913048 14 C 1.501233 2.457941 2.624201 3.363795 2.607606 15 H 2.121394 2.663906 2.352473 3.631185 2.956519 16 H 2.121535 3.404281 3.624953 4.167984 3.605969 17 O 2.183972 2.663681 3.032511 3.616762 2.253556 18 H 3.088461 3.579299 3.796427 4.571079 3.118452 6 7 8 9 10 6 C 0.000000 7 H 1.086408 0.000000 8 H 1.086298 1.813431 0.000000 9 H 1.080947 1.797757 1.797980 0.000000 10 C 2.403226 3.330700 2.586499 2.569904 0.000000 11 H 2.563344 3.547142 2.268768 2.881212 1.084414 12 H 3.296600 4.084371 3.533544 3.528502 1.072845 13 H 2.578738 3.550325 2.915569 2.270339 1.083468 14 C 2.416386 2.599148 2.602631 3.334891 2.463075 15 H 2.631934 2.329564 2.969285 3.601587 3.408524 16 H 2.638332 2.970949 2.341124 3.609289 2.667922 17 O 3.494432 3.754058 3.757274 4.234908 2.671249 18 H 4.278886 4.434343 4.417204 5.109749 3.551396 11 12 13 14 15 11 H 0.000000 12 H 1.802253 0.000000 13 H 1.807664 1.810964 0.000000 14 C 2.631493 2.610396 3.368578 0.000000 15 H 3.630136 3.610999 4.170878 1.115833 0.000000 16 H 2.360652 2.954880 3.636562 1.114095 1.857141 17 O 3.042622 2.260415 3.623408 1.314621 2.035181 18 H 3.750583 3.086600 4.552055 1.894567 2.369172 16 17 18 16 H 0.000000 17 O 2.030527 0.000000 18 H 2.322264 0.981590 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): 4.7917907 2.9301347 2.9139566 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 293.5313186526 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= 3.95D-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= -0.020335 -0.008619 0.017223 Rot= 1.000000 -0.000171 -0.000549 -0.000421 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.376672210 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0078 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 -0.025922788 0.000990494 -0.001089349 2 6 -0.002814051 0.000292681 -0.008411810 3 1 0.003394674 0.005817593 0.009045850 4 1 0.002863911 0.003988805 0.008350871 5 1 0.010485719 0.006062176 0.010774939 6 6 0.000050152 0.001839279 -0.003340087 7 1 -0.009237765 -0.000430021 -0.000683263 8 1 -0.009456234 0.000761057 -0.000032466 9 1 -0.010529612 -0.001508162 0.002534264 10 6 -0.003112427 0.007594664 -0.005046444 11 1 0.003431408 -0.010698499 -0.000648004 12 1 0.010957339 -0.012450620 0.000144585 13 1 0.002896279 -0.008877374 0.000762588 14 6 -0.045919931 0.001454033 -0.003331316 15 1 -0.002954829 -0.010301660 -0.003529933 16 1 -0.003869264 0.007882030 0.006628808 17 8 0.080541926 0.013751031 -0.024646863 18 1 -0.000804508 -0.006167506 0.012517630 ------------------------------------------------------------------- Cartesian Forces: Max 0.080541926 RMS 0.014893682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077749748 RMS 0.012673244 Search for a local minimum. Step number 20 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 4 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99757. Iteration 1 RMS(Cart)= 0.06851880 RMS(Int)= 0.00151259 Iteration 2 RMS(Cart)= 0.00151732 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80391 0.02831 0.05352 0.00000 0.05352 2.85744 R2 2.79185 0.02915 0.05385 0.00000 0.05385 2.84570 R3 2.80452 0.02768 0.05245 0.00000 0.05245 2.85697 R4 2.83692 0.02154 0.03789 0.00000 0.03789 2.87481 R5 2.04932 0.00359 0.01150 0.00000 0.01150 2.06082 R6 2.04736 0.00325 0.01222 0.00000 0.01222 2.05957 R7 2.02838 0.00948 0.02713 0.00000 0.02713 2.05551 R8 2.05301 0.00228 0.00776 0.00000 0.00776 2.06077 R9 2.05281 0.00239 0.00806 0.00000 0.00806 2.06087 R10 2.04269 0.00558 0.01691 0.00000 0.01691 2.05961 R11 2.04925 0.00366 0.01165 0.00000 0.01165 2.06089 R12 2.02738 0.00989 0.02815 0.00000 0.02815 2.05553 R13 2.04746 0.00318 0.01212 0.00000 0.01212 2.05958 R14 2.10862 -0.00872 -0.03423 0.00000 -0.03423 2.07439 R15 2.10533 -0.00788 -0.03120 0.00000 -0.03120 2.07413 R16 2.48427 0.07775 0.13562 0.00000 0.13562 2.61989 R17 1.85494 -0.01285 -0.02664 0.00000 -0.02664 1.82829 A1 1.89307 0.00085 0.02290 0.00000 0.02290 1.91597 A2 1.90829 0.00115 0.00349 0.00000 0.00349 1.91178 A3 1.93484 -0.00126 -0.02195 0.00000 -0.02195 1.91289 A4 1.89341 0.00108 0.02282 0.00000 0.02282 1.91623 A5 1.89251 0.00008 0.00072 0.00000 0.00072 1.89323 A6 1.94060 -0.00180 -0.02696 0.00000 -0.02696 1.91364 A7 1.83692 0.01307 0.05915 0.00000 0.05915 1.89607 A8 1.84193 0.00990 0.04956 0.00000 0.04956 1.89149 A9 1.82071 0.01728 0.07493 0.00000 0.07493 1.89565 A10 1.97373 -0.01016 -0.05222 0.00000 -0.05222 1.92151 A11 1.97751 -0.01160 -0.05412 0.00000 -0.05412 1.92339 A12 1.99268 -0.01123 -0.05786 0.00000 -0.05785 1.93483 A13 1.85999 0.01012 0.04578 0.00000 0.04578 1.90577 A14 1.85798 0.01048 0.04781 0.00000 0.04781 1.90580 A15 1.84731 0.01135 0.04843 0.00000 0.04843 1.89575 A16 1.97496 -0.00982 -0.05126 0.00000 -0.05126 1.92370 A17 1.95631 -0.00901 -0.04004 0.00000 -0.04004 1.91628 A18 1.95683 -0.00909 -0.04061 0.00000 -0.04060 1.91623 A19 1.83687 0.01305 0.05930 0.00000 0.05930 1.89617 A20 1.81844 0.01759 0.07669 0.00000 0.07669 1.89514 A21 1.84433 0.00935 0.04742 0.00000 0.04743 1.89176 A22 1.97783 -0.01162 -0.05394 0.00000 -0.05393 1.92390 A23 1.97205 -0.00994 -0.05085 0.00000 -0.05084 1.92121 A24 1.99397 -0.01123 -0.05921 0.00000 -0.05921 1.93476 A25 1.87438 -0.00990 -0.01808 0.00000 -0.01808 1.85630 A26 1.87627 -0.00984 -0.01881 0.00000 -0.01881 1.85746 A27 1.77174 0.03604 0.08044 0.00000 0.08044 1.85218 A28 1.96839 -0.00057 -0.05229 0.00000 -0.05229 1.91610 A29 1.98050 -0.00661 0.00468 0.00000 0.00468 1.98519 A30 1.97559 -0.00610 0.01052 0.00000 0.01052 1.98611 A31 1.92603 0.01021 0.00287 0.00000 0.00287 1.92890 D1 -1.03451 0.00124 0.02000 0.00000 0.02000 -1.01450 D2 1.05713 0.00057 0.01594 0.00000 0.01594 1.07307 D3 -3.12056 0.00057 0.01380 0.00000 0.01380 -3.10675 D4 -3.09620 -0.00120 -0.02359 0.00000 -0.02359 -3.11979 D5 -1.00456 -0.00187 -0.02765 0.00000 -0.02765 -1.03221 D6 1.10094 -0.00187 -0.02980 0.00000 -0.02979 1.07115 D7 1.04146 0.00112 0.02175 0.00000 0.02175 1.06321 D8 3.13309 0.00045 0.01769 0.00000 0.01769 -3.13240 D9 -1.04459 0.00045 0.01555 0.00000 0.01555 -1.02904 D10 1.05145 -0.00083 -0.01543 0.00000 -0.01543 1.03602 D11 -3.11912 -0.00149 -0.02359 0.00000 -0.02359 3.14048 D12 -1.03403 -0.00114 -0.01934 0.00000 -0.01933 -1.05336 D13 3.12257 0.00163 0.01604 0.00000 0.01604 3.13861 D14 -1.04801 0.00098 0.00789 0.00000 0.00789 -1.04012 D15 1.03708 0.00133 0.01214 0.00000 0.01214 1.04922 D16 -1.05101 0.00014 -0.00274 0.00000 -0.00274 -1.05375 D17 1.06160 -0.00051 -0.01089 0.00000 -0.01089 1.05071 D18 -3.13649 -0.00017 -0.00664 0.00000 -0.00664 3.14005 D19 3.09753 0.00102 0.01655 0.00000 0.01655 3.11407 D20 -1.10031 0.00174 0.02382 0.00000 0.02382 -1.07649 D21 1.00669 0.00168 0.01996 0.00000 0.01996 1.02665 D22 1.03606 -0.00127 -0.02711 0.00000 -0.02710 1.00895 D23 3.12141 -0.00055 -0.01983 0.00000 -0.01983 3.10157 D24 -1.05478 -0.00062 -0.02369 0.00000 -0.02369 -1.07847 D25 -1.04356 -0.00097 -0.02583 0.00000 -0.02583 -1.06939 D26 1.04179 -0.00025 -0.01855 0.00000 -0.01856 1.02324 D27 -3.13440 -0.00031 -0.02241 0.00000 -0.02241 3.12638 D28 -1.02049 -0.00611 -0.05386 0.00000 -0.05386 -1.07435 D29 3.14008 0.00567 0.02638 0.00000 0.02638 -3.11672 D30 1.06218 -0.00053 -0.01696 0.00000 -0.01696 1.04522 D31 1.05581 -0.00577 -0.03847 0.00000 -0.03847 1.01734 D32 -1.06680 0.00601 0.04176 0.00000 0.04176 -1.02504 D33 3.13848 -0.00019 -0.00158 0.00000 -0.00158 3.13690 D34 3.13597 -0.00547 -0.02618 0.00000 -0.02618 3.10979 D35 1.01336 0.00631 0.05406 0.00000 0.05406 1.06742 D36 -1.06455 0.00011 0.01072 0.00000 0.01072 -1.05383 D37 3.08405 0.00013 0.01517 0.00000 0.01517 3.09922 D38 -1.19372 0.00639 0.04442 0.00000 0.04442 -1.14929 D39 1.07851 -0.00623 -0.01589 0.00000 -0.01589 1.06262 Item Value Threshold Converged? Maximum Force 0.077750 0.000002 NO RMS Force 0.012673 0.000001 NO Maximum Displacement 0.224893 0.000006 NO RMS Displacement 0.068828 0.000004 NO Predicted change in Energy=-8.606886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422526 -1.488342 -0.003896 2 6 0 0.084267 -0.774231 1.228834 3 1 0 -0.309397 0.242778 1.229011 4 1 0 -0.269578 -1.312870 2.107753 5 1 0 1.171388 -0.756213 1.197306 6 6 0 -1.928386 -1.485537 -0.011433 7 1 0 -2.285007 -0.455006 -0.004729 8 1 0 -2.283429 -2.001461 -0.904236 9 1 0 -2.281782 -2.004206 0.879617 10 6 0 0.086778 -2.911808 -0.008824 11 1 0 -0.309731 -3.420891 -0.888014 12 1 0 1.173732 -2.890947 -0.044514 13 1 0 -0.262232 -3.405005 0.898253 14 6 0 0.067118 -0.765681 -1.249816 15 1 0 -0.358358 0.245366 -1.208087 16 1 0 -0.349576 -1.308992 -2.107644 17 8 0 1.451998 -0.791386 -1.190534 18 1 0 1.832854 -0.378406 -1.978210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512090 0.000000 3 H 2.128294 1.090541 0.000000 4 H 2.124440 1.089879 1.787124 0.000000 5 H 2.125902 1.087727 1.786536 1.793087 0.000000 6 C 1.505881 2.468804 2.673369 2.696740 3.406106 7 H 2.129934 2.690175 2.431471 3.043101 3.671823 8 H 2.129992 3.414977 3.672078 3.688066 4.231180 9 H 2.122156 2.689420 3.010202 2.456670 3.685484 10 C 1.511843 2.470028 3.411833 2.676469 2.697724 11 H 2.128176 3.411904 4.231343 3.663330 3.693613 12 H 2.125321 2.699784 3.693477 3.034094 2.469658 13 H 2.124421 2.674008 3.663052 2.416604 3.026681 14 C 1.521285 2.478724 2.702469 3.418486 2.684755 15 H 2.111856 2.678447 2.437591 3.664802 3.021457 16 H 2.112639 3.406798 3.680064 4.216157 3.679890 17 O 2.325446 2.779267 3.166419 3.756922 2.404529 18 H 3.196344 3.674149 3.906582 4.689194 3.265606 6 7 8 9 10 6 C 0.000000 7 H 1.090513 0.000000 8 H 1.090564 1.789033 0.000000 9 H 1.089897 1.783844 1.783856 0.000000 10 C 2.468834 3.414858 2.692281 2.687591 0.000000 11 H 2.670961 3.671292 2.431158 3.003415 1.090578 12 H 3.405790 4.230634 3.671821 3.685228 1.087740 13 H 2.699621 3.689104 3.050269 2.457879 1.089880 14 C 2.456384 2.679412 2.677993 3.403786 2.479175 15 H 2.625451 2.377092 2.974299 3.621967 3.406483 16 H 2.630192 2.982857 2.380649 3.624979 2.676653 17 O 3.646796 3.935034 3.936961 4.438195 2.785041 18 H 4.386443 4.566976 4.553187 5.266938 3.653134 11 12 13 14 15 11 H 0.000000 12 H 1.786895 0.000000 13 H 1.786969 1.793059 0.000000 14 C 2.706114 2.682182 3.418875 0.000000 15 H 3.680523 3.679356 4.215580 1.097719 0.000000 16 H 2.439098 3.013229 3.665558 1.097584 1.795915 17 O 3.179544 2.408100 3.759338 1.386387 2.086277 18 H 3.877616 3.238284 4.671587 1.948940 2.404910 16 17 18 16 H 0.000000 17 O 2.086786 0.000000 18 H 2.376077 0.967490 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): 4.5747812 2.7359776 2.7256096 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 286.0345117165 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000047 -0.000021 0.000041 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.020314 0.008575 -0.017163 Rot= 1.000000 0.000170 0.000548 0.000420 Ang= 0.08 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393219030 A.U. after 6 cycles NFock= 6 Conv=0.39D-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 0.000175282 -0.000008727 -0.000052180 2 6 -0.000014038 0.000168651 0.000124837 3 1 0.000013154 -0.000005942 0.000058035 4 1 0.000015817 0.000010880 -0.000058627 5 1 -0.000028835 0.000001531 -0.000031815 6 6 -0.000256751 0.000036187 -0.000067833 7 1 0.000045665 -0.000010131 -0.000006437 8 1 0.000052576 0.000009187 0.000019709 9 1 0.000084519 0.000012665 -0.000009400 10 6 -0.000007129 -0.000204294 -0.000076658 11 1 0.000029556 -0.000036625 0.000044380 12 1 -0.000038685 0.000016705 -0.000013770 13 1 0.000013575 0.000046273 -0.000048115 14 6 -0.000265214 0.000029619 -0.000047221 15 1 0.000044465 -0.000013056 0.000056231 16 1 0.000051198 -0.000024587 0.000048975 17 8 0.000137348 0.000013298 0.000065981 18 1 -0.000052503 -0.000041634 -0.000006092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265214 RMS 0.000079631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167070 RMS 0.000045617 Search for a local minimum. Step number 21 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 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00015 0.00177 0.00493 0.00766 0.00769 Eigenvalues --- 0.04527 0.05274 0.05548 0.05822 0.05922 Eigenvalues --- 0.06137 0.06188 0.06213 0.06245 0.06273 Eigenvalues --- 0.06301 0.09670 0.13319 0.13924 0.14526 Eigenvalues --- 0.14904 0.15379 0.15949 0.15999 0.16000 Eigenvalues --- 0.16002 0.16018 0.16117 0.17098 0.20624 Eigenvalues --- 0.22946 0.30101 0.31852 0.33237 0.34383 Eigenvalues --- 0.35733 0.36306 0.37184 0.37227 0.37230 Eigenvalues --- 0.37230 0.37236 0.37248 0.37492 0.37659 Eigenvalues --- 0.40221 0.46980 0.56742 RFO step: Lambda=-1.51061351D-04 EMin=-1.48209268D-04 I= 1 Eig= -1.48D-04 Dot1= 6.53D-06 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.53D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 7.37D-07. Quartic linear search produced a step of -0.00479. Iteration 1 RMS(Cart)= 0.02569822 RMS(Int)= 0.00248302 Iteration 2 RMS(Cart)= 0.00257990 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85744 0.00015 0.00000 -0.00081 -0.00081 2.85662 R2 2.84570 0.00007 0.00000 -0.00193 -0.00193 2.84378 R3 2.85697 0.00017 0.00000 -0.00271 -0.00271 2.85426 R4 2.87481 -0.00014 0.00000 0.00105 0.00105 2.87586 R5 2.06082 -0.00001 0.00000 0.00046 0.00046 2.06128 R6 2.05957 -0.00006 0.00000 0.00101 0.00101 2.06059 R7 2.05551 -0.00003 0.00000 0.00060 0.00060 2.05611 R8 2.06077 -0.00002 0.00000 0.00058 0.00058 2.06135 R9 2.06087 -0.00004 0.00000 0.00085 0.00085 2.06172 R10 2.05961 -0.00004 0.00000 0.00075 0.00075 2.06036 R11 2.06089 -0.00003 0.00000 0.00077 0.00077 2.06167 R12 2.05553 -0.00004 0.00000 0.00057 0.00057 2.05610 R13 2.05958 -0.00007 0.00000 0.00106 0.00106 2.06063 R14 2.07439 -0.00003 0.00000 0.00097 0.00097 2.07536 R15 2.07413 -0.00005 0.00000 -0.00012 -0.00012 2.07401 R16 2.61989 0.00009 0.00000 -0.00174 -0.00174 2.61815 R17 1.82829 -0.00003 0.00000 0.00034 0.00034 1.82864 A1 1.91597 -0.00001 0.00000 -0.00027 -0.00027 1.91570 A2 1.91178 0.00004 0.00000 -0.00177 -0.00177 1.91001 A3 1.91289 -0.00001 0.00000 -0.00145 -0.00145 1.91145 A4 1.91623 -0.00001 0.00000 0.00071 0.00071 1.91695 A5 1.89323 -0.00001 0.00000 0.00091 0.00090 1.89413 A6 1.91364 -0.00001 0.00000 0.00190 0.00190 1.91554 A7 1.89607 0.00010 0.00000 -0.00153 -0.00153 1.89454 A8 1.89149 -0.00004 0.00000 0.00025 0.00025 1.89175 A9 1.89565 -0.00005 0.00000 0.00304 0.00304 1.89869 A10 1.92151 -0.00002 0.00000 0.00043 0.00043 1.92193 A11 1.92339 -0.00001 0.00000 -0.00158 -0.00158 1.92181 A12 1.93483 0.00003 0.00000 -0.00056 -0.00056 1.93427 A13 1.90577 -0.00003 0.00000 0.00137 0.00137 1.90714 A14 1.90580 -0.00004 0.00000 0.00131 0.00131 1.90711 A15 1.89575 -0.00010 0.00000 0.00266 0.00265 1.89840 A16 1.92370 0.00004 0.00000 -0.00175 -0.00176 1.92195 A17 1.91628 0.00006 0.00000 -0.00166 -0.00166 1.91462 A18 1.91623 0.00006 0.00000 -0.00183 -0.00183 1.91440 A19 1.89617 0.00010 0.00000 -0.00111 -0.00111 1.89506 A20 1.89514 -0.00004 0.00000 0.00090 0.00091 1.89604 A21 1.89176 -0.00004 0.00000 0.00129 0.00129 1.89305 A22 1.92390 -0.00002 0.00000 0.00026 0.00026 1.92416 A23 1.92121 -0.00002 0.00000 -0.00074 -0.00074 1.92047 A24 1.93476 0.00002 0.00000 -0.00058 -0.00058 1.93418 A25 1.85630 0.00001 0.00000 -0.00263 -0.00263 1.85367 A26 1.85746 -0.00001 0.00000 0.00215 0.00214 1.85960 A27 1.85218 -0.00005 0.00000 -0.00044 -0.00045 1.85173 A28 1.91610 0.00004 0.00000 -0.00406 -0.00406 1.91204 A29 1.98519 0.00001 0.00000 0.00058 0.00058 1.98576 A30 1.98611 0.00001 0.00000 0.00423 0.00422 1.99033 A31 1.92890 -0.00008 0.00000 0.00215 0.00215 1.93105 D1 -1.01450 0.00002 0.00000 -0.01776 -0.01776 -1.03227 D2 1.07307 0.00003 0.00000 -0.01798 -0.01798 1.05509 D3 -3.10675 0.00001 0.00000 -0.01673 -0.01673 -3.12349 D4 -3.11979 0.00001 0.00000 -0.01736 -0.01736 -3.13715 D5 -1.03221 0.00002 0.00000 -0.01758 -0.01758 -1.04980 D6 1.07115 0.00000 0.00000 -0.01633 -0.01633 1.05481 D7 1.06321 0.00000 0.00000 -0.01770 -0.01770 1.04551 D8 -3.13240 0.00001 0.00000 -0.01792 -0.01792 3.13286 D9 -1.02904 -0.00001 0.00000 -0.01667 -0.01667 -1.04571 D10 1.03602 -0.00003 0.00000 -0.00394 -0.00394 1.03208 D11 3.14048 -0.00002 0.00000 -0.00445 -0.00445 3.13603 D12 -1.05336 -0.00002 0.00000 -0.00431 -0.00431 -1.05768 D13 3.13861 0.00002 0.00000 -0.00585 -0.00585 3.13276 D14 -1.04012 0.00003 0.00000 -0.00635 -0.00635 -1.04648 D15 1.04922 0.00002 0.00000 -0.00622 -0.00622 1.04300 D16 -1.05375 0.00000 0.00000 -0.00257 -0.00257 -1.05631 D17 1.05071 0.00001 0.00000 -0.00307 -0.00307 1.04764 D18 3.14005 0.00001 0.00000 -0.00294 -0.00294 3.13712 D19 3.11407 0.00000 0.00000 -0.00053 -0.00053 3.11354 D20 -1.07649 0.00000 0.00000 -0.00034 -0.00034 -1.07683 D21 1.02665 -0.00001 0.00000 0.00025 0.00025 1.02690 D22 1.00895 -0.00002 0.00000 0.00047 0.00047 1.00942 D23 3.10157 -0.00001 0.00000 0.00066 0.00066 3.10223 D24 -1.07847 -0.00002 0.00000 0.00125 0.00125 -1.07722 D25 -1.06939 0.00000 0.00000 -0.00224 -0.00224 -1.07162 D26 1.02324 0.00001 0.00000 -0.00204 -0.00204 1.02119 D27 3.12638 -0.00001 0.00000 -0.00145 -0.00146 3.12492 D28 -1.07435 0.00004 0.00000 -0.01565 -0.01565 -1.09000 D29 -3.11672 0.00000 0.00000 -0.01076 -0.01076 -3.12748 D30 1.04522 0.00003 0.00000 -0.01657 -0.01657 1.02865 D31 1.01734 0.00002 0.00000 -0.01629 -0.01629 1.00105 D32 -1.02504 -0.00003 0.00000 -0.01140 -0.01140 -1.03643 D33 3.13690 0.00000 0.00000 -0.01721 -0.01721 3.11970 D34 3.10979 0.00000 0.00000 -0.01375 -0.01375 3.09604 D35 1.06742 -0.00004 0.00000 -0.00886 -0.00886 1.05856 D36 -1.05383 -0.00001 0.00000 -0.01467 -0.01467 -1.06850 D37 3.09922 -0.00003 0.00000 -0.17495 -0.17495 2.92427 D38 -1.14929 -0.00005 0.00000 -0.17813 -0.17813 -1.32742 D39 1.06262 0.00002 0.00000 -0.17959 -0.17960 0.88303 Item Value Threshold Converged? Maximum Force 0.000167 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.184846 0.000006 NO RMS Displacement 0.025685 0.000004 NO Predicted change in Energy=-1.389524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422512 -1.484025 -0.002921 2 6 0 0.080658 -0.774963 1.233673 3 1 0 -0.303845 0.245794 1.229008 4 1 0 -0.286155 -1.309927 2.110183 5 1 0 1.168475 -0.765084 1.213724 6 6 0 -1.927351 -1.488005 -0.010294 7 1 0 -2.290172 -0.459429 0.006504 8 1 0 -2.281660 -1.996315 -0.908292 9 1 0 -2.281128 -2.017021 0.874988 10 6 0 0.093751 -2.903425 -0.013476 11 1 0 -0.300530 -3.410161 -0.895527 12 1 0 1.180925 -2.877704 -0.048510 13 1 0 -0.253155 -3.403823 0.891133 14 6 0 0.065167 -0.750134 -1.243715 15 1 0 -0.379692 0.253064 -1.201166 16 1 0 -0.337895 -1.294328 -2.107392 17 8 0 1.448756 -0.751129 -1.171634 18 1 0 1.834495 -0.476223 -2.015448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511659 0.000000 3 H 2.126971 1.090784 0.000000 4 H 2.124644 1.090416 1.788029 0.000000 5 H 2.127990 1.088045 1.786010 1.793444 0.000000 6 C 1.504862 2.467384 2.679124 2.687315 3.406607 7 H 2.130267 2.688185 2.436668 3.027358 3.676009 8 H 2.130391 3.414712 3.675168 3.682983 4.233475 9 H 2.123502 2.692469 3.025774 2.450634 3.685356 10 C 1.510409 2.466962 3.408728 2.682069 2.689527 11 H 2.126411 3.409261 4.228436 3.666808 3.688272 12 H 2.124954 2.697424 3.686846 3.044701 2.461006 13 H 2.124532 2.672015 3.665573 2.423133 3.014637 14 C 1.521840 2.477560 2.691171 3.418395 2.693792 15 H 2.110711 2.682760 2.431369 3.662884 3.043869 16 H 2.114696 3.406998 3.674874 4.217921 3.684977 17 O 2.324795 2.767266 3.135052 3.753997 2.401809 18 H 3.187477 3.704319 3.952253 4.713072 3.309770 6 7 8 9 10 6 C 0.000000 7 H 1.090821 0.000000 8 H 1.091015 1.788559 0.000000 9 H 1.090294 1.783379 1.783401 0.000000 10 C 2.467443 3.414177 2.695575 2.686099 0.000000 11 H 2.669244 3.671397 2.433927 2.999722 1.090987 12 H 3.405011 4.230791 3.674992 3.685028 1.088043 13 H 2.699233 3.688016 3.055134 2.456858 1.090439 14 C 2.456809 2.682383 2.678259 3.405731 2.480115 15 H 2.616246 2.369820 2.960229 3.616512 3.405610 16 H 2.638503 2.996164 2.389319 3.632221 2.675817 17 O 3.645517 3.930990 3.941553 4.438827 2.794593 18 H 4.381304 4.593631 4.525395 5.259946 3.595747 11 12 13 14 15 11 H 0.000000 12 H 1.787640 0.000000 13 H 1.787299 1.793408 0.000000 14 C 2.707530 2.683279 3.420668 0.000000 15 H 3.676806 3.683185 4.215038 1.098233 0.000000 16 H 2.438598 3.008802 3.667192 1.097518 1.793715 17 O 3.194791 2.419807 3.766735 1.385466 2.086264 18 H 3.797440 3.172241 4.623563 1.949646 2.469319 16 17 18 16 H 0.000000 17 O 2.088739 0.000000 18 H 2.323150 0.967672 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): 4.5782473 2.7385005 2.7268957 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 286.1012556944 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= 4.63D-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= -0.013589 0.014481 0.018567 Rot= 0.999994 -0.002267 0.000794 -0.002430 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.393237397 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.000160177 -0.000358551 0.000339921 2 6 -0.000151911 0.000793563 0.000664731 3 1 0.000064484 -0.000138446 0.000261521 4 1 0.000136971 0.000128615 -0.000369753 5 1 -0.000251693 -0.000071440 -0.000219595 6 6 -0.001297060 0.000087758 -0.000191658 7 1 0.000274719 -0.000121863 -0.000017513 8 1 0.000301631 0.000077400 0.000156209 9 1 0.000411666 0.000107746 -0.000132849 10 6 -0.000112652 -0.000986652 -0.000356407 11 1 0.000137984 -0.000112984 0.000289854 12 1 -0.000274515 0.000151922 -0.000019197 13 1 0.000138721 0.000258661 -0.000334559 14 6 -0.000861019 0.000026579 -0.000173477 15 1 0.000494105 -0.000033778 0.000293020 16 1 0.000443603 -0.000130757 0.000220350 17 8 0.000595223 0.000592483 -0.000636245 18 1 -0.000210434 -0.000270257 0.000225647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297060 RMS 0.000386159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014918 RMS 0.000245418 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 22 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- -0.37693 -0.00027 0.00158 0.00472 0.00766 Eigenvalues --- 0.00770 0.03459 0.05249 0.05323 0.05828 Eigenvalues --- 0.05946 0.06152 0.06168 0.06206 0.06247 Eigenvalues --- 0.06264 0.06346 0.10614 0.13081 0.13351 Eigenvalues --- 0.14486 0.14686 0.15187 0.15899 0.15967 Eigenvalues --- 0.15999 0.16000 0.16002 0.16240 0.16491 Eigenvalues --- 0.19854 0.26556 0.28761 0.31853 0.32362 Eigenvalues --- 0.33861 0.35734 0.37014 0.37213 0.37226 Eigenvalues --- 0.37230 0.37230 0.37237 0.37425 0.37520 Eigenvalues --- 0.37615 0.48754 0.55554 Use linear search instead of GDIIS. RFO step: Lambda=-3.76943014D-01 EMin=-3.76932935D-01 I= 1 Eig= -3.77D-01 Dot1= 6.15D-04 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F I= 2 Eig= -2.70D-04 Dot1= -1.68D-05 I= 2 Stepn= -1.58D-01 RXN= 3.53D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.31D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.53D-01 in eigenvector direction(s). Step.Grad= -1.29D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06072163 RMS(Int)= 0.00249949 Iteration 2 RMS(Cart)= 0.00261437 RMS(Int)= 0.00077023 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00077020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85662 0.00054 0.00000 0.04549 0.04549 2.90211 R2 2.84378 0.00031 0.00000 -0.00149 -0.00149 2.84229 R3 2.85426 0.00061 0.00000 0.04899 0.04899 2.90325 R4 2.87586 0.00029 0.00000 0.05001 0.05001 2.92587 R5 2.06128 -0.00015 0.00000 -0.05635 -0.05635 2.00493 R6 2.06059 -0.00041 0.00000 -0.07572 -0.07572 1.98487 R7 2.05611 -0.00025 0.00000 -0.06203 -0.06203 1.99407 R8 2.06135 -0.00021 0.00000 -0.06044 -0.06044 2.00092 R9 2.06172 -0.00026 0.00000 -0.06485 -0.06485 1.99687 R10 2.06036 -0.00029 0.00000 -0.06629 -0.06629 1.99407 R11 2.06167 -0.00023 0.00000 -0.06261 -0.06261 1.99906 R12 2.05610 -0.00027 0.00000 -0.06465 -0.06465 1.99145 R13 2.06063 -0.00044 0.00000 -0.07868 -0.07868 1.98196 R14 2.07536 -0.00022 0.00000 0.02062 0.02062 2.09598 R15 2.07401 -0.00027 0.00000 0.01536 0.01536 2.08937 R16 2.61815 0.00036 0.00000 -0.01690 -0.01690 2.60125 R17 1.82864 -0.00036 0.00000 -0.04181 -0.04181 1.78683 A1 1.91570 -0.00007 0.00000 -0.00817 -0.00821 1.90748 A2 1.91001 0.00022 0.00000 0.02502 0.02505 1.93506 A3 1.91145 -0.00007 0.00000 -0.00556 -0.00565 1.90579 A4 1.91695 -0.00005 0.00000 -0.00477 -0.00476 1.91219 A5 1.89413 0.00003 0.00000 -0.00509 -0.00515 1.88898 A6 1.91554 -0.00006 0.00000 -0.00178 -0.00182 1.91372 A7 1.89454 0.00044 0.00000 0.04844 0.04856 1.94310 A8 1.89175 -0.00012 0.00000 -0.00416 -0.00433 1.88741 A9 1.89869 -0.00039 0.00000 -0.03164 -0.03154 1.86715 A10 1.92193 -0.00010 0.00000 -0.01727 -0.01740 1.90453 A11 1.92181 0.00002 0.00000 -0.00474 -0.00436 1.91745 A12 1.93427 0.00016 0.00000 0.01013 0.00991 1.94418 A13 1.90714 -0.00020 0.00000 -0.02288 -0.02344 1.88370 A14 1.90711 -0.00021 0.00000 -0.02445 -0.02502 1.88209 A15 1.89840 -0.00041 0.00000 -0.05812 -0.05901 1.83939 A16 1.92195 0.00023 0.00000 0.02867 0.02838 1.95032 A17 1.91462 0.00028 0.00000 0.03701 0.03604 1.95066 A18 1.91440 0.00029 0.00000 0.03819 0.03718 1.95158 A19 1.89506 0.00042 0.00000 0.04742 0.04747 1.94253 A20 1.89604 -0.00029 0.00000 -0.02329 -0.02323 1.87281 A21 1.89305 -0.00011 0.00000 -0.00356 -0.00368 1.88937 A22 1.92416 -0.00003 0.00000 -0.00821 -0.00797 1.91619 A23 1.92047 -0.00011 0.00000 -0.01761 -0.01774 1.90273 A24 1.93418 0.00011 0.00000 0.00625 0.00611 1.94030 A25 1.85367 -0.00017 0.00000 0.00735 0.00864 1.86231 A26 1.85960 -0.00029 0.00000 -0.00223 -0.00097 1.85863 A27 1.85173 0.00101 0.00000 0.11630 0.11669 1.96843 A28 1.91204 0.00037 0.00000 0.02615 0.02389 1.93593 A29 1.98576 -0.00047 0.00000 -0.07034 -0.07258 1.91318 A30 1.99033 -0.00042 0.00000 -0.06420 -0.06606 1.92427 A31 1.93105 -0.00014 0.00000 -0.00696 -0.00696 1.92410 D1 -1.03227 0.00008 0.00000 0.00067 0.00051 -1.03175 D2 1.05509 0.00013 0.00000 0.00530 0.00525 1.06034 D3 -3.12349 0.00002 0.00000 -0.00351 -0.00336 -3.12685 D4 -3.13715 0.00004 0.00000 -0.00403 -0.00416 -3.14131 D5 -1.04980 0.00009 0.00000 0.00059 0.00058 -1.04922 D6 1.05481 -0.00001 0.00000 -0.00821 -0.00804 1.04678 D7 1.04551 0.00002 0.00000 -0.01387 -0.01400 1.03151 D8 3.13286 0.00008 0.00000 -0.00924 -0.00926 3.12361 D9 -1.04571 -0.00003 0.00000 -0.01805 -0.01787 -1.06358 D10 1.03208 -0.00011 0.00000 -0.01902 -0.01882 1.01326 D11 3.13603 -0.00008 0.00000 -0.01293 -0.01312 3.12291 D12 -1.05768 -0.00009 0.00000 -0.01572 -0.01570 -1.07338 D13 3.13276 0.00009 0.00000 0.00374 0.00393 3.13669 D14 -1.04648 0.00012 0.00000 0.00984 0.00962 -1.03685 D15 1.04300 0.00011 0.00000 0.00704 0.00705 1.05005 D16 -1.05631 0.00000 0.00000 -0.00437 -0.00418 -1.06049 D17 1.04764 0.00003 0.00000 0.00173 0.00152 1.04916 D18 3.13712 0.00002 0.00000 -0.00106 -0.00105 3.13606 D19 3.11354 -0.00003 0.00000 -0.00699 -0.00690 3.10664 D20 -1.07683 0.00002 0.00000 -0.00281 -0.00293 -1.07976 D21 1.02690 -0.00008 0.00000 -0.01103 -0.01104 1.01586 D22 1.00942 -0.00004 0.00000 -0.00964 -0.00955 0.99987 D23 3.10223 0.00000 0.00000 -0.00547 -0.00558 3.09665 D24 -1.07722 -0.00010 0.00000 -0.01368 -0.01369 -1.09091 D25 -1.07162 -0.00001 0.00000 0.00062 0.00074 -1.07088 D26 1.02119 0.00004 0.00000 0.00479 0.00471 1.02591 D27 3.12492 -0.00006 0.00000 -0.00342 -0.00339 3.12153 D28 -1.09000 0.00022 0.00000 0.02515 0.02448 -1.06552 D29 -3.12748 0.00001 0.00000 -0.00729 -0.00679 -3.13427 D30 1.02865 0.00011 0.00000 0.00729 0.00741 1.03606 D31 1.00105 0.00010 0.00000 0.00891 0.00825 1.00930 D32 -1.03643 -0.00011 0.00000 -0.02353 -0.02302 -1.05945 D33 3.11970 -0.00001 0.00000 -0.00896 -0.00882 3.11088 D34 3.09604 0.00003 0.00000 -0.00106 -0.00169 3.09435 D35 1.05856 -0.00018 0.00000 -0.03350 -0.03296 1.02559 D36 -1.06850 -0.00008 0.00000 -0.01892 -0.01876 -1.08726 D37 2.92427 -0.00014 0.00000 -0.09827 -0.09802 2.82624 D38 -1.32742 0.00004 0.00000 -0.05349 -0.05736 -1.38478 D39 0.88303 -0.00021 0.00000 -0.13545 -0.13183 0.75120 Item Value Threshold Converged? Maximum Force 0.001015 0.000002 NO RMS Force 0.000245 0.000001 NO Maximum Displacement 0.253077 0.000006 NO RMS Displacement 0.059838 0.000004 NO Predicted change in Energy=-1.933308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.428165 -1.494597 0.018639 2 6 0 0.053431 -0.764768 1.281129 3 1 0 -0.291691 0.238269 1.302406 4 1 0 -0.322879 -1.275934 2.117985 5 1 0 1.108370 -0.780617 1.262720 6 6 0 -1.931756 -1.484361 -0.018139 7 1 0 -2.251405 -0.475112 0.001366 8 1 0 -2.237215 -1.974728 -0.902921 9 1 0 -2.236573 -2.008091 0.845731 10 6 0 0.076974 -2.945378 -0.001165 11 1 0 -0.279139 -3.464674 -0.851212 12 1 0 1.130062 -2.910395 -0.019694 13 1 0 -0.270881 -3.426170 0.863606 14 6 0 0.092065 -0.745080 -1.232293 15 1 0 -0.339585 0.275930 -1.194594 16 1 0 -0.284924 -1.300906 -2.110582 17 8 0 1.465654 -0.664915 -1.272772 18 1 0 1.755793 -0.461312 -2.149371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.535729 0.000000 3 H 2.160904 1.060965 0.000000 4 H 2.113327 1.050346 1.720161 0.000000 5 H 2.102009 1.055218 1.732015 1.739336 0.000000 6 C 1.504076 2.479290 2.720497 2.682341 3.373161 7 H 2.088984 2.652162 2.458067 2.973315 3.601726 8 H 2.086256 3.388383 3.680474 3.644019 4.160389 9 H 2.053800 2.641882 3.006202 2.411827 3.587368 10 C 1.536334 2.529801 3.459887 2.727219 2.710603 11 H 2.158716 3.456439 4.283691 3.688987 3.687553 12 H 2.105712 2.730382 3.699110 3.058132 2.486163 13 H 2.114163 2.713405 3.690677 2.489917 3.010079 14 C 1.548304 2.513796 2.745713 3.417360 2.694295 15 H 2.148149 2.714170 2.497743 3.658106 3.041587 16 H 2.142806 3.450454 3.744008 4.228812 3.686615 17 O 2.437758 2.920061 3.245850 3.881936 2.563154 18 H 3.246169 3.841673 4.073864 4.816099 3.487617 6 7 8 9 10 6 C 0.000000 7 H 1.058839 0.000000 8 H 1.056696 1.751225 0.000000 9 H 1.055214 1.750199 1.748970 0.000000 10 C 2.483920 3.394639 2.666607 2.635951 0.000000 11 H 2.710497 3.681604 2.461031 2.972002 1.057858 12 H 3.377618 4.167177 3.604735 3.591287 1.053832 13 H 2.703073 3.657141 3.015588 2.423884 1.048806 14 C 2.473168 2.662076 2.654442 3.366888 2.521352 15 H 2.649091 2.376856 2.958299 3.602532 3.460436 16 H 2.669089 3.001552 2.392472 3.612317 2.699055 17 O 3.713219 3.933953 3.945078 4.471986 2.957351 18 H 4.380274 4.547911 4.448390 5.225145 3.688333 11 12 13 14 15 11 H 0.000000 12 H 1.727569 0.000000 13 H 1.715270 1.734613 0.000000 14 C 2.771138 2.690060 3.422392 0.000000 15 H 3.756817 3.700394 4.236325 1.109145 0.000000 16 H 2.503585 2.994070 3.655509 1.105647 1.824399 17 O 3.325757 2.593261 3.899255 1.376522 2.037201 18 H 3.853095 3.305309 4.687837 1.920819 2.417794 16 17 18 16 H 0.000000 17 O 2.042286 0.000000 18 H 2.207022 0.945547 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): 4.4860029 2.6276949 2.6046138 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 283.8139987899 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= 4.58D-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= -0.014689 0.016350 -0.006050 Rot= 0.999992 -0.000901 -0.002264 -0.003031 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -289.379553132 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0084 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 0.016396123 0.005204189 -0.007693928 2 6 -0.003041587 -0.015132110 -0.028327908 3 1 -0.009487525 0.019477977 -0.006007416 4 1 -0.009580307 -0.016406292 0.023237144 5 1 0.025348197 -0.000116270 0.001229732 6 6 0.028877268 0.001713596 -0.000503417 7 1 -0.010312719 0.020425464 0.000601557 8 1 -0.010863540 -0.011090591 -0.019270986 9 1 -0.013726550 -0.011670413 0.019122366 10 6 -0.004162169 0.033849695 -0.000143259 11 1 -0.010935443 -0.005794435 -0.021716062 12 1 0.026454433 0.000410649 0.000204319 13 1 -0.009519829 -0.012641015 0.027034676 14 6 -0.012141894 0.008105962 -0.014195025 15 1 -0.005213539 -0.009449879 0.002294577 16 1 -0.005470690 0.002834453 0.007008340 17 8 0.000445866 -0.012969769 0.038002722 18 1 0.006933904 0.003248791 -0.020877433 ------------------------------------------------------------------- Cartesian Forces: Max 0.038002722 RMS 0.015098298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032839132 RMS 0.010494537 Search for a local minimum. Step number 23 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 4 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 23 22 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97774. Iteration 1 RMS(Cart)= 0.05702719 RMS(Int)= 0.00208561 Iteration 2 RMS(Cart)= 0.00275391 RMS(Int)= 0.00001838 Iteration 3 RMS(Cart)= 0.00001064 RMS(Int)= 0.00001670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90211 -0.01288 -0.04447 0.00000 -0.04447 2.85763 R2 2.84229 0.00602 0.00145 0.00000 0.00145 2.84374 R3 2.90325 -0.01441 -0.04790 0.00000 -0.04790 2.85535 R4 2.92587 -0.01906 -0.04890 0.00000 -0.04890 2.87697 R5 2.00493 0.02138 0.05510 0.00000 0.05510 2.06003 R6 1.98487 0.02993 0.07403 0.00000 0.07403 2.05890 R7 1.99407 0.02532 0.06065 0.00000 0.06065 2.05473 R8 2.00092 0.02259 0.05909 0.00000 0.05909 2.06001 R9 1.99687 0.02442 0.06341 0.00000 0.06341 2.06028 R10 1.99407 0.02541 0.06482 0.00000 0.06482 2.05888 R11 1.99906 0.02398 0.06121 0.00000 0.06121 2.06027 R12 1.99145 0.02645 0.06321 0.00000 0.06321 2.05466 R13 1.98196 0.03124 0.07692 0.00000 0.07692 2.05888 R14 2.09598 -0.00659 -0.02016 0.00000 -0.02016 2.07582 R15 2.08937 -0.00513 -0.01502 0.00000 -0.01502 2.07435 R16 2.60125 0.00629 0.01653 0.00000 0.01653 2.61777 R17 1.78683 0.02218 0.04088 0.00000 0.04088 1.82770 A1 1.90748 0.00197 0.00803 0.00000 0.00803 1.91551 A2 1.93506 -0.00322 -0.02449 0.00000 -0.02449 1.91056 A3 1.90579 0.00031 0.00553 0.00000 0.00553 1.91132 A4 1.91219 0.00172 0.00465 0.00000 0.00465 1.91684 A5 1.88898 -0.00090 0.00504 0.00000 0.00504 1.89402 A6 1.91372 0.00018 0.00178 0.00000 0.00178 1.91550 A7 1.94310 -0.01034 -0.04748 0.00000 -0.04748 1.89562 A8 1.88741 -0.00012 0.00423 0.00000 0.00424 1.89165 A9 1.86715 0.00395 0.03084 0.00000 0.03084 1.89799 A10 1.90453 0.00476 0.01702 0.00000 0.01702 1.92155 A11 1.91745 0.00248 0.00426 0.00000 0.00425 1.92171 A12 1.94418 -0.00102 -0.00969 0.00000 -0.00969 1.93449 A13 1.88370 0.00332 0.02292 0.00000 0.02293 1.90663 A14 1.88209 0.00384 0.02446 0.00000 0.02448 1.90657 A15 1.83939 0.00856 0.05770 0.00000 0.05772 1.89711 A16 1.95032 -0.00377 -0.02774 0.00000 -0.02774 1.92258 A17 1.95066 -0.00514 -0.03524 0.00000 -0.03522 1.91544 A18 1.95158 -0.00532 -0.03636 0.00000 -0.03633 1.91525 A19 1.94253 -0.01013 -0.04641 0.00000 -0.04642 1.89611 A20 1.87281 0.00243 0.02271 0.00000 0.02271 1.89552 A21 1.88937 -0.00037 0.00360 0.00000 0.00361 1.89297 A22 1.91619 0.00320 0.00780 0.00000 0.00779 1.92398 A23 1.90273 0.00489 0.01735 0.00000 0.01735 1.92008 A24 1.94030 -0.00029 -0.00598 0.00000 -0.00597 1.93432 A25 1.86231 0.00151 -0.00844 0.00000 -0.00848 1.85383 A26 1.85863 0.00289 0.00095 0.00000 0.00092 1.85955 A27 1.96843 -0.03284 -0.11410 0.00000 -0.11411 1.85432 A28 1.93593 -0.00293 -0.02336 0.00000 -0.02331 1.91262 A29 1.91318 0.01554 0.07097 0.00000 0.07102 1.98420 A30 1.92427 0.01470 0.06459 0.00000 0.06464 1.98891 A31 1.92410 0.00009 0.00680 0.00000 0.00680 1.93090 D1 -1.03175 0.00048 -0.00050 0.00000 -0.00050 -1.03225 D2 1.06034 0.00004 -0.00514 0.00000 -0.00514 1.05520 D3 -3.12685 0.00096 0.00329 0.00000 0.00329 -3.12356 D4 -3.14131 -0.00089 0.00407 0.00000 0.00407 -3.13724 D5 -1.04922 -0.00133 -0.00057 0.00000 -0.00057 -1.04979 D6 1.04678 -0.00042 0.00786 0.00000 0.00785 1.05463 D7 1.03151 0.00072 0.01369 0.00000 0.01369 1.04520 D8 3.12361 0.00028 0.00905 0.00000 0.00905 3.13266 D9 -1.06358 0.00120 0.01748 0.00000 0.01747 -1.04611 D10 1.01326 0.00110 0.01840 0.00000 0.01840 1.03166 D11 3.12291 0.00067 0.01283 0.00000 0.01284 3.13574 D12 -1.07338 0.00091 0.01535 0.00000 0.01535 -1.05803 D13 3.13669 -0.00055 -0.00384 0.00000 -0.00384 3.13284 D14 -1.03685 -0.00097 -0.00941 0.00000 -0.00940 -1.04626 D15 1.05005 -0.00074 -0.00689 0.00000 -0.00689 1.04316 D16 -1.06049 0.00014 0.00408 0.00000 0.00408 -1.05641 D17 1.04916 -0.00029 -0.00149 0.00000 -0.00148 1.04768 D18 3.13606 -0.00006 0.00103 0.00000 0.00103 3.13709 D19 3.10664 0.00099 0.00675 0.00000 0.00675 3.11339 D20 -1.07976 0.00050 0.00287 0.00000 0.00287 -1.07689 D21 1.01586 0.00131 0.01079 0.00000 0.01079 1.02665 D22 0.99987 -0.00053 0.00934 0.00000 0.00934 1.00920 D23 3.09665 -0.00102 0.00545 0.00000 0.00546 3.10211 D24 -1.09091 -0.00021 0.01338 0.00000 0.01338 -1.07753 D25 -1.07088 -0.00057 -0.00073 0.00000 -0.00073 -1.07161 D26 1.02591 -0.00106 -0.00461 0.00000 -0.00461 1.02130 D27 3.12153 -0.00025 0.00332 0.00000 0.00332 3.12484 D28 -1.06552 -0.00250 -0.02393 0.00000 -0.02392 -1.08944 D29 -3.13427 -0.00132 0.00664 0.00000 0.00663 -3.12764 D30 1.03606 -0.00180 -0.00725 0.00000 -0.00725 1.02881 D31 1.00930 -0.00048 -0.00807 0.00000 -0.00805 1.00125 D32 -1.05945 0.00070 0.02251 0.00000 0.02250 -1.03696 D33 3.11088 0.00022 0.00862 0.00000 0.00862 3.11950 D34 3.09435 0.00117 0.00166 0.00000 0.00167 3.09601 D35 1.02559 0.00235 0.03223 0.00000 0.03222 1.05781 D36 -1.08726 0.00186 0.01835 0.00000 0.01834 -1.06892 D37 2.82624 -0.00061 0.09584 0.00000 0.09584 2.92208 D38 -1.38478 -0.00915 0.05608 0.00000 0.05616 -1.32862 D39 0.75120 0.00714 0.12890 0.00000 0.12882 0.88002 Item Value Threshold Converged? Maximum Force 0.032839 0.000002 NO RMS Force 0.010495 0.000001 NO Maximum Displacement 0.247104 0.000006 NO RMS Displacement 0.058490 0.000004 NO Predicted change in Energy=-8.467995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422652 -1.484261 -0.002434 2 6 0 0.080041 -0.774745 1.234748 3 1 0 -0.303563 0.245643 1.230664 4 1 0 -0.287005 -1.309177 2.110374 5 1 0 1.167133 -0.765453 1.214833 6 6 0 -1.927471 -1.487927 -0.010469 7 1 0 -2.289325 -0.459765 0.006383 8 1 0 -2.280682 -1.995833 -0.908199 9 1 0 -2.280160 -2.016839 0.874348 10 6 0 0.093367 -2.904362 -0.013185 11 1 0 -0.300042 -3.411399 -0.894541 12 1 0 1.179786 -2.878427 -0.047839 13 1 0 -0.253576 -3.404326 0.890531 14 6 0 0.065751 -0.750018 -1.243458 15 1 0 -0.378826 0.253573 -1.200985 16 1 0 -0.336741 -1.294498 -2.107452 17 8 0 1.449268 -0.749204 -1.173873 18 1 0 1.832829 -0.475820 -2.018609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512195 0.000000 3 H 2.127741 1.090120 0.000000 4 H 2.124386 1.089524 1.786513 0.000000 5 H 2.127403 1.087314 1.784801 1.792247 0.000000 6 C 1.504845 2.467650 2.680066 2.687202 3.405864 7 H 2.129351 2.687376 2.437153 3.026147 3.674358 8 H 2.129411 3.414131 3.675317 3.682123 4.231848 9 H 2.121962 2.691326 3.025347 2.449737 3.683168 10 C 1.510986 2.468357 3.409875 2.683059 2.689969 11 H 2.127145 3.410319 4.229712 3.667291 3.688237 12 H 2.124516 2.698137 3.687100 3.044981 2.461536 13 H 2.124294 2.672917 3.666124 2.424621 3.014505 14 C 1.522429 2.478371 2.692400 3.418375 2.693785 15 H 2.111519 2.683429 2.432826 3.662747 3.043778 16 H 2.115299 3.407954 3.676432 4.218145 3.684984 17 O 2.327373 2.770720 3.137505 3.756926 2.405365 18 H 3.188904 3.707553 3.955054 4.715579 3.313938 6 7 8 9 10 6 C 0.000000 7 H 1.090109 0.000000 8 H 1.090251 1.787747 0.000000 9 H 1.089513 1.782674 1.782671 0.000000 10 C 2.467810 3.413746 2.694919 2.684966 0.000000 11 H 2.670178 3.671655 2.434532 2.999105 1.090250 12 H 3.404399 4.229373 3.673423 3.682932 1.087281 13 H 2.699317 3.687334 3.054249 2.456099 1.089512 14 C 2.457174 2.681927 2.677723 3.404884 2.481034 15 H 2.616955 2.369936 2.960171 3.616193 3.406816 16 H 2.639162 2.996275 2.389349 3.631774 2.676305 17 O 3.647134 3.931140 3.941725 4.439678 2.798280 18 H 4.381420 4.592712 4.523762 5.259336 3.597953 11 12 13 14 15 11 H 0.000000 12 H 1.786297 0.000000 13 H 1.785690 1.792104 0.000000 14 C 2.708966 2.683412 3.420706 0.000000 15 H 3.678605 3.683536 4.215490 1.098476 0.000000 16 H 2.440035 3.008437 3.666905 1.097699 1.794430 17 O 3.197717 2.423667 3.769763 1.385267 2.085240 18 H 3.798722 3.175361 4.625184 1.949002 2.468186 16 17 18 16 H 0.000000 17 O 2.087760 0.000000 18 H 2.320595 0.967180 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): 4.5760476 2.7354083 2.7245861 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 286.0451375045 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000300 0.000362 -0.000114 Rot= 1.000000 -0.000021 -0.000046 -0.000066 Ang= -0.01 deg. B after Tr= 0.014265 -0.016064 0.006030 Rot= 0.999993 0.000879 0.002219 0.002965 Ang= 0.44 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393244387 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.000557512 -0.000223869 0.000140559 2 6 -0.000211468 0.000423712 0.000046990 3 1 -0.000146513 0.000247596 0.000113073 4 1 -0.000039229 -0.000204936 0.000103660 5 1 0.000278894 -0.000058579 -0.000195217 6 6 -0.000629737 0.000116654 -0.000201232 7 1 0.000042643 0.000287000 -0.000004705 8 1 0.000055535 -0.000147747 -0.000224339 9 1 0.000105974 -0.000121033 0.000246958 10 6 -0.000194177 -0.000235601 -0.000328854 11 1 -0.000101948 -0.000200457 -0.000154368 12 1 0.000276595 0.000156875 -0.000025742 13 1 -0.000040789 0.000004844 0.000212470 14 6 -0.001087259 0.000200353 -0.000468711 15 1 0.000376684 -0.000249674 0.000323347 16 1 0.000322484 -0.000051822 0.000369964 17 8 0.000460603 0.000217218 0.000229284 18 1 -0.000025802 -0.000160536 -0.000183137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087259 RMS 0.000284275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435804 RMS 0.000160732 Search for a local minimum. Step number 24 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 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 23 22 24 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02226 -0.00042 0.00178 0.00580 0.00766 Eigenvalues --- 0.00773 0.04957 0.05263 0.05548 0.05890 Eigenvalues --- 0.05978 0.06160 0.06177 0.06204 0.06241 Eigenvalues --- 0.06259 0.06469 0.11212 0.13353 0.14332 Eigenvalues --- 0.14504 0.14837 0.15495 0.15945 0.15971 Eigenvalues --- 0.15999 0.16000 0.16004 0.16394 0.17518 Eigenvalues --- 0.24138 0.27558 0.31806 0.32014 0.33221 Eigenvalues --- 0.35063 0.35735 0.36350 0.37135 0.37227 Eigenvalues --- 0.37230 0.37230 0.37234 0.37273 0.37538 Eigenvalues --- 0.37788 0.49050 0.55017 RFO step: Lambda=-2.23034264D-02 EMin=-2.22581358D-02 I= 1 Eig= -2.23D-02 Dot1= -3.17D-04 I= 1 Stepn= -3.15D-01 RXN= 3.15D-01 EDone=F I= 2 Eig= -4.16D-04 Dot1= -2.51D-05 I= 2 Stepn= -1.58D-01 RXN= 3.53D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 3.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.53D-01 in eigenvector direction(s). Step.Grad= 4.14D-05. Quartic linear search produced a step of -0.00439. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04133905 RMS(Int)= 0.00173629 Iteration 2 RMS(Cart)= 0.00174117 RMS(Int)= 0.00041193 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00041191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85763 0.00021 0.00000 0.04922 0.04922 2.90685 R2 2.84374 0.00043 0.00000 0.07292 0.07292 2.91667 R3 2.85535 0.00024 0.00000 0.05284 0.05284 2.90819 R4 2.87697 -0.00023 0.00000 -0.03555 -0.03556 2.84141 R5 2.06003 0.00028 0.00001 0.01716 0.01716 2.07719 R6 2.05890 0.00020 0.00001 -0.00126 -0.00126 2.05765 R7 2.05473 0.00028 0.00001 0.00862 0.00863 2.06335 R8 2.06001 0.00026 0.00001 0.01519 0.01519 2.07520 R9 2.06028 0.00024 0.00001 0.01065 0.01066 2.07094 R10 2.05888 0.00023 0.00001 0.00470 0.00471 2.06359 R11 2.06027 0.00026 0.00001 0.01082 0.01083 2.07110 R12 2.05466 0.00028 0.00001 0.00634 0.00635 2.06101 R13 2.05888 0.00019 0.00001 -0.00425 -0.00425 2.05463 R14 2.07582 -0.00037 0.00000 -0.05097 -0.05098 2.02484 R15 2.07435 -0.00038 0.00000 -0.05475 -0.05475 2.01960 R16 2.61777 0.00044 0.00000 0.04805 0.04806 2.66583 R17 1.82770 0.00010 0.00000 -0.00871 -0.00870 1.81900 A1 1.91551 -0.00002 0.00000 -0.00247 -0.00239 1.91312 A2 1.91056 0.00015 0.00000 -0.00112 -0.00127 1.90930 A3 1.91132 -0.00007 0.00000 -0.01315 -0.01325 1.89807 A4 1.91684 0.00000 0.00000 0.00003 0.00008 1.91692 A5 1.89402 0.00002 0.00000 0.02890 0.02895 1.92297 A6 1.91550 -0.00007 0.00000 -0.01209 -0.01223 1.90327 A7 1.89562 0.00019 0.00000 0.01653 0.01665 1.91227 A8 1.89165 -0.00012 0.00000 -0.03584 -0.03655 1.85510 A9 1.89799 -0.00030 0.00000 -0.06161 -0.06234 1.83564 A10 1.92155 0.00000 0.00000 0.02189 0.02204 1.94359 A11 1.92171 0.00008 0.00000 0.02624 0.02639 1.94809 A12 1.93449 0.00014 0.00000 0.03045 0.02856 1.96305 A13 1.90663 -0.00013 0.00000 -0.02482 -0.02516 1.88147 A14 1.90657 -0.00013 0.00000 -0.02573 -0.02607 1.88050 A15 1.89711 -0.00023 0.00001 -0.02185 -0.02212 1.87499 A16 1.92258 0.00014 0.00000 0.02057 0.02012 1.94271 A17 1.91544 0.00016 0.00000 0.02486 0.02456 1.94000 A18 1.91525 0.00017 0.00000 0.02591 0.02560 1.94085 A19 1.89611 0.00019 0.00000 0.01590 0.01604 1.91215 A20 1.89552 -0.00023 0.00000 -0.05190 -0.05251 1.84301 A21 1.89297 -0.00012 0.00000 -0.03576 -0.03635 1.85662 A22 1.92398 0.00005 0.00000 0.02200 0.02214 1.94612 A23 1.92008 0.00001 0.00000 0.02241 0.02256 1.94264 A24 1.93432 0.00011 0.00000 0.02523 0.02364 1.95796 A25 1.85383 -0.00008 0.00000 -0.05408 -0.05443 1.79940 A26 1.85955 -0.00016 0.00000 -0.06428 -0.06458 1.79497 A27 1.85432 0.00013 -0.00001 0.01345 0.01324 1.86755 A28 1.91262 0.00027 0.00000 0.11232 0.11126 2.02388 A29 1.98420 -0.00011 0.00001 -0.01637 -0.01694 1.96726 A30 1.98891 -0.00007 0.00001 -0.00459 -0.00520 1.98371 A31 1.93090 -0.00014 0.00000 -0.04307 -0.04307 1.88783 D1 -1.03225 0.00008 0.00000 -0.02882 -0.02881 -1.06106 D2 1.05520 0.00013 0.00000 -0.01369 -0.01428 1.04093 D3 -3.12356 0.00005 0.00000 -0.03422 -0.03362 3.12600 D4 -3.13724 0.00001 0.00000 -0.02662 -0.02663 3.11932 D5 -1.04979 0.00005 0.00000 -0.01149 -0.01209 -1.06188 D6 1.05463 -0.00003 0.00000 -0.03202 -0.03144 1.02319 D7 1.04520 0.00005 0.00000 -0.00297 -0.00297 1.04224 D8 3.13266 0.00009 0.00000 0.01215 0.01157 -3.13896 D9 -1.04611 0.00001 0.00000 -0.00837 -0.00778 -1.05389 D10 1.03166 -0.00008 0.00000 0.00652 0.00652 1.03818 D11 3.13574 -0.00007 0.00000 0.00077 0.00085 3.13660 D12 -1.05803 -0.00007 0.00000 0.00402 0.00406 -1.05396 D13 3.13284 0.00008 0.00000 0.00361 0.00351 3.13635 D14 -1.04626 0.00010 0.00000 -0.00214 -0.00216 -1.04842 D15 1.04316 0.00009 0.00000 0.00110 0.00105 1.04421 D16 -1.05641 0.00001 0.00000 0.00652 0.00649 -1.04992 D17 1.04768 0.00003 0.00000 0.00077 0.00082 1.04850 D18 3.13709 0.00002 0.00000 0.00401 0.00403 3.14112 D19 3.11339 0.00001 0.00000 0.02629 0.02630 3.13969 D20 -1.07689 0.00004 0.00000 0.03182 0.03133 -1.04556 D21 1.02665 -0.00004 0.00000 0.01085 0.01137 1.03802 D22 1.00920 -0.00005 0.00000 0.03002 0.02999 1.03920 D23 3.10211 -0.00002 0.00000 0.03554 0.03502 3.13713 D24 -1.07753 -0.00010 0.00000 0.01457 0.01506 -1.06247 D25 -1.07161 -0.00003 0.00000 0.00196 0.00197 -1.06964 D26 1.02130 0.00000 0.00000 0.00748 0.00699 1.02829 D27 3.12484 -0.00008 0.00000 -0.01349 -0.01297 3.11188 D28 -1.08944 0.00016 0.00000 0.02776 0.02794 -1.06150 D29 -3.12764 -0.00004 0.00000 -0.04451 -0.04451 3.11103 D30 1.02881 0.00006 0.00000 -0.01236 -0.01230 1.01651 D31 1.00125 0.00010 0.00000 0.03436 0.03446 1.03571 D32 -1.03696 -0.00010 0.00000 -0.03790 -0.03799 -1.07495 D33 3.11950 0.00000 0.00000 -0.00576 -0.00578 3.11371 D34 3.09601 0.00007 0.00000 0.04479 0.04482 3.14084 D35 1.05781 -0.00013 0.00000 -0.02747 -0.02763 1.03018 D36 -1.06892 -0.00003 0.00000 0.00467 0.00458 -1.06434 D37 2.92208 -0.00015 0.00001 -0.11290 -0.11295 2.80914 D38 -1.32862 -0.00021 0.00001 -0.17923 -0.17952 -1.50814 D39 0.88002 0.00001 0.00001 -0.04024 -0.03987 0.84015 Item Value Threshold Converged? Maximum Force 0.000436 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.142876 0.000006 NO RMS Displacement 0.041465 0.000004 NO Predicted change in Energy=-1.461936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.433720 -1.470267 -0.019196 2 6 0 0.081469 -0.749193 1.238109 3 1 0 -0.284144 0.287407 1.243771 4 1 0 -0.301195 -1.309349 2.089818 5 1 0 1.170140 -0.791371 1.165883 6 6 0 -1.976999 -1.489790 -0.009491 7 1 0 -2.325784 -0.448691 0.010354 8 1 0 -2.310236 -2.004181 -0.917969 9 1 0 -2.291669 -2.027967 0.887071 10 6 0 0.106520 -2.911129 -0.039450 11 1 0 -0.260594 -3.428078 -0.933407 12 1 0 1.193020 -2.816799 -0.050030 13 1 0 -0.255397 -3.387012 0.868678 14 6 0 0.068117 -0.740861 -1.234505 15 1 0 -0.359332 0.235607 -1.125378 16 1 0 -0.312895 -1.330987 -2.039957 17 8 0 1.476654 -0.730686 -1.157144 18 1 0 1.824177 -0.549493 -2.036319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538240 0.000000 3 H 2.169534 1.099202 0.000000 4 H 2.119292 1.088860 1.807129 0.000000 5 H 2.106579 1.091879 1.812393 1.812949 0.000000 6 C 1.543433 2.518388 2.755876 2.692206 3.431293 7 H 2.150442 2.718925 2.496288 3.027187 3.697859 8 H 2.148062 3.455998 3.745604 3.683181 4.233953 9 H 2.141104 2.718506 3.085182 2.434132 3.686601 10 C 1.538945 2.511325 3.468416 2.695499 2.660355 11 H 2.167666 3.465388 4.306447 3.691958 3.661453 12 H 2.111962 2.677656 3.673150 3.013974 2.362483 13 H 2.119913 2.684780 3.693626 2.410387 2.976212 14 C 1.503612 2.472664 2.706155 3.392742 2.641754 15 H 2.034498 2.598117 2.370908 3.567598 2.940042 16 H 2.029156 3.352570 3.660996 4.129849 3.573232 17 O 2.343381 2.772025 3.146636 3.746781 2.343947 18 H 3.164602 3.714672 3.988033 4.703148 3.277250 6 7 8 9 10 6 C 0.000000 7 H 1.098150 0.000000 8 H 1.095892 1.811512 0.000000 9 H 1.092005 1.806629 1.805293 0.000000 10 C 2.522331 3.461530 2.726731 2.718406 0.000000 11 H 2.748932 3.745991 2.495747 3.065896 1.095978 12 H 3.436803 4.241883 3.699523 3.693708 1.090639 13 H 2.708237 3.695532 3.053964 2.448213 1.087265 14 C 2.498810 2.714001 2.711592 3.424371 2.477841 15 H 2.615157 2.371726 2.977532 3.592721 3.361281 16 H 2.630067 3.005652 2.387764 3.601225 2.583562 17 O 3.717669 3.987620 4.002441 4.479064 2.807284 18 H 4.409209 4.628305 4.523294 5.260445 3.537677 11 12 13 14 15 11 H 0.000000 12 H 1.807487 0.000000 13 H 1.802560 1.807507 0.000000 14 C 2.723939 2.641572 3.395608 0.000000 15 H 3.670040 3.589339 4.136476 1.071500 0.000000 16 H 2.371704 2.904347 3.562402 1.068724 1.814615 17 O 3.216211 2.378658 3.762981 1.410697 2.074989 18 H 3.721416 3.079672 4.562362 1.939916 2.492771 16 17 18 16 H 0.000000 17 O 2.083797 0.000000 18 H 2.275483 0.962575 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): 4.5310518 2.6936656 2.6777919 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 284.3642887652 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= 4.46D-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= -0.006057 0.011929 0.006207 Rot= 0.999997 -0.001398 0.001834 -0.000628 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.387552686 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.006354852 -0.009158855 0.015328544 2 6 -0.002118255 -0.009169608 -0.011463418 3 1 0.001598879 -0.006158159 -0.000954428 4 1 0.002254098 0.002486685 0.002843609 5 1 -0.002606004 0.003461437 0.005590674 6 6 0.017784291 0.004062066 -0.004823625 7 1 -0.000280749 -0.005766145 -0.000021445 8 1 -0.001039987 0.002003695 0.003880916 9 1 -0.000635056 0.001292274 -0.002216255 10 6 -0.002754019 0.015430744 0.003228642 11 1 0.000539564 0.002866032 0.003190705 12 1 -0.001893945 -0.005107898 -0.000280896 13 1 0.001520300 -0.004013412 0.000005116 14 6 0.018575683 -0.008829024 0.019766123 15 1 -0.006452188 0.016267573 -0.009874666 16 1 -0.005600348 0.000102034 -0.021141909 17 8 -0.016966428 -0.000419578 0.001127257 18 1 0.004429015 0.000650137 -0.004184944 ------------------------------------------------------------------- Cartesian Forces: Max 0.021141909 RMS 0.007995569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017874007 RMS 0.005240650 Search for a local minimum. Step number 25 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 4 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 23 22 25 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97158. Iteration 1 RMS(Cart)= 0.04027512 RMS(Int)= 0.00158070 Iteration 2 RMS(Cart)= 0.00163598 RMS(Int)= 0.00001160 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00001137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90685 -0.00794 -0.04782 0.00000 -0.04782 2.85903 R2 2.91667 -0.01587 -0.07085 0.00000 -0.07085 2.84582 R3 2.90819 -0.00958 -0.05133 0.00000 -0.05133 2.85685 R4 2.84141 0.01333 0.03455 0.00000 0.03455 2.87596 R5 2.07719 -0.00634 -0.01668 0.00000 -0.01668 2.06052 R6 2.05765 0.00015 0.00122 0.00000 0.00122 2.05887 R7 2.06335 -0.00310 -0.00838 0.00000 -0.00838 2.05497 R8 2.07520 -0.00538 -0.01476 0.00000 -0.01476 2.06044 R9 2.07094 -0.00384 -0.01036 0.00000 -0.01036 2.06058 R10 2.06359 -0.00227 -0.00458 0.00000 -0.00458 2.05901 R11 2.07110 -0.00413 -0.01052 0.00000 -0.01052 2.06058 R12 2.06101 -0.00233 -0.00617 0.00000 -0.00617 2.05484 R13 2.05463 0.00125 0.00413 0.00000 0.00413 2.05876 R14 2.02484 0.01639 0.04953 0.00000 0.04953 2.07437 R15 2.01960 0.01787 0.05320 0.00000 0.05320 2.07279 R16 2.66583 -0.01269 -0.04669 0.00000 -0.04669 2.61914 R17 1.81900 0.00554 0.00845 0.00000 0.00845 1.82746 A1 1.91312 0.00089 0.00233 0.00000 0.00232 1.91544 A2 1.90930 -0.00241 0.00123 0.00000 0.00123 1.91053 A3 1.89807 0.00226 0.01287 0.00000 0.01288 1.91095 A4 1.91692 0.00055 -0.00007 0.00000 -0.00008 1.91684 A5 1.92297 -0.00373 -0.02813 0.00000 -0.02813 1.89484 A6 1.90327 0.00245 0.01188 0.00000 0.01188 1.91515 A7 1.91227 -0.00437 -0.01618 0.00000 -0.01619 1.89609 A8 1.85510 0.00597 0.03551 0.00000 0.03554 1.89064 A9 1.83564 0.00945 0.06057 0.00000 0.06059 1.89624 A10 1.94359 -0.00182 -0.02142 0.00000 -0.02142 1.92217 A11 1.94809 -0.00301 -0.02564 0.00000 -0.02564 1.92245 A12 1.96305 -0.00518 -0.02775 0.00000 -0.02770 1.93535 A13 1.88147 0.00248 0.02444 0.00000 0.02445 1.90593 A14 1.88050 0.00287 0.02533 0.00000 0.02534 1.90584 A15 1.87499 0.00105 0.02149 0.00000 0.02150 1.89649 A16 1.94271 -0.00223 -0.01955 0.00000 -0.01954 1.92317 A17 1.94000 -0.00180 -0.02386 0.00000 -0.02385 1.91615 A18 1.94085 -0.00193 -0.02487 0.00000 -0.02487 1.91599 A19 1.91215 -0.00425 -0.01558 0.00000 -0.01558 1.89657 A20 1.84301 0.00732 0.05102 0.00000 0.05104 1.89405 A21 1.85662 0.00579 0.03532 0.00000 0.03534 1.89196 A22 1.94612 -0.00208 -0.02151 0.00000 -0.02152 1.92460 A23 1.94264 -0.00173 -0.02192 0.00000 -0.02193 1.92071 A24 1.95796 -0.00426 -0.02297 0.00000 -0.02293 1.93504 A25 1.79940 0.00976 0.05288 0.00000 0.05289 1.85229 A26 1.79497 0.01120 0.06274 0.00000 0.06275 1.85772 A27 1.86755 -0.00630 -0.01286 0.00000 -0.01285 1.85470 A28 2.02388 -0.00821 -0.10809 0.00000 -0.10806 1.91581 A29 1.96726 -0.00129 0.01646 0.00000 0.01648 1.98374 A30 1.98371 -0.00228 0.00505 0.00000 0.00507 1.98878 A31 1.88783 0.00472 0.04184 0.00000 0.04184 1.92967 D1 -1.06106 0.00113 0.02799 0.00000 0.02799 -1.03307 D2 1.04093 0.00006 0.01387 0.00000 0.01389 1.05481 D3 3.12600 0.00159 0.03266 0.00000 0.03265 -3.12454 D4 3.11932 0.00140 0.02587 0.00000 0.02587 -3.13800 D5 -1.06188 0.00032 0.01175 0.00000 0.01177 -1.05011 D6 1.02319 0.00186 0.03054 0.00000 0.03053 1.05372 D7 1.04224 -0.00150 0.00288 0.00000 0.00288 1.04512 D8 -3.13896 -0.00258 -0.01124 0.00000 -0.01122 3.13300 D9 -1.05389 -0.00104 0.00756 0.00000 0.00754 -1.04635 D10 1.03818 0.00086 -0.00634 0.00000 -0.00634 1.03184 D11 3.13660 0.00120 -0.00083 0.00000 -0.00083 3.13576 D12 -1.05396 0.00106 -0.00395 0.00000 -0.00395 -1.05791 D13 3.13635 -0.00120 -0.00341 0.00000 -0.00341 3.13295 D14 -1.04842 -0.00086 0.00210 0.00000 0.00210 -1.04632 D15 1.04421 -0.00101 -0.00102 0.00000 -0.00102 1.04319 D16 -1.04992 -0.00017 -0.00631 0.00000 -0.00631 -1.05622 D17 1.04850 0.00017 -0.00080 0.00000 -0.00080 1.04770 D18 3.14112 0.00002 -0.00392 0.00000 -0.00392 3.13721 D19 3.13969 -0.00124 -0.02555 0.00000 -0.02555 3.11413 D20 -1.04556 -0.00176 -0.03044 0.00000 -0.03042 -1.07599 D21 1.03802 -0.00022 -0.01104 0.00000 -0.01106 1.02696 D22 1.03920 -0.00118 -0.02914 0.00000 -0.02914 1.01006 D23 3.13713 -0.00170 -0.03402 0.00000 -0.03401 3.10312 D24 -1.06247 -0.00016 -0.01463 0.00000 -0.01464 -1.07711 D25 -1.06964 0.00153 -0.00191 0.00000 -0.00191 -1.07155 D26 1.02829 0.00101 -0.00679 0.00000 -0.00678 1.02151 D27 3.11188 0.00255 0.01260 0.00000 0.01259 3.12446 D28 -1.06150 -0.00047 -0.02715 0.00000 -0.02716 -1.08865 D29 3.11103 0.00006 0.04324 0.00000 0.04324 -3.12891 D30 1.01651 -0.00001 0.01195 0.00000 0.01195 1.02846 D31 1.03571 -0.00024 -0.03348 0.00000 -0.03348 1.00222 D32 -1.07495 0.00030 0.03691 0.00000 0.03692 -1.03803 D33 3.11371 0.00023 0.00562 0.00000 0.00562 3.11933 D34 3.14084 -0.00032 -0.04355 0.00000 -0.04355 3.09729 D35 1.03018 0.00022 0.02685 0.00000 0.02685 1.05703 D36 -1.06434 0.00015 -0.00445 0.00000 -0.00444 -1.06879 D37 2.80914 0.00024 0.10974 0.00000 0.10974 2.91887 D38 -1.50814 0.00761 0.17442 0.00000 0.17443 -1.33371 D39 0.84015 -0.00830 0.03874 0.00000 0.03873 0.87888 Item Value Threshold Converged? Maximum Force 0.017874 0.000002 NO RMS Force 0.005241 0.000001 NO Maximum Displacement 0.138737 0.000006 NO RMS Displacement 0.040291 0.000004 NO Predicted change in Energy=-1.429774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422970 -1.483868 -0.002904 2 6 0 0.080066 -0.774025 1.234857 3 1 0 -0.303032 0.246830 1.231038 4 1 0 -0.287415 -1.309190 2.109828 5 1 0 1.167272 -0.766187 1.213493 6 6 0 -1.928886 -1.487966 -0.010458 7 1 0 -2.290379 -0.459437 0.006483 8 1 0 -2.281540 -1.996064 -0.908494 9 1 0 -2.280521 -2.017152 0.874702 10 6 0 0.093725 -2.904567 -0.013917 11 1 0 -0.298942 -3.411887 -0.895642 12 1 0 1.180214 -2.876709 -0.047888 13 1 0 -0.253633 -3.403860 0.889934 14 6 0 0.065834 -0.749760 -1.243193 15 1 0 -0.378260 0.253122 -1.198795 16 1 0 -0.336056 -1.295603 -2.105560 17 8 0 1.450064 -0.748683 -1.173388 18 1 0 1.832592 -0.477833 -2.019258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512935 0.000000 3 H 2.128923 1.090378 0.000000 4 H 2.124270 1.089505 1.787097 0.000000 5 H 2.126865 1.087444 1.785583 1.792871 0.000000 6 C 1.505941 2.469091 2.682207 2.687378 3.406643 7 H 2.129968 2.688286 2.438831 3.026220 3.675095 8 H 2.129958 3.415335 3.677317 3.682200 4.231989 9 H 2.122518 2.692109 3.027053 2.449330 3.683337 10 C 1.511781 2.469582 3.411544 2.683429 2.689183 11 H 2.128291 3.411890 4.231902 3.668013 3.687541 12 H 2.124200 2.697599 3.686756 3.044140 2.458771 13 H 2.124194 2.673268 3.666924 2.424237 3.013466 14 C 1.521894 2.478209 2.692782 3.417675 2.692349 15 H 2.109334 2.680998 2.431005 3.660063 3.040854 16 H 2.112856 3.406403 3.676013 4.215691 3.681900 17 O 2.327829 2.770772 3.137779 3.756663 2.403639 18 H 3.188315 3.707875 3.956065 4.715394 3.313077 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 H 1.090411 1.788430 0.000000 9 H 1.089584 1.783361 1.783321 0.000000 10 C 2.469358 3.415118 2.695836 2.685926 0.000000 11 H 2.672404 3.673774 2.436271 3.001011 1.090412 12 H 3.405365 4.229796 3.674223 3.683300 1.087376 13 H 2.699598 3.687607 3.054282 2.455905 1.089448 14 C 2.458352 2.682857 2.678706 3.405459 2.480945 15 H 2.616864 2.369944 2.960674 3.615541 3.405541 16 H 2.638857 2.996544 2.389252 3.630915 2.673658 17 O 3.649144 3.932769 3.943476 4.440829 2.798547 18 H 4.382279 4.593784 4.523815 5.259488 3.596399 11 12 13 14 15 11 H 0.000000 12 H 1.786897 0.000000 13 H 1.786169 1.792572 0.000000 14 C 2.709386 2.682258 3.420020 0.000000 15 H 3.678381 3.680934 4.213293 1.097709 0.000000 16 H 2.438019 3.005492 3.663949 1.096875 1.795147 17 O 3.198253 2.422409 3.769595 1.385989 2.084953 18 H 3.796659 3.172776 4.623566 1.948757 2.468870 16 17 18 16 H 0.000000 17 O 2.087652 0.000000 18 H 2.319316 0.967049 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): 4.5746552 2.7337697 2.7236866 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 285.9947462420 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000168 0.000335 0.000186 Rot= 1.000000 -0.000040 0.000055 -0.000017 Ang= -0.01 deg. B after Tr= 0.005852 -0.011618 -0.006009 Rot= 0.999997 0.001358 -0.001779 0.000611 Ang= 0.27 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393249241 A.U. after 6 cycles NFock= 6 Conv=0.71D-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 0.000337212 -0.000469576 0.000557327 2 6 -0.000268225 0.000139819 -0.000298022 3 1 -0.000092750 0.000061075 0.000082199 4 1 0.000026323 -0.000125996 0.000177355 5 1 0.000183574 0.000036248 -0.000037298 6 6 -0.000051026 0.000224881 -0.000328395 7 1 0.000036658 0.000111980 -0.000005639 8 1 0.000027242 -0.000084865 -0.000106626 9 1 0.000087192 -0.000079735 0.000175095 10 6 -0.000269567 0.000239210 -0.000228200 11 1 -0.000080864 -0.000109999 -0.000058044 12 1 0.000205096 0.000012538 -0.000029698 13 1 0.000003567 -0.000107963 0.000203011 14 6 -0.000544357 -0.000081474 0.000113493 15 1 0.000198127 0.000157961 0.000012119 16 1 0.000170598 0.000009186 -0.000191732 17 8 -0.000070004 0.000194083 0.000252449 18 1 0.000101203 -0.000127373 -0.000289393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557327 RMS 0.000198613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257693 RMS 0.000093189 Search for a local minimum. Step number 26 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 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 23 22 25 24 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.45144 -0.00052 0.00256 0.00518 0.00765 Eigenvalues --- 0.00768 0.04952 0.05267 0.05573 0.05825 Eigenvalues --- 0.05918 0.06127 0.06183 0.06217 0.06245 Eigenvalues --- 0.06252 0.06838 0.10268 0.13374 0.14497 Eigenvalues --- 0.14692 0.15253 0.15560 0.15776 0.15964 Eigenvalues --- 0.15999 0.16000 0.16011 0.16329 0.16905 Eigenvalues --- 0.18303 0.27080 0.30411 0.31846 0.33452 Eigenvalues --- 0.35581 0.35732 0.37103 0.37206 0.37227 Eigenvalues --- 0.37229 0.37230 0.37245 0.37293 0.37513 Eigenvalues --- 0.37994 0.47037 0.54818 RFO step: Lambda=-4.51442930D-01 EMin=-4.51442859D-01 I= 1 Eig= -4.51D-01 Dot1= -5.59D-05 I= 1 Stepn= -3.15D-01 RXN= 3.15D-01 EDone=F I= 2 Eig= -5.21D-04 Dot1= -3.18D-05 I= 2 Stepn= -1.58D-01 RXN= 3.53D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 8.78D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.53D-01 in eigenvector direction(s). Step.Grad= 9.62D-07. Quartic linear search produced a step of -0.00092. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08412533 RMS(Int)= 0.00367926 Iteration 2 RMS(Cart)= 0.00412713 RMS(Int)= 0.00036459 Iteration 3 RMS(Cart)= 0.00001695 RMS(Int)= 0.00036418 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85903 -0.00006 0.00000 -0.10183 -0.10183 2.75721 R2 2.84582 -0.00010 0.00000 -0.12672 -0.12672 2.71910 R3 2.85685 -0.00008 0.00000 -0.10057 -0.10057 2.75628 R4 2.87596 0.00011 0.00000 0.06868 0.06868 2.94464 R5 2.06052 0.00009 0.00000 0.03685 0.03685 2.09737 R6 2.05887 0.00020 0.00000 0.03974 0.03974 2.09860 R7 2.05497 0.00018 0.00000 0.01472 0.01472 2.06969 R8 2.06044 0.00009 0.00000 0.04094 0.04094 2.10138 R9 2.06058 0.00012 0.00000 0.03921 0.03921 2.09979 R10 2.05901 0.00015 0.00000 0.03937 0.03937 2.09838 R11 2.06058 0.00013 0.00000 0.03463 0.03463 2.09521 R12 2.05484 0.00021 0.00000 0.01328 0.01328 2.06812 R13 2.05876 0.00022 0.00000 0.03870 0.03870 2.09746 R14 2.07437 0.00007 0.00000 -0.04262 -0.04262 2.03175 R15 2.07279 0.00008 0.00000 -0.04657 -0.04657 2.02622 R16 2.61914 0.00003 0.00000 0.01851 0.01850 2.63764 R17 1.82746 0.00026 0.00000 0.03583 0.03583 1.86328 A1 1.91544 0.00000 0.00000 -0.01812 -0.01836 1.89708 A2 1.91053 0.00007 0.00000 -0.00592 -0.00639 1.90414 A3 1.91095 -0.00001 0.00000 0.01494 0.01500 1.92595 A4 1.91684 0.00002 0.00000 -0.01745 -0.01771 1.89913 A5 1.89484 -0.00009 0.00000 0.01102 0.01120 1.90604 A6 1.91515 0.00000 0.00000 0.01576 0.01583 1.93098 A7 1.89609 0.00006 0.00000 0.00157 0.00158 1.89767 A8 1.89064 0.00004 0.00000 -0.00008 -0.00012 1.89051 A9 1.89624 -0.00004 0.00000 -0.01683 -0.01686 1.87937 A10 1.92217 -0.00004 0.00000 0.00375 0.00375 1.92592 A11 1.92245 0.00000 0.00000 0.01544 0.01546 1.93791 A12 1.93535 -0.00002 0.00000 -0.00433 -0.00442 1.93093 A13 1.90593 -0.00006 0.00000 0.00041 0.00035 1.90628 A14 1.90584 -0.00005 0.00000 -0.00066 -0.00071 1.90513 A15 1.89649 -0.00019 0.00000 0.03403 0.03392 1.93041 A16 1.92317 0.00008 0.00000 -0.00611 -0.00611 1.91706 A17 1.91615 0.00011 0.00000 -0.01346 -0.01357 1.90257 A18 1.91599 0.00011 0.00000 -0.01350 -0.01360 1.90239 A19 1.89657 0.00006 0.00000 0.00147 0.00147 1.89804 A20 1.89405 -0.00003 0.00000 -0.01482 -0.01484 1.87921 A21 1.89196 0.00004 0.00000 0.00156 0.00153 1.89349 A22 1.92460 0.00000 0.00000 0.01516 0.01518 1.93978 A23 1.92071 -0.00004 0.00000 0.00287 0.00286 1.92357 A24 1.93504 -0.00003 0.00000 -0.00660 -0.00667 1.92836 A25 1.85229 0.00019 0.00000 -0.03956 -0.03859 1.81370 A26 1.85772 0.00015 0.00000 -0.03983 -0.03907 1.81866 A27 1.85470 -0.00005 0.00000 0.13980 0.14104 1.99574 A28 1.91581 0.00002 0.00000 0.04514 0.04348 1.95929 A29 1.98374 -0.00014 0.00000 -0.05292 -0.05262 1.93112 A30 1.98878 -0.00013 0.00000 -0.04875 -0.04860 1.94018 A31 1.92967 -0.00001 0.00000 -0.03216 -0.03216 1.89751 D1 -1.03307 0.00011 0.00000 -0.02752 -0.02747 -1.06054 D2 1.05481 0.00012 0.00000 -0.02216 -0.02213 1.03268 D3 -3.12454 0.00010 0.00000 -0.03724 -0.03717 3.12148 D4 -3.13800 0.00005 0.00000 0.00897 0.00893 -3.12906 D5 -1.05011 0.00006 0.00000 0.01433 0.01427 -1.03584 D6 1.05372 0.00003 0.00000 -0.00076 -0.00076 1.05296 D7 1.04512 0.00000 0.00000 -0.01593 -0.01595 1.02917 D8 3.13300 0.00001 0.00000 -0.01057 -0.01061 3.12239 D9 -1.04635 -0.00001 0.00000 -0.02566 -0.02564 -1.07199 D10 1.03184 -0.00006 0.00000 0.01595 0.01588 1.04772 D11 3.13576 -0.00003 0.00000 0.00834 0.00820 -3.13922 D12 -1.05791 -0.00004 0.00000 0.01180 0.01168 -1.04623 D13 3.13295 0.00004 0.00000 -0.01369 -0.01355 3.11939 D14 -1.04632 0.00007 0.00000 -0.02131 -0.02123 -1.06754 D15 1.04319 0.00006 0.00000 -0.01785 -0.01775 1.02544 D16 -1.05622 0.00000 0.00000 0.00184 0.00187 -1.05435 D17 1.04770 0.00003 0.00000 -0.00578 -0.00580 1.04190 D18 3.13721 0.00002 0.00000 -0.00232 -0.00232 3.13488 D19 3.11413 -0.00003 0.00000 -0.01834 -0.01831 3.09582 D20 -1.07599 -0.00001 0.00000 -0.00785 -0.00785 -1.08384 D21 1.02696 -0.00004 0.00000 -0.02354 -0.02350 1.00347 D22 1.01006 -0.00009 0.00000 0.01857 0.01853 1.02859 D23 3.10312 -0.00007 0.00000 0.02906 0.02899 3.13211 D24 -1.07711 -0.00010 0.00000 0.01338 0.01335 -1.06377 D25 -1.07155 0.00001 0.00000 0.00607 0.00610 -1.06546 D26 1.02151 0.00002 0.00000 0.01656 0.01655 1.03807 D27 3.12446 0.00000 0.00000 0.00087 0.00091 3.12537 D28 -1.08865 0.00014 0.00000 0.00871 0.00900 -1.07965 D29 -3.12891 -0.00004 0.00000 -0.00522 -0.00547 -3.13438 D30 1.02846 0.00006 0.00000 -0.00115 -0.00116 1.02730 D31 1.00222 0.00009 0.00000 0.00214 0.00242 1.00464 D32 -1.03803 -0.00009 0.00000 -0.01179 -0.01205 -1.05009 D33 3.11933 0.00001 0.00000 -0.00772 -0.00774 3.11159 D34 3.09729 0.00006 0.00000 -0.00302 -0.00275 3.09454 D35 1.05703 -0.00012 0.00000 -0.01695 -0.01722 1.03981 D36 -1.06879 -0.00002 0.00000 -0.01288 -0.01291 -1.08169 D37 2.91887 -0.00013 0.00000 -0.08592 -0.08577 2.83310 D38 -1.33371 -0.00001 0.00000 -0.07430 -0.07588 -1.40959 D39 0.87888 -0.00022 0.00000 -0.10047 -0.09902 0.77985 Item Value Threshold Converged? Maximum Force 0.000258 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.408998 0.000006 NO RMS Displacement 0.083385 0.000004 NO Predicted change in Energy=-2.245336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.415895 -1.493355 0.019484 2 6 0 0.034904 -0.825513 1.235870 3 1 0 -0.338700 0.219567 1.227995 4 1 0 -0.375610 -1.375766 2.108786 5 1 0 1.129802 -0.851519 1.243359 6 6 0 -1.854654 -1.495583 0.000714 7 1 0 -2.222608 -0.446339 0.016229 8 1 0 -2.206470 -2.004985 -0.922009 9 1 0 -2.256175 -2.032800 0.885701 10 6 0 0.056492 -2.873265 0.029586 11 1 0 -0.328878 -3.388499 -0.873365 12 1 0 1.150635 -2.849813 0.033910 13 1 0 -0.325065 -3.369219 0.946310 14 6 0 0.112059 -0.741335 -1.239020 15 1 0 -0.334006 0.234002 -1.163526 16 1 0 -0.278135 -1.303622 -2.064405 17 8 0 1.502569 -0.642453 -1.309091 18 1 0 1.757866 -0.422342 -2.235691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459050 0.000000 3 H 2.097751 1.109880 0.000000 4 H 2.092996 1.110533 1.822702 0.000000 5 H 2.073403 1.095232 1.817680 1.813853 0.000000 6 C 1.438884 2.354790 2.597321 2.577963 3.296356 7 H 2.088173 2.593773 2.336860 2.941773 3.592864 8 H 2.086705 3.327365 3.613823 3.596343 4.141258 9 H 2.104273 2.613275 2.977757 2.337553 3.603912 10 C 1.458562 2.376737 3.340355 2.598517 2.590887 11 H 2.096742 3.339179 4.175399 3.598125 3.611722 12 H 2.072246 2.605256 3.614562 2.967718 2.335889 13 H 2.094307 2.585317 3.599850 2.308194 2.922958 14 C 1.558237 2.477524 2.685644 3.442112 2.685172 15 H 2.095228 2.648729 2.391569 3.647069 3.018971 16 H 2.097038 3.349388 3.628178 4.174953 3.623256 17 O 2.483878 2.943532 3.251178 3.968274 2.587986 18 H 3.310305 3.896522 4.099361 4.933074 3.561242 6 7 8 9 10 6 C 0.000000 7 H 1.112000 0.000000 8 H 1.111163 1.819321 0.000000 9 H 1.110416 1.809410 1.808607 0.000000 10 C 2.356124 3.329331 2.603928 2.605330 0.000000 11 H 2.583629 3.610249 2.332774 2.940529 1.108737 12 H 3.296484 4.141952 3.591333 3.605470 1.094403 13 H 2.596980 3.606791 2.981851 2.349229 1.109927 14 C 2.444135 2.667086 2.659490 3.433782 2.481447 15 H 2.580560 2.328412 2.928740 3.610049 3.351285 16 H 2.605183 2.974046 2.348501 3.625944 2.638286 17 O 3.703292 3.958773 3.970303 4.569282 2.976529 18 H 4.382198 4.573390 4.466149 5.333778 3.746088 11 12 13 14 15 11 H 0.000000 12 H 1.817220 0.000000 13 H 1.819781 1.811062 0.000000 14 C 2.708433 2.672952 3.445652 0.000000 15 H 3.634107 3.626007 4.175486 1.075154 0.000000 16 H 2.401637 2.972375 3.651478 1.072230 1.782973 17 O 3.329388 2.607672 3.982755 1.395781 2.040189 18 H 3.874083 3.378229 4.811217 1.950330 2.440544 16 17 18 16 H 0.000000 17 O 2.044150 0.000000 18 H 2.225150 0.986008 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): 4.8516634 2.6375474 2.6203348 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 286.6380718129 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= 4.56D-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= 0.007039 0.022717 -0.016404 Rot= 0.999989 -0.000780 -0.002985 -0.003407 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.379084531 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0093 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 0.026355351 0.008748170 -0.015224013 2 6 0.009617834 0.018015792 0.026522630 3 1 0.006013681 -0.010828402 0.002806155 4 1 0.005970093 0.008399697 -0.008345110 5 1 -0.003502845 0.003787463 0.003684201 6 6 -0.050269900 0.006860200 -0.011891225 7 1 0.001352792 -0.012974192 -0.000788619 8 1 0.000810928 0.006481209 0.010685738 9 1 0.006159623 0.005984819 -0.009754269 10 6 0.009900461 -0.031480753 -0.002217146 11 1 0.005982792 0.002724417 0.009992947 12 1 -0.002924084 -0.004781657 -0.001497337 13 1 0.005301190 0.003281803 -0.011225671 14 6 0.007493975 0.001689504 0.000042366 15 1 -0.010108057 0.011323659 -0.000170854 16 1 -0.010093460 -0.005917384 -0.011809103 17 8 -0.003680722 -0.005485540 0.003117776 18 1 -0.004379651 -0.005828807 0.016071534 ------------------------------------------------------------------- Cartesian Forces: Max 0.050269900 RMS 0.012231564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042086112 RMS 0.010235952 Search for a local minimum. Step number 27 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 4 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 23 22 25 24 27 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99693. Iteration 1 RMS(Cart)= 0.08131156 RMS(Int)= 0.00361140 Iteration 2 RMS(Cart)= 0.00442667 RMS(Int)= 0.00001462 Iteration 3 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75721 0.03503 0.10152 0.00000 0.10152 2.85872 R2 2.71910 0.04209 0.12633 0.00000 0.12633 2.84543 R3 2.75628 0.03450 0.10026 0.00000 0.10026 2.85654 R4 2.94464 -0.01493 -0.06847 0.00000 -0.06847 2.87617 R5 2.09737 -0.01224 -0.03674 0.00000 -0.03674 2.06063 R6 2.09860 -0.01293 -0.03961 0.00000 -0.03961 2.05899 R7 2.06969 -0.00357 -0.01467 0.00000 -0.01467 2.05502 R8 2.10138 -0.01270 -0.04081 0.00000 -0.04081 2.06057 R9 2.09979 -0.01210 -0.03909 0.00000 -0.03909 2.06070 R10 2.09838 -0.01290 -0.03925 0.00000 -0.03925 2.05914 R11 2.09521 -0.01148 -0.03452 0.00000 -0.03452 2.06069 R12 2.06812 -0.00303 -0.01324 0.00000 -0.01324 2.05488 R13 2.09746 -0.01256 -0.03858 0.00000 -0.03858 2.05888 R14 2.03175 0.01445 0.04249 0.00000 0.04249 2.07424 R15 2.02622 0.01587 0.04643 0.00000 0.04643 2.07265 R16 2.63764 -0.00980 -0.01845 0.00000 -0.01845 2.61920 R17 1.86328 -0.01754 -0.03572 0.00000 -0.03572 1.82757 A1 1.89708 0.00322 0.01831 0.00000 0.01831 1.91539 A2 1.90414 0.00020 0.00638 0.00000 0.00638 1.91051 A3 1.92595 -0.00175 -0.01496 0.00000 -0.01496 1.91099 A4 1.89913 0.00312 0.01765 0.00000 0.01766 1.91679 A5 1.90604 -0.00298 -0.01117 0.00000 -0.01117 1.89487 A6 1.93098 -0.00165 -0.01578 0.00000 -0.01578 1.91520 A7 1.89767 0.00314 -0.00158 0.00000 -0.00158 1.89609 A8 1.89051 0.00291 0.00012 0.00000 0.00012 1.89064 A9 1.87937 0.00633 0.01681 0.00000 0.01681 1.89619 A10 1.92592 -0.00323 -0.00373 0.00000 -0.00373 1.92218 A11 1.93791 -0.00492 -0.01541 0.00000 -0.01541 1.92250 A12 1.93093 -0.00366 0.00441 0.00000 0.00441 1.93534 A13 1.90628 0.00427 -0.00035 0.00000 -0.00035 1.90593 A14 1.90513 0.00455 0.00071 0.00000 0.00071 1.90583 A15 1.93041 -0.00401 -0.03382 0.00000 -0.03382 1.89659 A16 1.91706 -0.00361 0.00609 0.00000 0.00609 1.92315 A17 1.90257 -0.00060 0.01353 0.00000 0.01353 1.91611 A18 1.90239 -0.00068 0.01356 0.00000 0.01356 1.91594 A19 1.89804 0.00317 -0.00147 0.00000 -0.00147 1.89657 A20 1.87921 0.00587 0.01479 0.00000 0.01479 1.89400 A21 1.89349 0.00256 -0.00153 0.00000 -0.00153 1.89196 A22 1.93978 -0.00476 -0.01513 0.00000 -0.01513 1.92465 A23 1.92357 -0.00306 -0.00285 0.00000 -0.00285 1.92072 A24 1.92836 -0.00328 0.00665 0.00000 0.00665 1.93502 A25 1.81370 0.00909 0.03847 0.00000 0.03847 1.85217 A26 1.81866 0.00885 0.03895 0.00000 0.03895 1.85760 A27 1.99574 -0.04096 -0.14061 0.00000 -0.14061 1.85513 A28 1.95929 -0.00520 -0.04334 0.00000 -0.04334 1.91595 A29 1.93112 0.01306 0.05246 0.00000 0.05245 1.98357 A30 1.94018 0.01326 0.04845 0.00000 0.04845 1.98863 A31 1.89751 0.00009 0.03206 0.00000 0.03206 1.92957 D1 -1.06054 0.00295 0.02739 0.00000 0.02739 -1.03315 D2 1.03268 0.00258 0.02207 0.00000 0.02207 1.05475 D3 3.12148 0.00340 0.03705 0.00000 0.03705 -3.12465 D4 -3.12906 -0.00278 -0.00891 0.00000 -0.00891 -3.13797 D5 -1.03584 -0.00315 -0.01423 0.00000 -0.01423 -1.05007 D6 1.05296 -0.00233 0.00076 0.00000 0.00076 1.05372 D7 1.02917 0.00025 0.01590 0.00000 0.01590 1.04507 D8 3.12239 -0.00012 0.01058 0.00000 0.01058 3.13297 D9 -1.07199 0.00070 0.02556 0.00000 0.02556 -1.04643 D10 1.04772 -0.00240 -0.01583 0.00000 -0.01583 1.03189 D11 -3.13922 -0.00147 -0.00818 0.00000 -0.00818 3.13579 D12 -1.04623 -0.00189 -0.01165 0.00000 -0.01165 -1.05788 D13 3.11939 0.00147 0.01351 0.00000 0.01351 3.13290 D14 -1.06754 0.00240 0.02116 0.00000 0.02116 -1.04638 D15 1.02544 0.00198 0.01769 0.00000 0.01769 1.04314 D16 -1.05435 -0.00044 -0.00187 0.00000 -0.00187 -1.05622 D17 1.04190 0.00049 0.00578 0.00000 0.00578 1.04768 D18 3.13488 0.00006 0.00232 0.00000 0.00232 3.13720 D19 3.09582 0.00287 0.01825 0.00000 0.01825 3.11408 D20 -1.08384 0.00238 0.00783 0.00000 0.00783 -1.07601 D21 1.00347 0.00322 0.02342 0.00000 0.02342 1.02689 D22 1.02859 -0.00293 -0.01847 0.00000 -0.01847 1.01011 D23 3.13211 -0.00342 -0.02890 0.00000 -0.02890 3.10321 D24 -1.06377 -0.00258 -0.01331 0.00000 -0.01331 -1.07707 D25 -1.06546 -0.00022 -0.00608 0.00000 -0.00608 -1.07153 D26 1.03807 -0.00072 -0.01650 0.00000 -0.01650 1.02156 D27 3.12537 0.00012 -0.00091 0.00000 -0.00091 3.12447 D28 -1.07965 -0.00023 -0.00897 0.00000 -0.00897 -1.08862 D29 -3.13438 -0.00189 0.00545 0.00000 0.00545 -3.12892 D30 1.02730 -0.00086 0.00116 0.00000 0.00116 1.02846 D31 1.00464 0.00081 -0.00241 0.00000 -0.00241 1.00223 D32 -1.05009 -0.00085 0.01201 0.00000 0.01202 -1.03807 D33 3.11159 0.00019 0.00772 0.00000 0.00772 3.11931 D34 3.09454 0.00176 0.00274 0.00000 0.00274 3.09728 D35 1.03981 0.00010 0.01716 0.00000 0.01717 1.05698 D36 -1.08169 0.00113 0.01287 0.00000 0.01287 -1.06883 D37 2.83310 -0.00141 0.08551 0.00000 0.08551 2.91861 D38 -1.40959 -0.00739 0.07565 0.00000 0.07565 -1.33394 D39 0.77985 0.00533 0.09872 0.00000 0.09871 0.87857 Item Value Threshold Converged? Maximum Force 0.042086 0.000002 NO RMS Force 0.010236 0.000001 NO Maximum Displacement 0.407700 0.000006 NO RMS Displacement 0.083127 0.000004 NO Predicted change in Energy=-1.876950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422951 -1.483897 -0.002836 2 6 0 0.079921 -0.774183 1.234863 3 1 0 -0.303150 0.246746 1.231029 4 1 0 -0.287693 -1.309394 2.109832 5 1 0 1.167153 -0.766449 1.213590 6 6 0 -1.928662 -1.487988 -0.010428 7 1 0 -2.290174 -0.459395 0.006506 8 1 0 -2.281313 -1.996092 -0.908540 9 1 0 -2.280451 -2.017199 0.874735 10 6 0 0.093606 -2.904473 -0.013779 11 1 0 -0.299039 -3.411818 -0.895569 12 1 0 1.180120 -2.876629 -0.047632 13 1 0 -0.253857 -3.403756 0.890113 14 6 0 0.065973 -0.749736 -1.243183 15 1 0 -0.378129 0.253063 -1.198686 16 1 0 -0.335881 -1.295634 -2.105434 17 8 0 1.450254 -0.748363 -1.173797 18 1 0 1.832405 -0.477642 -2.019945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512770 0.000000 3 H 2.128826 1.090438 0.000000 4 H 2.124173 1.089570 1.787206 0.000000 5 H 2.126700 1.087468 1.785682 1.792935 0.000000 6 C 1.505735 2.468739 2.681942 2.687039 3.406305 7 H 2.129839 2.687992 2.438516 3.025956 3.674839 8 H 2.129824 3.415064 3.677119 3.681935 4.231710 9 H 2.122462 2.691865 3.026898 2.448987 3.683093 10 C 1.511617 2.469297 3.411326 2.683168 2.688882 11 H 2.128193 3.411667 4.231729 3.667799 3.687309 12 H 2.124040 2.697315 3.686534 3.043904 2.458395 13 H 2.124102 2.672997 3.666718 2.423883 3.013187 14 C 1.522006 2.478206 2.692760 3.417749 2.692324 15 H 2.109288 2.680896 2.430880 3.660019 3.040785 16 H 2.112805 3.406228 3.675867 4.215565 3.681721 17 O 2.328317 2.771304 3.138129 3.757318 2.404181 18 H 3.188717 3.708492 3.956535 4.716110 3.313867 6 7 8 9 10 6 C 0.000000 7 H 1.090404 0.000000 8 H 1.090475 1.788525 0.000000 9 H 1.089648 1.783442 1.783399 0.000000 10 C 2.469009 3.414853 2.695550 2.685676 0.000000 11 H 2.672128 3.673576 2.435952 3.000822 1.090469 12 H 3.405030 4.229526 3.673966 3.683060 1.087398 13 H 2.699280 3.687358 3.054054 2.455577 1.089511 14 C 2.458306 2.682807 2.678645 3.405546 2.480945 15 H 2.616748 2.369810 2.960573 3.615521 3.405374 16 H 2.638750 2.996472 2.389121 3.630897 2.673546 17 O 3.649321 3.932864 3.943574 4.441237 2.799098 18 H 4.382304 4.593746 4.523670 5.259752 3.596893 11 12 13 14 15 11 H 0.000000 12 H 1.786990 0.000000 13 H 1.786272 1.792629 0.000000 14 C 2.709382 2.682227 3.420097 0.000000 15 H 3.678245 3.680766 4.213176 1.097640 0.000000 16 H 2.437902 3.005388 3.663907 1.096799 1.795116 17 O 3.198661 2.422961 3.770256 1.386019 2.084816 18 H 3.796928 3.173427 4.624184 1.948763 2.468777 16 17 18 16 H 0.000000 17 O 2.087519 0.000000 18 H 2.319027 0.967107 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): 4.5754096 2.7334925 2.7233635 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 285.9956433442 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 0.000068 -0.000049 Rot= 1.000000 -0.000002 -0.000007 -0.000009 Ang= 0.00 deg. B after Tr= -0.007262 -0.022575 0.016347 Rot= 0.999989 0.000778 0.002978 0.003398 Ang= 0.53 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393249375 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000416897 -0.000440686 0.000508161 2 6 -0.000243726 0.000188366 -0.000228091 3 1 -0.000072256 0.000025796 0.000090281 4 1 0.000044431 -0.000098940 0.000148086 5 1 0.000172731 0.000047396 -0.000027334 6 6 -0.000184246 0.000242961 -0.000358556 7 1 0.000041948 0.000068955 -0.000008006 8 1 0.000031097 -0.000063153 -0.000071357 9 1 0.000105706 -0.000059950 0.000142178 10 6 -0.000244663 0.000155319 -0.000234325 11 1 -0.000060808 -0.000100234 -0.000025850 12 1 0.000195887 -0.000000691 -0.000034628 13 1 0.000019813 -0.000095616 0.000165787 14 6 -0.000519102 -0.000080266 0.000118825 15 1 0.000168039 0.000190137 0.000008364 16 1 0.000140735 -0.000004890 -0.000226270 17 8 -0.000090543 0.000173662 0.000271269 18 1 0.000078061 -0.000148165 -0.000238536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519102 RMS 0.000191444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228074 RMS 0.000089298 Search for a local minimum. Step number 28 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 5 6 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 23 22 25 24 27 26 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00052 0.00221 0.00450 0.00765 0.00768 Eigenvalues --- 0.05107 0.05275 0.05452 0.05825 0.06000 Eigenvalues --- 0.06118 0.06182 0.06216 0.06245 0.06267 Eigenvalues --- 0.06422 0.10902 0.13374 0.14264 0.14519 Eigenvalues --- 0.15044 0.15698 0.15956 0.15972 0.15999 Eigenvalues --- 0.16000 0.16070 0.16325 0.16937 0.18302 Eigenvalues --- 0.29028 0.30528 0.31842 0.32796 0.33902 Eigenvalues --- 0.35735 0.36091 0.37169 0.37228 0.37229 Eigenvalues --- 0.37230 0.37241 0.37269 0.37385 0.37553 Eigenvalues --- 0.38493 0.49644 0.55304 RFO step: Lambda=-5.96048094D-04 EMin=-5.23759581D-04 Quartic linear search produced a step of -0.00983. Iteration 1 RMS(Cart)= 0.02982669 RMS(Int)= 0.00598329 Iteration 2 RMS(Cart)= 0.00539762 RMS(Int)= 0.00009906 Iteration 3 RMS(Cart)= 0.00009242 RMS(Int)= 0.00000210 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85872 0.00003 0.00000 -0.00026 -0.00026 2.85847 R2 2.84543 0.00001 0.00000 -0.00087 -0.00087 2.84456 R3 2.85654 0.00001 0.00000 -0.00254 -0.00253 2.85401 R4 2.87617 0.00005 0.00000 0.00497 0.00497 2.88115 R5 2.06063 0.00005 0.00000 -0.00015 -0.00015 2.06048 R6 2.05899 0.00015 0.00000 0.00030 0.00030 2.05929 R7 2.05502 0.00017 0.00000 0.00079 0.00079 2.05580 R8 2.06057 0.00005 0.00000 -0.00012 -0.00013 2.06044 R9 2.06070 0.00008 0.00000 0.00013 0.00013 2.06083 R10 2.05914 0.00011 0.00000 0.00035 0.00035 2.05949 R11 2.06069 0.00009 0.00000 0.00023 0.00023 2.06091 R12 2.05488 0.00020 0.00000 0.00072 0.00072 2.05560 R13 2.05888 0.00017 0.00000 0.00037 0.00037 2.05924 R14 2.07424 0.00011 0.00000 0.00023 0.00024 2.07447 R15 2.07265 0.00013 0.00000 -0.00106 -0.00106 2.07159 R16 2.61920 -0.00001 0.00000 0.00031 0.00031 2.61951 R17 1.82757 0.00020 0.00000 -0.00028 -0.00028 1.82729 A1 1.91539 0.00001 0.00000 0.00017 0.00017 1.91556 A2 1.91051 0.00007 0.00000 0.00139 0.00139 1.91190 A3 1.91099 -0.00001 0.00000 -0.00370 -0.00370 1.90729 A4 1.91679 0.00002 0.00000 0.00167 0.00167 1.91846 A5 1.89487 -0.00009 0.00000 -0.00069 -0.00069 1.89418 A6 1.91520 0.00000 0.00000 0.00112 0.00112 1.91633 A7 1.89609 0.00007 0.00000 0.00072 0.00072 1.89681 A8 1.89064 0.00005 0.00000 0.00073 0.00073 1.89137 A9 1.89619 -0.00002 0.00000 -0.00054 -0.00053 1.89565 A10 1.92218 -0.00005 0.00000 0.00025 0.00025 1.92243 A11 1.92250 -0.00001 0.00000 0.00005 0.00005 1.92255 A12 1.93534 -0.00003 0.00000 -0.00118 -0.00118 1.93416 A13 1.90593 -0.00004 0.00000 -0.00009 -0.00009 1.90584 A14 1.90583 -0.00004 0.00000 -0.00006 -0.00006 1.90578 A15 1.89659 -0.00020 0.00000 -0.00110 -0.00110 1.89549 A16 1.92315 0.00007 0.00000 0.00048 0.00048 1.92363 A17 1.91611 0.00011 0.00000 0.00027 0.00027 1.91638 A18 1.91594 0.00011 0.00000 0.00047 0.00047 1.91641 A19 1.89657 0.00007 0.00000 0.00121 0.00121 1.89778 A20 1.89400 -0.00001 0.00000 -0.00186 -0.00186 1.89215 A21 1.89196 0.00005 0.00000 0.00170 0.00170 1.89366 A22 1.92465 -0.00002 0.00000 0.00134 0.00134 1.92599 A23 1.92072 -0.00005 0.00000 -0.00103 -0.00103 1.91969 A24 1.93502 -0.00004 0.00000 -0.00132 -0.00132 1.93370 A25 1.85217 0.00023 0.00000 -0.00172 -0.00171 1.85046 A26 1.85760 0.00019 0.00000 0.00283 0.00283 1.86043 A27 1.85513 -0.00020 0.00000 0.00398 0.00397 1.85910 A28 1.91595 0.00000 0.00000 0.00406 0.00406 1.92001 A29 1.98357 -0.00009 0.00000 -0.00692 -0.00692 1.97665 A30 1.98863 -0.00008 0.00000 -0.00161 -0.00162 1.98700 A31 1.92957 -0.00001 0.00000 0.00141 0.00141 1.93099 D1 -1.03315 0.00012 0.00000 0.01260 0.01260 -1.02056 D2 1.05475 0.00013 0.00000 0.01373 0.01373 1.06848 D3 -3.12465 0.00011 0.00000 0.01243 0.01243 -3.11222 D4 -3.13797 0.00004 0.00000 0.00956 0.00956 -3.12841 D5 -1.05007 0.00005 0.00000 0.01070 0.01070 -1.03937 D6 1.05372 0.00002 0.00000 0.00939 0.00939 1.06311 D7 1.04507 0.00000 0.00000 0.00961 0.00961 1.05468 D8 3.13297 0.00002 0.00000 0.01074 0.01075 -3.13947 D9 -1.04643 -0.00001 0.00000 0.00944 0.00944 -1.03698 D10 1.03189 -0.00006 0.00000 0.00242 0.00242 1.03431 D11 3.13579 -0.00003 0.00000 0.00292 0.00292 3.13871 D12 -1.05788 -0.00005 0.00000 0.00280 0.00279 -1.05508 D13 3.13290 0.00005 0.00000 0.00529 0.00529 3.13820 D14 -1.04638 0.00008 0.00000 0.00579 0.00579 -1.04059 D15 1.04314 0.00007 0.00000 0.00567 0.00567 1.04880 D16 -1.05622 0.00000 0.00000 0.00724 0.00724 -1.04898 D17 1.04768 0.00003 0.00000 0.00773 0.00773 1.05541 D18 3.13720 0.00002 0.00000 0.00761 0.00761 -3.13838 D19 3.11408 -0.00002 0.00000 -0.01051 -0.01051 3.10357 D20 -1.07601 -0.00001 0.00000 -0.00927 -0.00927 -1.08528 D21 1.02689 -0.00003 0.00000 -0.01096 -0.01096 1.01594 D22 1.01011 -0.00009 0.00000 -0.01263 -0.01263 0.99748 D23 3.10321 -0.00008 0.00000 -0.01140 -0.01140 3.09181 D24 -1.07707 -0.00011 0.00000 -0.01308 -0.01308 -1.09015 D25 -1.07153 0.00001 0.00000 -0.01351 -0.01351 -1.08504 D26 1.02156 0.00002 0.00000 -0.01227 -0.01227 1.00929 D27 3.12447 -0.00001 0.00000 -0.01395 -0.01395 3.11051 D28 -1.08862 0.00015 0.00000 -0.00312 -0.00312 -1.09174 D29 -3.12892 -0.00005 0.00000 -0.00829 -0.00829 -3.13721 D30 1.02846 0.00006 0.00000 -0.01000 -0.01001 1.01845 D31 1.00223 0.00010 0.00000 -0.00551 -0.00551 0.99672 D32 -1.03807 -0.00010 0.00000 -0.01068 -0.01068 -1.04875 D33 3.11931 0.00001 0.00000 -0.01239 -0.01239 3.10692 D34 3.09728 0.00007 0.00000 -0.00322 -0.00322 3.09406 D35 1.05698 -0.00012 0.00000 -0.00840 -0.00839 1.04859 D36 -1.06883 -0.00002 0.00000 -0.01011 -0.01011 -1.07894 D37 2.91861 -0.00014 0.00000 -0.22251 -0.22250 2.69611 D38 -1.33394 -0.00004 0.00000 -0.22584 -0.22584 -1.55978 D39 0.87857 -0.00019 0.00000 -0.22766 -0.22765 0.65092 Item Value Threshold Converged? Maximum Force 0.000228 0.000002 NO RMS Force 0.000089 0.000001 NO Maximum Displacement 0.267378 0.000006 NO RMS Displacement 0.033700 0.000004 NO Predicted change in Energy=-1.286465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.424353 -1.478640 -0.001030 2 6 0 0.072743 -0.772944 1.241127 3 1 0 -0.325026 0.242242 1.248808 4 1 0 -0.282194 -1.321746 2.113106 5 1 0 1.160065 -0.749295 1.215386 6 6 0 -1.929551 -1.489595 -0.011960 7 1 0 -2.295696 -0.462745 0.006832 8 1 0 -2.277854 -1.997463 -0.911981 9 1 0 -2.279788 -2.022650 0.871738 10 6 0 0.100681 -2.894563 -0.021975 11 1 0 -0.296613 -3.402502 -0.901485 12 1 0 1.186980 -2.857586 -0.064947 13 1 0 -0.233639 -3.400707 0.883289 14 6 0 0.063674 -0.728615 -1.235456 15 1 0 -0.390986 0.269203 -1.183194 16 1 0 -0.323306 -1.272041 -2.105324 17 8 0 1.447595 -0.704060 -1.160196 18 1 0 1.835401 -0.619132 -2.041902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512635 0.000000 3 H 2.129177 1.090359 0.000000 4 H 2.124711 1.089730 1.787430 0.000000 5 H 2.126497 1.087884 1.785989 1.792683 0.000000 6 C 1.505277 2.468400 2.676433 2.694043 3.405899 7 H 2.129326 2.688719 2.433731 3.037839 3.672192 8 H 2.129431 3.414766 3.674075 3.686517 4.231182 9 H 2.121393 2.689352 3.015462 2.454108 3.684035 10 C 1.510277 2.469306 3.411109 2.679350 2.693609 11 H 2.128000 3.412006 4.231871 3.662993 3.693584 12 H 2.121785 2.700571 3.690671 3.043220 2.466752 13 H 2.124320 2.669655 3.662381 2.415965 3.013749 14 C 1.524636 2.476996 2.695407 3.418230 2.684981 15 H 2.110350 2.679262 2.433045 3.661768 3.032537 16 H 2.116825 3.406565 3.680116 4.218923 3.674338 17 O 2.334059 2.767908 3.137033 3.753427 2.393347 18 H 3.163922 3.729464 4.029663 4.716139 3.329106 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 H 1.090543 1.788826 0.000000 9 H 1.089833 1.783710 1.783898 0.000000 10 C 2.468983 3.414263 2.693386 2.688045 0.000000 11 H 2.667762 3.669270 2.428901 2.996881 1.090588 12 H 3.403964 4.227227 3.669108 3.686866 1.087778 13 H 2.707386 3.694845 3.061194 2.466962 1.089704 14 C 2.459467 2.679663 2.682791 3.406847 2.482989 15 H 2.613875 2.362166 2.961689 3.611497 3.405815 16 H 2.647551 3.001081 2.402200 3.640623 2.674450 17 O 3.652482 3.928411 3.951388 4.445314 2.812121 18 H 4.365001 4.613863 4.482788 5.233923 3.502420 11 12 13 14 15 11 H 0.000000 12 H 1.788234 0.000000 13 H 1.785886 1.792286 0.000000 14 C 2.718643 2.676644 3.423091 0.000000 15 H 3.683705 3.676583 4.214659 1.097764 0.000000 16 H 2.447204 2.993001 3.670296 1.096237 1.797313 17 O 3.223474 2.430054 3.778132 1.386183 2.080420 18 H 3.686894 3.056056 4.535949 1.949707 2.546236 16 17 18 16 H 0.000000 17 O 2.086134 0.000000 18 H 2.256175 0.966960 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): 4.5734202 2.7302246 2.7225378 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 285.9397346216 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= 4.63D-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= -0.015737 0.017472 0.018130 Rot= 0.999993 -0.002545 0.000756 -0.002632 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -289.393385049 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.000453912 -0.000264904 0.000329795 2 6 0.000089488 -0.000073504 -0.000079753 3 1 -0.000069795 0.000065053 0.000019967 4 1 -0.000014269 -0.000029797 0.000053313 5 1 0.000003184 0.000035957 0.000013880 6 6 -0.000166854 -0.000087368 0.000027584 7 1 -0.000024891 0.000072937 -0.000011050 8 1 -0.000026305 -0.000027264 -0.000036663 9 1 -0.000084725 0.000005960 0.000010656 10 6 0.000038473 0.000138098 -0.000058705 11 1 -0.000040435 -0.000038093 -0.000042755 12 1 0.000009202 -0.000061878 0.000035183 13 1 0.000012914 -0.000024255 0.000048897 14 6 0.000987267 -0.000331776 0.000068221 15 1 0.000135817 -0.000265013 0.000041075 16 1 -0.000199737 0.000329403 0.000086145 17 8 -0.000314336 0.000993207 -0.000565758 18 1 0.000118914 -0.000436763 0.000059967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993207 RMS 0.000253083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117745 RMS 0.000179047 Search for a local minimum. Step number 29 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 16 23 22 25 24 27 26 28 29 DE= -1.36D-04 DEPred=-1.29D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 2.1213D-01 1.1843D+00 Trust test= 1.05D+00 RLast= 3.95D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00075 0.00249 0.00448 0.00761 0.00765 Eigenvalues --- 0.04582 0.05230 0.05368 0.05835 0.05893 Eigenvalues --- 0.06115 0.06189 0.06216 0.06233 0.06248 Eigenvalues --- 0.06419 0.11038 0.13314 0.14189 0.14526 Eigenvalues --- 0.15103 0.15657 0.15958 0.15982 0.15999 Eigenvalues --- 0.16000 0.16259 0.16454 0.16932 0.18274 Eigenvalues --- 0.25278 0.29705 0.30862 0.31819 0.35011 Eigenvalues --- 0.35721 0.36964 0.37009 0.37192 0.37226 Eigenvalues --- 0.37230 0.37231 0.37255 0.37289 0.38286 Eigenvalues --- 0.39192 0.47763 0.55366 Use linear search instead of GDIIS. RFO step: Lambda=-9.96761119D-04 EMin=-7.46975934D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02735931 RMS(Int)= 0.03399516 Iteration 2 RMS(Cart)= 0.02966786 RMS(Int)= 0.00267478 Iteration 3 RMS(Cart)= 0.00262838 RMS(Int)= 0.00003559 Iteration 4 RMS(Cart)= 0.00001379 RMS(Int)= 0.00003453 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85847 0.00001 0.00000 0.00078 0.00078 2.85924 R2 2.84456 0.00030 0.00000 -0.00068 -0.00068 2.84388 R3 2.85401 -0.00001 0.00000 -0.00301 -0.00301 2.85100 R4 2.88115 0.00063 0.00000 0.01744 0.01744 2.89858 R5 2.06048 0.00009 0.00000 0.00073 0.00073 2.06121 R6 2.05929 0.00006 0.00000 0.00057 0.00057 2.05986 R7 2.05580 0.00000 0.00000 0.00057 0.00057 2.05638 R8 2.06044 0.00008 0.00000 0.00046 0.00046 2.06091 R9 2.06083 0.00005 0.00000 0.00035 0.00035 2.06118 R10 2.05949 0.00003 0.00000 0.00049 0.00049 2.05997 R11 2.06091 0.00007 0.00000 0.00078 0.00078 2.06170 R12 2.05560 0.00001 0.00000 0.00020 0.00020 2.05580 R13 2.05924 0.00005 0.00000 0.00035 0.00035 2.05960 R14 2.07447 -0.00029 0.00000 -0.00340 -0.00340 2.07107 R15 2.07159 -0.00016 0.00000 -0.00435 -0.00435 2.06724 R16 2.61951 -0.00021 0.00000 -0.00842 -0.00842 2.61109 R17 1.82729 -0.00005 0.00000 -0.00208 -0.00208 1.82521 A1 1.91556 0.00001 0.00000 0.00202 0.00202 1.91757 A2 1.91190 0.00000 0.00000 -0.00014 -0.00015 1.91175 A3 1.90729 0.00001 0.00000 -0.00642 -0.00642 1.90087 A4 1.91846 0.00000 0.00000 0.00324 0.00323 1.92169 A5 1.89418 -0.00002 0.00000 0.00079 0.00079 1.89497 A6 1.91633 0.00000 0.00000 0.00047 0.00046 1.91679 A7 1.89681 -0.00002 0.00000 0.00082 0.00082 1.89763 A8 1.89137 0.00000 0.00000 0.00051 0.00051 1.89187 A9 1.89565 0.00005 0.00000 0.00102 0.00102 1.89667 A10 1.92243 -0.00001 0.00000 -0.00059 -0.00059 1.92184 A11 1.92255 -0.00001 0.00000 -0.00038 -0.00038 1.92217 A12 1.93416 -0.00001 0.00000 -0.00129 -0.00129 1.93288 A13 1.90584 -0.00002 0.00000 0.00049 0.00049 1.90633 A14 1.90578 0.00000 0.00000 0.00100 0.00100 1.90677 A15 1.89549 0.00012 0.00000 0.00356 0.00355 1.89905 A16 1.92363 -0.00001 0.00000 -0.00187 -0.00187 1.92176 A17 1.91638 -0.00004 0.00000 -0.00174 -0.00175 1.91463 A18 1.91641 -0.00004 0.00000 -0.00132 -0.00133 1.91508 A19 1.89778 -0.00001 0.00000 0.00215 0.00215 1.89993 A20 1.89215 0.00009 0.00000 -0.00013 -0.00013 1.89201 A21 1.89366 0.00000 0.00000 0.00161 0.00161 1.89527 A22 1.92599 -0.00002 0.00000 0.00168 0.00167 1.92766 A23 1.91969 0.00000 0.00000 -0.00220 -0.00220 1.91749 A24 1.93370 -0.00006 0.00000 -0.00298 -0.00297 1.93072 A25 1.85046 -0.00023 0.00000 -0.01210 -0.01208 1.83838 A26 1.86043 -0.00035 0.00000 -0.00471 -0.00490 1.85553 A27 1.85910 0.00112 0.00000 0.02333 0.02328 1.88238 A28 1.92001 0.00000 0.00000 -0.00587 -0.00593 1.91408 A29 1.97665 -0.00038 0.00000 -0.01034 -0.01024 1.96641 A30 1.98700 -0.00013 0.00000 0.00952 0.00943 1.99643 A31 1.93099 0.00025 0.00000 0.00712 0.00712 1.93811 D1 -1.02056 0.00003 0.00000 0.01112 0.01112 -1.00944 D2 1.06848 0.00001 0.00000 0.01117 0.01117 1.07965 D3 -3.11222 0.00002 0.00000 0.01051 0.01051 -3.10171 D4 -3.12841 0.00003 0.00000 0.00595 0.00595 -3.12246 D5 -1.03937 0.00000 0.00000 0.00600 0.00600 -1.03337 D6 1.06311 0.00002 0.00000 0.00534 0.00534 1.06845 D7 1.05468 0.00002 0.00000 0.00941 0.00941 1.06409 D8 -3.13947 0.00000 0.00000 0.00947 0.00946 -3.13001 D9 -1.03698 0.00001 0.00000 0.00880 0.00880 -1.02818 D10 1.03431 0.00002 0.00000 0.00793 0.00793 1.04224 D11 3.13871 -0.00001 0.00000 0.00655 0.00654 -3.13793 D12 -1.05508 0.00001 0.00000 0.00764 0.00764 -1.04744 D13 3.13820 0.00002 0.00000 0.01107 0.01107 -3.13392 D14 -1.04059 0.00000 0.00000 0.00969 0.00969 -1.03090 D15 1.04880 0.00002 0.00000 0.01078 0.01079 1.05959 D16 -1.04898 0.00001 0.00000 0.01406 0.01406 -1.03492 D17 1.05541 -0.00002 0.00000 0.01268 0.01268 1.06809 D18 -3.13838 0.00000 0.00000 0.01377 0.01377 -3.12460 D19 3.10357 -0.00002 0.00000 0.00047 0.00047 3.10404 D20 -1.08528 0.00001 0.00000 0.00366 0.00366 -1.08162 D21 1.01594 -0.00001 0.00000 0.00093 0.00094 1.01687 D22 0.99748 -0.00003 0.00000 -0.00397 -0.00397 0.99351 D23 3.09181 0.00000 0.00000 -0.00078 -0.00078 3.09103 D24 -1.09015 -0.00001 0.00000 -0.00350 -0.00350 -1.09366 D25 -1.08504 0.00000 0.00000 -0.00722 -0.00722 -1.09226 D26 1.00929 0.00002 0.00000 -0.00403 -0.00403 1.00526 D27 3.11051 0.00001 0.00000 -0.00675 -0.00676 3.10376 D28 -1.09174 -0.00008 0.00000 -0.00962 -0.00957 -1.10131 D29 -3.13721 0.00020 0.00000 0.00519 0.00518 -3.13203 D30 1.01845 -0.00007 0.00000 -0.01595 -0.01598 1.00247 D31 0.99672 -0.00008 0.00000 -0.01046 -0.01041 0.98631 D32 -1.04875 0.00020 0.00000 0.00435 0.00434 -1.04441 D33 3.10692 -0.00006 0.00000 -0.01679 -0.01682 3.09010 D34 3.09406 -0.00009 0.00000 -0.00575 -0.00571 3.08835 D35 1.04859 0.00019 0.00000 0.00906 0.00904 1.05763 D36 -1.07894 -0.00008 0.00000 -0.01208 -0.01212 -1.09105 D37 2.69611 -0.00024 0.00000 -0.37396 -0.37383 2.32227 D38 -1.55978 -0.00003 0.00000 -0.37970 -0.37970 -1.93949 D39 0.65092 -0.00047 0.00000 -0.38865 -0.38877 0.26214 Item Value Threshold Converged? Maximum Force 0.001118 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.442535 0.000006 NO RMS Displacement 0.054547 0.000004 NO Predicted change in Energy=-5.004058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.425794 -1.470305 -0.000575 2 6 0 0.067321 -0.770776 1.247144 3 1 0 -0.346738 0.238067 1.269822 4 1 0 -0.273050 -1.335259 2.115286 5 1 0 1.154272 -0.728914 1.216545 6 6 0 -1.930478 -1.493648 -0.013055 7 1 0 -2.305675 -0.469803 0.005456 8 1 0 -2.274764 -2.002960 -0.914031 9 1 0 -2.280970 -2.029462 0.869190 10 6 0 0.115019 -2.878261 -0.036712 11 1 0 -0.277775 -3.384344 -0.919821 12 1 0 1.200923 -2.828107 -0.078940 13 1 0 -0.210487 -3.398732 0.863855 14 6 0 0.061019 -0.694345 -1.230876 15 1 0 -0.415437 0.290070 -1.159794 16 1 0 -0.325647 -1.228375 -2.103802 17 8 0 1.439602 -0.624376 -1.169365 18 1 0 1.836791 -0.853311 -2.019489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513045 0.000000 3 H 2.130421 1.090744 0.000000 4 H 2.125662 1.090030 1.787623 0.000000 5 H 2.127828 1.088188 1.786316 1.792384 0.000000 6 C 1.504917 2.470191 2.674480 2.702220 3.407700 7 H 2.129552 2.695084 2.436624 3.054826 3.674930 8 H 2.129979 3.416769 3.675419 3.691808 4.233301 9 H 2.123871 2.691024 3.007233 2.463010 3.689576 10 C 1.508684 2.468209 3.410536 2.676294 2.696367 11 H 2.128489 3.412560 4.233338 3.662055 3.696772 12 H 2.120372 2.697437 3.689965 3.035757 2.467198 13 H 2.124248 2.670251 3.661923 2.414108 3.019087 14 C 1.533865 2.479206 2.699843 3.423329 2.680722 15 H 2.107798 2.674284 2.431143 3.658978 3.024781 16 H 2.119463 3.404799 3.678619 4.220770 3.669377 17 O 2.358255 2.782823 3.143955 3.771932 2.405183 18 H 3.094509 3.716010 4.096154 4.666913 3.309565 6 7 8 9 10 6 C 0.000000 7 H 1.090584 0.000000 8 H 1.090729 1.788011 0.000000 9 H 1.090091 1.783026 1.783429 0.000000 10 C 2.470177 3.414998 2.692007 2.698496 0.000000 11 H 2.669903 3.669204 2.428212 3.008165 1.091003 12 H 3.404526 4.226695 3.668603 3.695993 1.087882 13 H 2.712321 3.702065 3.061094 2.482303 1.089892 14 C 2.467394 2.679585 2.696061 3.417269 2.489666 15 H 2.606148 2.346958 2.962344 3.602390 3.403090 16 H 2.648977 2.990804 2.411347 3.647426 2.681264 17 O 3.667441 3.928256 3.970164 4.469075 2.849109 18 H 4.316031 4.626824 4.410058 5.165632 3.316071 11 12 13 14 15 11 H 0.000000 12 H 1.789701 0.000000 13 H 1.785003 1.790685 0.000000 14 C 2.729035 2.679418 3.431519 0.000000 15 H 3.684814 3.674765 4.212413 1.095964 0.000000 16 H 2.460143 2.998271 3.678410 1.093937 1.790221 17 O 3.260227 2.470309 3.814948 1.381728 2.068206 18 H 3.476606 2.840753 4.357085 1.949499 2.668132 16 17 18 16 H 0.000000 17 O 2.086646 0.000000 18 H 2.196342 0.965858 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): 4.5636121 2.7124540 2.7078890 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 285.5625360848 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= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.025327 0.030736 0.014996 Rot= 0.999982 -0.003629 -0.000663 -0.004788 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.393887321 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000253050 -0.000602323 0.001203280 2 6 -0.000516940 -0.000386576 -0.000106034 3 1 0.000002210 -0.000160412 -0.000056895 4 1 0.000034804 0.000090393 -0.000022653 5 1 -0.000057935 -0.000031091 -0.000207920 6 6 -0.000172487 -0.000138642 0.000037889 7 1 0.000133403 0.000027372 0.000027325 8 1 0.000097171 -0.000027358 -0.000055955 9 1 0.000156548 -0.000000987 -0.000014917 10 6 -0.000693211 0.000496313 -0.000030189 11 1 -0.000008340 0.000080909 0.000029501 12 1 0.000217951 -0.000002006 0.000196696 13 1 0.000231141 -0.000096243 -0.000029424 14 6 -0.000308868 -0.000714901 0.000411986 15 1 0.001233230 0.000518125 0.000296809 16 1 0.000296301 -0.000096097 -0.000668700 17 8 -0.000685564 0.001954630 -0.000952023 18 1 0.000293638 -0.000911105 -0.000058776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954630 RMS 0.000484889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001720682 RMS 0.000364195 Search for a local minimum. Step number 30 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 29 30 DE= -5.02D-04 DEPred=-5.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 3.5676D-01 1.9890D+00 Trust test= 1.00D+00 RLast= 6.63D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00081 0.00250 0.00448 0.00741 0.00765 Eigenvalues --- 0.04092 0.05200 0.05363 0.05716 0.05864 Eigenvalues --- 0.06108 0.06163 0.06204 0.06219 0.06239 Eigenvalues --- 0.06397 0.10956 0.13341 0.14178 0.14527 Eigenvalues --- 0.15089 0.15659 0.15939 0.15962 0.15999 Eigenvalues --- 0.15999 0.16224 0.16451 0.16914 0.18280 Eigenvalues --- 0.25543 0.29273 0.30696 0.31811 0.34892 Eigenvalues --- 0.35717 0.36958 0.36995 0.37194 0.37223 Eigenvalues --- 0.37230 0.37231 0.37257 0.37288 0.38288 Eigenvalues --- 0.39085 0.47745 0.55313 RFO step: Lambda=-1.54677354D-03 EMin=-8.05953372D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02963603 RMS(Int)= 0.06965102 Iteration 2 RMS(Cart)= 0.03262535 RMS(Int)= 0.03263682 Iteration 3 RMS(Cart)= 0.02902847 RMS(Int)= 0.00252858 Iteration 4 RMS(Cart)= 0.00246120 RMS(Int)= 0.00010842 Iteration 5 RMS(Cart)= 0.00001298 RMS(Int)= 0.00010813 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85924 -0.00073 0.00000 -0.00534 -0.00534 2.85390 R2 2.84388 -0.00021 0.00000 0.00078 0.00078 2.84466 R3 2.85100 -0.00054 0.00000 -0.00915 -0.00915 2.84185 R4 2.89858 0.00142 0.00000 0.03260 0.03260 2.93119 R5 2.06121 -0.00015 0.00000 -0.00087 -0.00087 2.06034 R6 2.05986 -0.00008 0.00000 0.00069 0.00069 2.06055 R7 2.05638 -0.00005 0.00000 0.00200 0.00200 2.05838 R8 2.06091 -0.00002 0.00000 0.00019 0.00019 2.06110 R9 2.06118 0.00003 0.00000 0.00126 0.00126 2.06244 R10 2.05997 -0.00006 0.00000 0.00088 0.00088 2.06085 R11 2.06170 -0.00006 0.00000 0.00110 0.00110 2.06280 R12 2.05580 0.00021 0.00000 0.00434 0.00434 2.06014 R13 2.05960 -0.00005 0.00000 0.00124 0.00124 2.06084 R14 2.07107 -0.00005 0.00000 -0.00226 -0.00226 2.06881 R15 2.06724 0.00048 0.00000 0.00106 0.00106 2.06830 R16 2.61109 -0.00038 0.00000 -0.00426 -0.00426 2.60683 R17 1.82521 0.00039 0.00000 -0.00030 -0.00030 1.82491 A1 1.91757 -0.00008 0.00000 0.00355 0.00354 1.92111 A2 1.91175 -0.00001 0.00000 0.00066 0.00063 1.91238 A3 1.90087 0.00015 0.00000 -0.00638 -0.00638 1.89449 A4 1.92169 0.00001 0.00000 0.00485 0.00484 1.92653 A5 1.89497 0.00001 0.00000 0.00086 0.00087 1.89584 A6 1.91679 -0.00007 0.00000 -0.00367 -0.00368 1.91311 A7 1.89763 -0.00010 0.00000 -0.00356 -0.00357 1.89405 A8 1.89187 0.00017 0.00000 0.00553 0.00554 1.89741 A9 1.89667 -0.00030 0.00000 -0.00743 -0.00744 1.88923 A10 1.92184 -0.00001 0.00000 0.00211 0.00212 1.92396 A11 1.92217 0.00013 0.00000 0.00083 0.00080 1.92296 A12 1.93288 0.00010 0.00000 0.00234 0.00235 1.93522 A13 1.90633 -0.00014 0.00000 -0.00286 -0.00286 1.90347 A14 1.90677 -0.00010 0.00000 -0.00142 -0.00142 1.90535 A15 1.89905 -0.00016 0.00000 -0.00187 -0.00188 1.89717 A16 1.92176 0.00013 0.00000 0.00278 0.00277 1.92453 A17 1.91463 0.00014 0.00000 0.00151 0.00151 1.91614 A18 1.91508 0.00013 0.00000 0.00178 0.00178 1.91686 A19 1.89993 -0.00010 0.00000 -0.00062 -0.00063 1.89930 A20 1.89201 -0.00004 0.00000 -0.00525 -0.00524 1.88677 A21 1.89527 0.00030 0.00000 0.00946 0.00946 1.90473 A22 1.92766 0.00009 0.00000 0.00524 0.00524 1.93290 A23 1.91749 -0.00003 0.00000 -0.00052 -0.00053 1.91696 A24 1.93072 -0.00021 0.00000 -0.00817 -0.00816 1.92257 A25 1.83838 0.00033 0.00000 -0.00065 -0.00023 1.83814 A26 1.85553 -0.00023 0.00000 0.00012 0.00001 1.85555 A27 1.88238 0.00172 0.00000 0.04195 0.04200 1.92438 A28 1.91408 0.00038 0.00000 0.01808 0.01781 1.93189 A29 1.96641 -0.00131 0.00000 -0.04803 -0.04805 1.91836 A30 1.99643 -0.00070 0.00000 -0.00733 -0.00779 1.98865 A31 1.93811 0.00020 0.00000 0.01219 0.01219 1.95029 D1 -1.00944 -0.00006 0.00000 0.01559 0.01560 -0.99384 D2 1.07965 -0.00002 0.00000 0.01929 0.01929 1.09894 D3 -3.10171 0.00002 0.00000 0.02101 0.02100 -3.08071 D4 -3.12246 -0.00001 0.00000 0.00693 0.00694 -3.11552 D5 -1.03337 0.00003 0.00000 0.01063 0.01063 -1.02274 D6 1.06845 0.00007 0.00000 0.01235 0.01234 1.08080 D7 1.06409 0.00000 0.00000 0.01489 0.01490 1.07899 D8 -3.13001 0.00004 0.00000 0.01859 0.01859 -3.11142 D9 -1.02818 0.00008 0.00000 0.02032 0.02030 -1.00788 D10 1.04224 0.00005 0.00000 0.00132 0.00131 1.04355 D11 -3.13793 0.00007 0.00000 0.00210 0.00209 -3.13584 D12 -1.04744 0.00006 0.00000 0.00229 0.00229 -1.04515 D13 -3.13392 -0.00001 0.00000 0.00751 0.00751 -3.12641 D14 -1.03090 0.00000 0.00000 0.00829 0.00829 -1.02261 D15 1.05959 0.00000 0.00000 0.00848 0.00849 1.06807 D16 -1.03492 -0.00009 0.00000 0.00647 0.00647 -1.02845 D17 1.06809 -0.00008 0.00000 0.00724 0.00724 1.07534 D18 -3.12460 -0.00008 0.00000 0.00744 0.00744 -3.11716 D19 3.10404 -0.00004 0.00000 -0.00035 -0.00035 3.10369 D20 -1.08162 -0.00002 0.00000 0.00252 0.00252 -1.07910 D21 1.01687 -0.00012 0.00000 -0.00489 -0.00490 1.01198 D22 0.99351 0.00006 0.00000 -0.00824 -0.00824 0.98527 D23 3.09103 0.00008 0.00000 -0.00537 -0.00537 3.08566 D24 -1.09366 -0.00002 0.00000 -0.01278 -0.01279 -1.10645 D25 -1.09226 0.00009 0.00000 -0.01001 -0.01001 -1.10227 D26 1.00526 0.00011 0.00000 -0.00715 -0.00714 0.99812 D27 3.10376 0.00001 0.00000 -0.01455 -0.01456 3.08920 D28 -1.10131 0.00041 0.00000 0.03358 0.03357 -1.06775 D29 -3.13203 -0.00007 0.00000 0.01331 0.01341 -3.11862 D30 1.00247 -0.00007 0.00000 -0.00150 -0.00157 1.00090 D31 0.98631 0.00041 0.00000 0.03466 0.03464 1.02095 D32 -1.04441 -0.00007 0.00000 0.01439 0.01449 -1.02992 D33 3.09010 -0.00006 0.00000 -0.00043 -0.00050 3.08960 D34 3.08835 0.00038 0.00000 0.03890 0.03887 3.12722 D35 1.05763 -0.00010 0.00000 0.01863 0.01872 1.07634 D36 -1.09105 -0.00010 0.00000 0.00381 0.00373 -1.08732 D37 2.32227 -0.00058 0.00000 -0.56497 -0.56466 1.75762 D38 -1.93949 0.00015 0.00000 -0.56666 -0.56723 -2.50672 D39 0.26214 -0.00105 0.00000 -0.58941 -0.58914 -0.32700 Item Value Threshold Converged? Maximum Force 0.001721 0.000002 NO RMS Force 0.000364 0.000001 NO Maximum Displacement 0.589617 0.000006 NO RMS Displacement 0.083196 0.000004 NO Predicted change in Energy=-1.485795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.431679 -1.460278 -0.004036 2 6 0 0.062485 -0.766837 1.243244 3 1 0 -0.376887 0.230231 1.282336 4 1 0 -0.245287 -1.348927 2.112390 5 1 0 1.148057 -0.697115 1.187299 6 6 0 -1.936393 -1.502907 -0.009713 7 1 0 -2.321727 -0.482927 0.017767 8 1 0 -2.277076 -2.011540 -0.913245 9 1 0 -2.274036 -2.048976 0.871829 10 6 0 0.131978 -2.853248 -0.062870 11 1 0 -0.263197 -3.355998 -0.947538 12 1 0 1.218265 -2.777222 -0.114792 13 1 0 -0.164169 -3.396894 0.834929 14 6 0 0.045653 -0.652856 -1.239426 15 1 0 -0.413423 0.335403 -1.134019 16 1 0 -0.350846 -1.171712 -2.117778 17 8 0 1.420123 -0.535713 -1.231533 18 1 0 1.836292 -1.165323 -1.834007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510221 0.000000 3 H 2.124989 1.090284 0.000000 4 H 2.127534 1.090398 1.788868 0.000000 5 H 2.120675 1.089246 1.787304 1.795009 0.000000 6 C 1.505328 2.471278 2.665562 2.717880 3.405285 7 H 2.127903 2.695712 2.426960 3.073923 3.667844 8 H 2.129799 3.416618 3.668356 3.704280 4.227474 9 H 2.123201 2.690941 2.993740 2.478888 3.692935 10 C 1.503841 2.462494 3.402407 2.671529 2.691514 11 H 2.124226 3.407250 4.224489 3.659483 3.690369 12 H 2.113982 2.687329 3.679844 3.023632 2.455039 13 H 2.127417 2.671197 3.660800 2.415089 3.022401 14 C 1.551117 2.485342 2.705118 3.435670 2.665754 15 H 2.121713 2.663231 2.418919 3.661203 2.982085 16 H 2.134879 3.410460 3.677893 4.235194 3.659985 17 O 2.406395 2.832159 3.183623 3.823183 2.439430 18 H 2.929076 3.574165 4.069069 4.465504 3.133876 6 7 8 9 10 6 C 0.000000 7 H 1.090687 0.000000 8 H 1.091395 1.790372 0.000000 9 H 1.090555 1.784435 1.785469 0.000000 10 C 2.470709 3.412564 2.689825 2.703594 0.000000 11 H 2.667029 3.663863 2.421664 3.010295 1.091585 12 H 3.403936 4.220533 3.666225 3.701341 1.090181 13 H 2.727889 3.716720 3.072409 2.503953 1.090548 14 C 2.482596 2.685869 2.710624 3.433293 2.496690 15 H 2.638728 2.374425 3.005010 3.629128 3.407685 16 H 2.658494 2.986528 2.422101 3.661421 2.698765 17 O 3.700609 3.945247 3.993576 4.512306 2.897595 18 H 4.204184 4.602592 4.299266 4.999719 2.981728 11 12 13 14 15 11 H 0.000000 12 H 1.795321 0.000000 13 H 1.785683 1.788039 0.000000 14 C 2.736341 2.674463 3.446261 0.000000 15 H 3.699159 3.659188 4.227164 1.094768 0.000000 16 H 2.479566 3.008609 3.701994 1.094498 1.800859 17 O 3.296699 2.512413 3.868669 1.379476 2.032300 18 H 3.161129 2.436365 4.013100 1.955132 2.793453 16 17 18 16 H 0.000000 17 O 2.079965 0.000000 18 H 2.205480 0.965702 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): 4.5587511 2.6839357 2.6760227 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 284.9351166600 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= 4.70D-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= -0.034731 0.036751 -0.010184 Rot= 0.999970 -0.002972 -0.004095 -0.005927 Ang= -0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.394511581 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001036860 0.000855455 0.000959843 2 6 0.000235361 -0.000514549 -0.000562863 3 1 0.000195335 0.000190898 0.000556904 4 1 0.000039763 0.000232866 -0.000227407 5 1 -0.000605976 0.000422007 0.000461110 6 6 0.001003596 -0.000706850 -0.000144925 7 1 -0.000115778 -0.000143323 -0.000082464 8 1 -0.000091972 0.000349572 0.000331721 9 1 -0.000175739 0.000132659 -0.000292594 10 6 -0.000006036 0.000482686 -0.000724613 11 1 0.000528957 -0.000283578 0.000242399 12 1 -0.000783911 -0.001210294 0.000681192 13 1 0.000210252 0.000261087 -0.000341846 14 6 0.004749600 -0.000805294 -0.001271550 15 1 0.001206291 -0.001335482 -0.000252314 16 1 -0.001224649 0.000406154 0.000646396 17 8 -0.003737058 0.002016863 0.001579930 18 1 -0.000391174 -0.000350876 -0.001558918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749600 RMS 0.001088263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970179 RMS 0.000765279 Search for a local minimum. Step number 31 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 30 31 DE= -6.24D-04 DEPred=-1.49D-03 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.00D+00 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00265 0.00460 0.00749 0.00769 Eigenvalues --- 0.04513 0.05175 0.05356 0.05561 0.06017 Eigenvalues --- 0.06127 0.06182 0.06186 0.06257 0.06271 Eigenvalues --- 0.06413 0.11121 0.13613 0.14525 0.14538 Eigenvalues --- 0.15178 0.15688 0.15957 0.15978 0.15999 Eigenvalues --- 0.16007 0.16254 0.16492 0.16939 0.18282 Eigenvalues --- 0.26479 0.29660 0.30792 0.31842 0.34952 Eigenvalues --- 0.35721 0.36970 0.37089 0.37203 0.37226 Eigenvalues --- 0.37230 0.37233 0.37265 0.37289 0.38401 Eigenvalues --- 0.39179 0.48135 0.55367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.21458517D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60873 0.39127 Iteration 1 RMS(Cart)= 0.03144922 RMS(Int)= 0.00202072 Iteration 2 RMS(Cart)= 0.00194247 RMS(Int)= 0.00004355 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00004320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85390 0.00030 0.00209 -0.00050 0.00159 2.85550 R2 2.84466 -0.00061 -0.00030 -0.00290 -0.00320 2.84146 R3 2.84185 0.00068 0.00358 -0.00009 0.00350 2.84534 R4 2.93119 0.00083 -0.01276 0.00745 -0.00531 2.92588 R5 2.06034 0.00012 0.00034 0.00039 0.00073 2.06107 R6 2.06055 -0.00032 -0.00027 -0.00036 -0.00063 2.05992 R7 2.05838 -0.00060 -0.00078 -0.00061 -0.00140 2.05698 R8 2.06110 -0.00009 -0.00008 -0.00018 -0.00026 2.06084 R9 2.06244 -0.00041 -0.00049 -0.00084 -0.00133 2.06111 R10 2.06085 -0.00025 -0.00034 -0.00031 -0.00066 2.06020 R11 2.06280 -0.00026 -0.00043 -0.00019 -0.00062 2.06218 R12 2.06014 -0.00090 -0.00170 -0.00092 -0.00262 2.05752 R13 2.06084 -0.00047 -0.00049 -0.00063 -0.00112 2.05972 R14 2.06881 -0.00174 0.00088 -0.00462 -0.00373 2.06508 R15 2.06830 -0.00027 -0.00041 -0.00087 -0.00129 2.06701 R16 2.60683 -0.00397 0.00167 -0.01073 -0.00907 2.59776 R17 1.82491 0.00103 0.00012 0.00036 0.00048 1.82539 A1 1.92111 0.00014 -0.00139 0.00102 -0.00036 1.92075 A2 1.91238 -0.00009 -0.00025 -0.00047 -0.00072 1.91166 A3 1.89449 0.00026 0.00250 0.00171 0.00420 1.89869 A4 1.92653 -0.00032 -0.00189 -0.00238 -0.00427 1.92226 A5 1.89584 -0.00048 -0.00034 -0.00172 -0.00206 1.89378 A6 1.91311 0.00049 0.00144 0.00192 0.00335 1.91646 A7 1.89405 0.00076 0.00140 0.00303 0.00443 1.89848 A8 1.89741 -0.00022 -0.00217 0.00020 -0.00197 1.89544 A9 1.88923 0.00079 0.00291 0.00198 0.00489 1.89412 A10 1.92396 -0.00037 -0.00083 -0.00246 -0.00329 1.92067 A11 1.92296 -0.00066 -0.00031 -0.00169 -0.00200 1.92096 A12 1.93522 -0.00025 -0.00092 -0.00086 -0.00178 1.93345 A13 1.90347 0.00011 0.00112 0.00052 0.00164 1.90511 A14 1.90535 0.00023 0.00056 0.00143 0.00199 1.90733 A15 1.89717 0.00035 0.00073 0.00301 0.00374 1.90091 A16 1.92453 -0.00026 -0.00109 -0.00268 -0.00376 1.92077 A17 1.91614 -0.00019 -0.00059 -0.00137 -0.00196 1.91417 A18 1.91686 -0.00022 -0.00070 -0.00080 -0.00150 1.91536 A19 1.89930 0.00070 0.00025 0.00412 0.00435 1.90365 A20 1.88677 0.00159 0.00205 0.00714 0.00918 1.89595 A21 1.90473 -0.00048 -0.00370 -0.00165 -0.00534 1.89939 A22 1.93290 -0.00074 -0.00205 -0.00119 -0.00328 1.92962 A23 1.91696 -0.00021 0.00021 -0.00182 -0.00160 1.91537 A24 1.92257 -0.00081 0.00319 -0.00635 -0.00315 1.91942 A25 1.83814 -0.00066 0.00009 -0.00625 -0.00635 1.83179 A26 1.85555 -0.00114 -0.00001 -0.00465 -0.00466 1.85088 A27 1.92438 0.00284 -0.01643 0.01804 0.00158 1.92596 A28 1.93189 0.00005 -0.00697 -0.00722 -0.01417 1.91771 A29 1.91836 -0.00133 0.01880 -0.01141 0.00740 1.92576 A30 1.98865 0.00024 0.00305 0.01084 0.01406 2.00271 A31 1.95029 -0.00159 -0.00477 -0.00441 -0.00918 1.94111 D1 -0.99384 0.00011 -0.00610 0.02139 0.01528 -0.97856 D2 1.09894 -0.00002 -0.00755 0.02030 0.01275 1.11169 D3 -3.08071 0.00001 -0.00822 0.02055 0.01233 -3.06838 D4 -3.11552 0.00047 -0.00271 0.02399 0.02128 -3.09424 D5 -1.02274 0.00034 -0.00416 0.02291 0.01875 -1.00400 D6 1.08080 0.00037 -0.00483 0.02315 0.01832 1.09912 D7 1.07899 -0.00023 -0.00583 0.02092 0.01510 1.09409 D8 -3.11142 -0.00036 -0.00727 0.01984 0.01256 -3.09885 D9 -1.00788 -0.00032 -0.00794 0.02009 0.01214 -0.99574 D10 1.04355 0.00014 -0.00051 0.01620 0.01569 1.05924 D11 -3.13584 0.00003 -0.00082 0.01412 0.01330 -3.12254 D12 -1.04515 0.00010 -0.00090 0.01578 0.01489 -1.03027 D13 -3.12641 -0.00008 -0.00294 0.01473 0.01179 -3.11461 D14 -1.02261 -0.00020 -0.00324 0.01265 0.00940 -1.01321 D15 1.06807 -0.00012 -0.00332 0.01431 0.01099 1.07906 D16 -1.02845 0.00003 -0.00253 0.01457 0.01204 -1.01641 D17 1.07534 -0.00009 -0.00283 0.01248 0.00965 1.08499 D18 -3.11716 -0.00001 -0.00291 0.01414 0.01124 -3.10592 D19 3.10369 -0.00024 0.00014 0.02351 0.02364 3.12733 D20 -1.07910 0.00020 -0.00099 0.02864 0.02767 -1.05143 D21 1.01198 -0.00011 0.00192 0.02424 0.02616 1.03813 D22 0.98527 -0.00016 0.00322 0.02408 0.02728 1.01255 D23 3.08566 0.00029 0.00210 0.02921 0.03132 3.11698 D24 -1.10645 -0.00003 0.00500 0.02480 0.02981 -1.07664 D25 -1.10227 0.00032 0.00392 0.02647 0.03037 -1.07190 D26 0.99812 0.00076 0.00279 0.03160 0.03440 1.03253 D27 3.08920 0.00045 0.00570 0.02719 0.03289 3.12209 D28 -1.06775 0.00011 -0.01313 0.02107 0.00797 -1.05977 D29 -3.11862 0.00089 -0.00525 0.03440 0.02909 -3.08953 D30 1.00090 -0.00038 0.00061 0.01327 0.01391 1.01481 D31 1.02095 0.00016 -0.01355 0.02230 0.00878 1.02973 D32 -1.02992 0.00094 -0.00567 0.03563 0.02990 -1.00003 D33 3.08960 -0.00033 0.00019 0.01449 0.01472 3.10432 D34 3.12722 -0.00022 -0.01521 0.01949 0.00432 3.13153 D35 1.07634 0.00055 -0.00732 0.03282 0.02544 1.10178 D36 -1.08732 -0.00071 -0.00146 0.01169 0.01026 -1.07706 D37 1.75762 0.00075 0.22093 -0.07042 0.15041 1.90803 D38 -2.50672 0.00082 0.22194 -0.07421 0.14795 -2.35877 D39 -0.32700 0.00002 0.23051 -0.08471 0.14569 -0.18131 Item Value Threshold Converged? Maximum Force 0.003970 0.000002 NO RMS Force 0.000765 0.000001 NO Maximum Displacement 0.186989 0.000006 NO RMS Displacement 0.031153 0.000004 NO Predicted change in Energy=-2.332769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426290 -1.461239 -0.000412 2 6 0 0.061461 -0.767829 1.250426 3 1 0 -0.386644 0.225369 1.298636 4 1 0 -0.242321 -1.357205 2.115639 5 1 0 1.145743 -0.686252 1.200188 6 6 0 -1.929325 -1.501072 -0.015023 7 1 0 -2.314419 -0.480813 -0.006362 8 1 0 -2.267143 -2.020694 -0.912508 9 1 0 -2.277395 -2.032300 0.871092 10 6 0 0.129830 -2.859581 -0.050156 11 1 0 -0.238542 -3.358067 -0.948299 12 1 0 1.216973 -2.801259 -0.063846 13 1 0 -0.202818 -3.402099 0.834731 14 6 0 0.056114 -0.660609 -1.234729 15 1 0 -0.397477 0.327502 -1.124788 16 1 0 -0.364732 -1.167978 -2.107599 17 8 0 1.427091 -0.559833 -1.233194 18 1 0 1.818030 -1.098878 -1.932957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511064 0.000000 3 H 2.129259 1.090671 0.000000 4 H 2.126579 1.090064 1.786858 0.000000 5 H 2.124460 1.088507 1.785764 1.793028 0.000000 6 C 1.503634 2.470270 2.661984 2.721469 3.405395 7 H 2.127512 2.703091 2.432700 3.092659 3.670244 8 H 2.129237 3.416189 3.670181 3.702673 4.229895 9 H 2.124199 2.685708 2.975702 2.479148 3.692969 10 C 1.505690 2.464065 3.406303 2.662010 2.705328 11 H 2.128778 3.410825 4.232218 3.659396 3.697410 12 H 2.121317 2.682788 3.686247 2.994158 2.464976 13 H 2.124697 2.679930 3.661628 2.413271 3.054178 14 C 1.548309 2.487472 2.720097 3.435007 2.667728 15 H 2.112972 2.655564 2.425600 3.655500 2.968963 16 H 2.128387 3.408532 3.680262 4.229246 3.668113 17 O 2.401521 2.841932 3.211906 3.825888 2.452853 18 H 2.983791 3.650898 4.130062 4.550045 3.230918 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 H 1.090691 1.787336 0.000000 9 H 1.090208 1.782809 1.783667 0.000000 10 C 2.467164 3.410984 2.681951 2.706995 0.000000 11 H 2.679213 3.670846 2.430035 3.037230 1.091259 12 H 3.404711 4.225932 3.669955 3.698109 1.088792 13 H 2.704960 3.701379 3.036866 2.486270 1.089956 14 C 2.477101 2.675937 2.711306 3.429472 2.498825 15 H 2.630936 2.361974 3.009110 3.617499 3.404466 16 H 2.633966 2.947655 2.403026 3.643889 2.709093 17 O 3.692614 3.938307 3.985514 4.507704 2.893321 18 H 4.228818 4.601186 4.310418 5.050393 3.081402 11 12 13 14 15 11 H 0.000000 12 H 1.791876 0.000000 13 H 1.783931 1.784448 0.000000 14 C 2.728579 2.702025 3.444630 0.000000 15 H 3.693214 3.677117 4.217527 1.092792 0.000000 16 H 2.481208 3.057176 3.697947 1.093817 1.789818 17 O 3.268885 2.536831 3.874454 1.374677 2.031788 18 H 3.209825 2.598643 4.129013 1.945238 2.756115 16 17 18 16 H 0.000000 17 O 2.084479 0.000000 18 H 2.190828 0.965956 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): 4.5535915 2.6822957 2.6768104 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 284.9530997294 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.012581 -0.008582 -0.002187 Rot= 0.999998 0.001301 0.000700 0.001506 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.394644852 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.000768040 -0.000678049 0.000969146 2 6 -0.000357366 -0.000194635 -0.000386065 3 1 0.000012125 -0.000086980 -0.000064393 4 1 0.000074957 0.000054106 -0.000006726 5 1 0.000058717 -0.000022379 -0.000077209 6 6 -0.000195129 0.000010102 -0.000098701 7 1 0.000019030 0.000108304 0.000045657 8 1 0.000023996 -0.000057870 -0.000077812 9 1 0.000144300 -0.000024566 -0.000015558 10 6 -0.000199667 0.000196160 0.000034632 11 1 0.000015153 0.000145667 0.000007609 12 1 0.000065989 0.000121179 0.000038181 13 1 -0.000015596 -0.000076099 -0.000015546 14 6 -0.001114481 0.000782475 -0.000413585 15 1 0.000160314 0.000583641 0.000374559 16 1 0.000361458 -0.000360138 -0.000248727 17 8 -0.000410103 0.000182621 -0.000067115 18 1 0.000588264 -0.000683540 0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114481 RMS 0.000345044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921091 RMS 0.000218145 Search for a local minimum. Step number 32 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 31 32 DE= -1.33D-04 DEPred=-2.33D-04 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 6.0000D-01 8.5522D-01 Trust test= 5.71D-01 RLast= 2.85D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00282 0.00457 0.00731 0.00765 Eigenvalues --- 0.04754 0.05187 0.05364 0.05622 0.06008 Eigenvalues --- 0.06111 0.06154 0.06176 0.06204 0.06235 Eigenvalues --- 0.06399 0.11019 0.13534 0.14507 0.14684 Eigenvalues --- 0.15320 0.15642 0.15940 0.15974 0.15996 Eigenvalues --- 0.16000 0.16265 0.16464 0.16848 0.18295 Eigenvalues --- 0.26581 0.30094 0.30943 0.31909 0.34979 Eigenvalues --- 0.35705 0.36968 0.37090 0.37196 0.37226 Eigenvalues --- 0.37230 0.37231 0.37281 0.37299 0.38294 Eigenvalues --- 0.39107 0.47577 0.55166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-1.31060058D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15139 0.23278 -0.38417 Iteration 1 RMS(Cart)= 0.03124120 RMS(Int)= 0.00386680 Iteration 2 RMS(Cart)= 0.00364678 RMS(Int)= 0.00006660 Iteration 3 RMS(Cart)= 0.00004163 RMS(Int)= 0.00004871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 -0.00063 -0.00181 -0.00122 -0.00303 2.85247 R2 2.84146 0.00001 -0.00019 -0.00080 -0.00098 2.84048 R3 2.84534 -0.00041 -0.00299 -0.00049 -0.00347 2.84187 R4 2.92588 0.00041 0.01172 0.00089 0.01261 2.93849 R5 2.06107 -0.00009 -0.00022 0.00001 -0.00022 2.06085 R6 2.05992 -0.00006 0.00017 -0.00031 -0.00014 2.05978 R7 2.05698 0.00006 0.00056 -0.00022 0.00034 2.05732 R8 2.06084 0.00010 0.00004 0.00010 0.00014 2.06098 R9 2.06111 0.00008 0.00028 -0.00024 0.00004 2.06115 R10 2.06020 -0.00005 0.00024 -0.00024 -0.00001 2.06019 R11 2.06218 -0.00008 0.00033 -0.00032 0.00001 2.06219 R12 2.05752 0.00007 0.00127 -0.00068 0.00059 2.05811 R13 2.05972 0.00003 0.00031 -0.00018 0.00013 2.05984 R14 2.06508 0.00050 -0.00143 0.00011 -0.00133 2.06375 R15 2.06701 0.00023 0.00021 -0.00018 0.00004 2.06705 R16 2.59776 0.00014 -0.00301 -0.00219 -0.00520 2.59256 R17 1.82539 0.00062 -0.00004 0.00132 0.00127 1.82667 A1 1.92075 0.00003 0.00131 0.00040 0.00170 1.92245 A2 1.91166 0.00002 0.00013 0.00063 0.00076 1.91242 A3 1.89869 -0.00002 -0.00181 0.00041 -0.00141 1.89729 A4 1.92226 0.00002 0.00121 -0.00118 0.00003 1.92230 A5 1.89378 -0.00002 0.00002 -0.00143 -0.00141 1.89237 A6 1.91646 -0.00004 -0.00091 0.00118 0.00028 1.91674 A7 1.89848 -0.00009 -0.00070 0.00074 0.00004 1.89852 A8 1.89544 0.00014 0.00183 0.00026 0.00208 1.89752 A9 1.89412 -0.00013 -0.00212 0.00093 -0.00118 1.89294 A10 1.92067 0.00001 0.00032 -0.00058 -0.00027 1.92040 A11 1.92096 0.00007 0.00000 -0.00081 -0.00081 1.92015 A12 1.93345 0.00000 0.00063 -0.00048 0.00016 1.93360 A13 1.90511 -0.00003 -0.00085 0.00005 -0.00081 1.90430 A14 1.90733 -0.00003 -0.00025 0.00015 -0.00010 1.90724 A15 1.90091 -0.00019 -0.00015 0.00010 -0.00005 1.90086 A16 1.92077 0.00007 0.00050 -0.00020 0.00030 1.92107 A17 1.91417 0.00010 0.00028 -0.00002 0.00027 1.91444 A18 1.91536 0.00008 0.00046 -0.00008 0.00038 1.91574 A19 1.90365 -0.00016 0.00042 0.00036 0.00077 1.90442 A20 1.89595 -0.00017 -0.00062 0.00187 0.00124 1.89719 A21 1.89939 0.00015 0.00283 -0.00065 0.00218 1.90157 A22 1.92962 0.00011 0.00152 -0.00044 0.00108 1.93070 A23 1.91537 0.00003 -0.00045 -0.00037 -0.00082 1.91455 A24 1.91942 0.00003 -0.00361 -0.00075 -0.00436 1.91505 A25 1.83179 0.00041 -0.00105 0.00017 -0.00069 1.83109 A26 1.85088 0.00018 -0.00070 -0.00190 -0.00276 1.84812 A27 1.92596 -0.00092 0.01638 -0.00181 0.01454 1.94050 A28 1.91771 0.00022 0.00470 0.00030 0.00496 1.92268 A29 1.92576 0.00014 -0.01734 0.00156 -0.01572 1.91004 A30 2.00271 -0.00001 -0.00086 0.00142 0.00034 2.00305 A31 1.94111 0.00061 0.00329 0.00198 0.00527 1.94639 D1 -0.97856 0.00000 0.00831 0.00641 0.01472 -0.96384 D2 1.11169 0.00005 0.00934 0.00629 0.01564 1.12733 D3 -3.06838 0.00005 0.00994 0.00642 0.01636 -3.05203 D4 -3.09424 -0.00006 0.00589 0.00722 0.01310 -3.08114 D5 -1.00400 -0.00002 0.00692 0.00710 0.01402 -0.98997 D6 1.09912 -0.00001 0.00752 0.00722 0.01474 1.11386 D7 1.09409 -0.00001 0.00801 0.00515 0.01316 1.10725 D8 -3.09885 0.00003 0.00904 0.00504 0.01408 -3.08477 D9 -0.99574 0.00003 0.00964 0.00516 0.01480 -0.98094 D10 1.05924 -0.00006 0.00288 0.00156 0.00444 1.06368 D11 -3.12254 -0.00001 0.00282 0.00143 0.00425 -3.11829 D12 -1.03027 -0.00004 0.00313 0.00149 0.00462 -1.02564 D13 -3.11461 0.00000 0.00467 0.00184 0.00651 -3.10810 D14 -1.01321 0.00005 0.00461 0.00171 0.00632 -1.00689 D15 1.07906 0.00002 0.00492 0.00177 0.00669 1.08576 D16 -1.01641 -0.00005 0.00431 0.00169 0.00600 -1.01041 D17 1.08499 0.00000 0.00424 0.00157 0.00581 1.09080 D18 -3.10592 -0.00003 0.00456 0.00162 0.00619 -3.09974 D19 3.12733 0.00009 0.00345 0.01200 0.01544 -3.14041 D20 -1.05143 0.00003 0.00516 0.01280 0.01796 -1.03347 D21 1.03813 0.00006 0.00208 0.01261 0.01469 1.05282 D22 1.01255 0.00003 0.00096 0.01185 0.01282 1.02537 D23 3.11698 -0.00003 0.00268 0.01266 0.01534 3.13232 D24 -1.07664 -0.00001 -0.00040 0.01247 0.01207 -1.06457 D25 -1.07190 0.00006 0.00075 0.01360 0.01436 -1.05754 D26 1.03253 0.00000 0.00247 0.01441 0.01688 1.04940 D27 3.12209 0.00003 -0.00061 0.01422 0.01360 3.13569 D28 -1.05977 0.00023 0.01410 0.00818 0.02227 -1.03750 D29 -3.08953 -0.00029 0.00956 0.00860 0.01820 -3.07133 D30 1.01481 0.00016 0.00150 0.00920 0.01066 1.02547 D31 1.02973 0.00024 0.01464 0.00806 0.02269 1.05242 D32 -1.00003 -0.00027 0.01009 0.00848 0.01862 -0.98141 D33 3.10432 0.00018 0.00204 0.00908 0.01108 3.11539 D34 3.13153 0.00023 0.01559 0.00646 0.02204 -3.12961 D35 1.10178 -0.00028 0.01104 0.00688 0.01796 1.11974 D36 -1.07706 0.00017 0.00299 0.00747 0.01042 -1.06664 D37 1.90803 -0.00048 -0.19416 -0.01417 -0.20811 1.69992 D38 -2.35877 -0.00044 -0.19552 -0.01411 -0.20981 -2.56858 D39 -0.18131 -0.00003 -0.20428 -0.01134 -0.21565 -0.39696 Item Value Threshold Converged? Maximum Force 0.000921 0.000002 NO RMS Force 0.000218 0.000001 NO Maximum Displacement 0.197948 0.000006 NO RMS Displacement 0.032220 0.000004 NO Predicted change in Energy=-1.067493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426584 -1.457521 -0.002662 2 6 0 0.062134 -0.765494 1.246629 3 1 0 -0.401485 0.219800 1.306346 4 1 0 -0.221287 -1.364543 2.112016 5 1 0 1.144356 -0.664933 1.184020 6 6 0 -1.928912 -1.504735 -0.014383 7 1 0 -2.318193 -0.485977 -0.007307 8 1 0 -2.265747 -2.027905 -0.910204 9 1 0 -2.272686 -2.035488 0.873687 10 6 0 0.135714 -2.851140 -0.059395 11 1 0 -0.221096 -3.343848 -0.965368 12 1 0 1.223057 -2.789244 -0.059284 13 1 0 -0.201333 -3.404816 0.816957 14 6 0 0.049306 -0.646129 -1.240862 15 1 0 -0.390297 0.345375 -1.113066 16 1 0 -0.388666 -1.143393 -2.111142 17 8 0 1.416794 -0.539220 -1.267781 18 1 0 1.813059 -1.203628 -1.847360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509462 0.000000 3 H 2.127801 1.090556 0.000000 4 H 2.126653 1.089991 1.786538 0.000000 5 H 2.122325 1.088686 1.785312 1.793212 0.000000 6 C 1.503115 2.469999 2.655444 2.730789 3.403882 7 H 2.126524 2.704893 2.428493 3.108122 3.666133 8 H 2.128730 3.415354 3.666162 3.708595 4.227561 9 H 2.123705 2.683907 2.962248 2.488346 3.694713 10 C 1.503853 2.461917 3.403602 2.655645 2.709786 11 H 2.127735 3.408968 4.229990 3.658954 3.696067 12 H 2.120851 2.673708 3.682177 2.971607 2.462660 13 H 2.124729 2.687016 3.662978 2.416670 3.074503 14 C 1.554981 2.490387 2.727877 3.439641 2.660741 15 H 2.117722 2.647052 2.422694 3.654249 2.941511 16 H 2.132088 3.408908 3.679359 4.232255 3.665675 17 O 2.416991 2.865059 3.241663 3.845451 2.470092 18 H 2.912623 3.581964 4.108067 4.454336 3.150654 6 7 8 9 10 6 C 0.000000 7 H 1.090623 0.000000 8 H 1.090715 1.787600 0.000000 9 H 1.090205 1.783033 1.783920 0.000000 10 C 2.465261 3.408573 2.677425 2.708564 0.000000 11 H 2.683904 3.671937 2.432148 3.050074 1.091266 12 H 3.403951 4.224712 3.670893 3.695782 1.089103 13 H 2.699252 3.698666 3.023372 2.483704 1.090023 14 C 2.480887 2.674389 2.716267 3.434134 2.503079 15 H 2.645250 2.372896 3.031654 3.627545 3.406555 16 H 2.626656 2.929401 2.397508 3.640682 2.720485 17 O 3.700942 3.942304 3.988126 4.520726 2.906258 18 H 4.177657 4.579090 4.265484 4.978896 2.953744 11 12 13 14 15 11 H 0.000000 12 H 1.792806 0.000000 13 H 1.783477 1.782025 0.000000 14 C 2.725197 2.714177 3.450767 0.000000 15 H 3.696053 3.679565 4.221922 1.092091 0.000000 16 H 2.486539 3.084898 3.704441 1.093836 1.792370 17 O 3.261912 2.561368 3.895652 1.371925 2.017925 18 H 3.081597 2.461604 4.000198 1.946656 2.791662 16 17 18 16 H 0.000000 17 O 2.082298 0.000000 18 H 2.218289 0.966630 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): 4.5508450 2.6754391 2.6669783 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 284.8172801593 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= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.009438 0.010745 -0.012680 Rot= 0.999996 -0.000247 -0.002243 -0.001714 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.394614795 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000652895 0.000257667 0.000586665 2 6 -0.000125235 -0.000035686 -0.000158591 3 1 0.000016543 -0.000018121 0.000001967 4 1 0.000037053 0.000010668 0.000057587 5 1 0.000036989 0.000025377 0.000020194 6 6 -0.000206767 0.000007544 -0.000095425 7 1 -0.000049625 0.000043144 0.000031620 8 1 -0.000037933 -0.000015454 -0.000054359 9 1 0.000031534 -0.000030576 0.000003138 10 6 -0.000039280 -0.000000655 -0.000113506 11 1 0.000039990 0.000034332 -0.000042925 12 1 0.000052283 -0.000100290 0.000142925 13 1 -0.000055863 -0.000026957 -0.000004133 14 6 -0.000565504 0.000328257 -0.000463556 15 1 0.000185968 0.000279540 -0.000016326 16 1 0.000053443 -0.000602273 -0.000244314 17 8 -0.000090621 -0.000415026 0.001351164 18 1 0.000064128 0.000258508 -0.001002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351164 RMS 0.000312360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600832 RMS 0.000143686 Search for a local minimum. Step number 33 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 31 32 33 DE= 3.01D-05 DEPred=-1.07D-05 R=-2.82D+00 Trust test=-2.82D+00 RLast= 3.76D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00372 0.00457 0.00668 0.00764 Eigenvalues --- 0.04871 0.05163 0.05354 0.05619 0.06082 Eigenvalues --- 0.06116 0.06157 0.06168 0.06226 0.06319 Eigenvalues --- 0.06516 0.10901 0.13479 0.14486 0.14832 Eigenvalues --- 0.15454 0.15673 0.15928 0.15971 0.15993 Eigenvalues --- 0.16005 0.16296 0.16415 0.16720 0.18318 Eigenvalues --- 0.27178 0.30320 0.31466 0.32305 0.35541 Eigenvalues --- 0.35629 0.36978 0.37166 0.37205 0.37224 Eigenvalues --- 0.37230 0.37232 0.37284 0.37634 0.38350 Eigenvalues --- 0.39226 0.47211 0.54631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.54558054D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39235 0.57737 0.01013 0.02015 Iteration 1 RMS(Cart)= 0.01966332 RMS(Int)= 0.00147348 Iteration 2 RMS(Cart)= 0.00148833 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85247 -0.00008 0.00190 -0.00150 0.00040 2.85287 R2 2.84048 0.00026 0.00068 0.00038 0.00106 2.84153 R3 2.84187 0.00009 0.00219 -0.00061 0.00158 2.84345 R4 2.93849 0.00011 -0.00816 0.00076 -0.00740 2.93109 R5 2.06085 -0.00002 0.00013 -0.00022 -0.00009 2.06076 R6 2.05978 0.00003 0.00009 -0.00013 -0.00004 2.05975 R7 2.05732 0.00004 -0.00020 0.00010 -0.00010 2.05722 R8 2.06098 0.00006 -0.00008 0.00007 -0.00001 2.06097 R9 2.06115 0.00006 -0.00001 0.00002 0.00001 2.06116 R10 2.06019 0.00001 0.00001 -0.00009 -0.00008 2.06011 R11 2.06219 0.00001 -0.00001 -0.00015 -0.00016 2.06203 R12 2.05811 0.00005 -0.00037 0.00013 -0.00023 2.05787 R13 2.05984 0.00003 -0.00007 0.00008 0.00001 2.05985 R14 2.06375 0.00018 0.00096 0.00074 0.00171 2.06546 R15 2.06705 0.00045 0.00000 0.00121 0.00120 2.06825 R16 2.59256 -0.00004 0.00352 0.00028 0.00380 2.59637 R17 1.82667 0.00045 -0.00078 0.00137 0.00059 1.82725 A1 1.92245 0.00005 -0.00109 0.00039 -0.00070 1.92175 A2 1.91242 0.00000 -0.00045 0.00071 0.00025 1.91267 A3 1.89729 0.00004 0.00086 0.00077 0.00162 1.89891 A4 1.92230 -0.00003 0.00001 -0.00091 -0.00090 1.92139 A5 1.89237 -0.00011 0.00090 -0.00123 -0.00033 1.89204 A6 1.91674 0.00006 -0.00020 0.00029 0.00009 1.91683 A7 1.89852 -0.00001 -0.00009 -0.00038 -0.00046 1.89805 A8 1.89752 0.00008 -0.00132 0.00091 -0.00041 1.89711 A9 1.89294 0.00003 0.00072 -0.00060 0.00012 1.89305 A10 1.92040 -0.00003 0.00022 0.00012 0.00034 1.92074 A11 1.92015 -0.00002 0.00054 -0.00023 0.00030 1.92045 A12 1.93360 -0.00005 -0.00009 0.00018 0.00009 1.93370 A13 1.90430 0.00005 0.00050 -0.00041 0.00009 1.90439 A14 1.90724 0.00003 0.00003 -0.00037 -0.00034 1.90689 A15 1.90086 -0.00007 -0.00004 -0.00102 -0.00106 1.89980 A16 1.92107 -0.00002 -0.00012 0.00073 0.00061 1.92167 A17 1.91444 0.00000 -0.00013 0.00056 0.00043 1.91487 A18 1.91574 0.00001 -0.00022 0.00048 0.00026 1.91599 A19 1.90442 -0.00004 -0.00059 -0.00062 -0.00120 1.90322 A20 1.89719 0.00016 -0.00093 0.00061 -0.00031 1.89688 A21 1.90157 -0.00004 -0.00135 0.00022 -0.00113 1.90044 A22 1.93070 -0.00002 -0.00066 0.00016 -0.00050 1.93020 A23 1.91455 0.00002 0.00056 0.00024 0.00080 1.91534 A24 1.91505 -0.00007 0.00291 -0.00061 0.00230 1.91735 A25 1.83109 0.00003 0.00062 0.00238 0.00297 1.83407 A26 1.84812 0.00013 0.00182 0.00015 0.00196 1.85008 A27 1.94050 -0.00027 -0.00973 -0.00160 -0.01134 1.92916 A28 1.92268 0.00017 -0.00295 0.00421 0.00127 1.92395 A29 1.91004 -0.00004 0.01030 -0.00236 0.00794 1.91798 A30 2.00305 -0.00001 -0.00048 -0.00222 -0.00269 2.00036 A31 1.94639 -0.00012 -0.00317 0.00159 -0.00158 1.94481 D1 -0.96384 0.00002 -0.00972 0.00546 -0.00426 -0.96810 D2 1.12733 0.00003 -0.01028 0.00592 -0.00436 1.12296 D3 -3.05203 0.00004 -0.01073 0.00631 -0.00442 -3.05645 D4 -3.08114 0.00003 -0.00874 0.00589 -0.00286 -3.08400 D5 -0.98997 0.00004 -0.00930 0.00635 -0.00296 -0.99293 D6 1.11386 0.00005 -0.00976 0.00674 -0.00302 1.11084 D7 1.10725 -0.00006 -0.00875 0.00465 -0.00410 1.10315 D8 -3.08477 -0.00005 -0.00931 0.00511 -0.00420 -3.08897 D9 -0.98094 -0.00004 -0.00977 0.00550 -0.00426 -0.98520 D10 1.06368 -0.00003 -0.00320 -0.00013 -0.00333 1.06035 D11 -3.11829 0.00000 -0.00303 0.00028 -0.00275 -3.12103 D12 -1.02564 -0.00002 -0.00331 0.00003 -0.00327 -1.02892 D13 -3.10810 -0.00002 -0.00446 0.00041 -0.00406 -3.11216 D14 -1.00689 0.00001 -0.00429 0.00082 -0.00347 -1.01036 D15 1.08576 -0.00001 -0.00457 0.00057 -0.00400 1.08176 D16 -1.01041 -0.00003 -0.00414 -0.00055 -0.00469 -1.01510 D17 1.09080 -0.00001 -0.00397 -0.00013 -0.00410 1.08670 D18 -3.09974 -0.00003 -0.00425 -0.00038 -0.00463 -3.10437 D19 -3.14041 0.00002 -0.01009 0.00958 -0.00051 -3.14093 D20 -1.03347 0.00007 -0.01180 0.00978 -0.00203 -1.03549 D21 1.05282 0.00005 -0.00962 0.00953 -0.00009 1.05273 D22 1.02537 -0.00002 -0.00845 0.00923 0.00077 1.02615 D23 3.13232 0.00003 -0.01016 0.00942 -0.00074 3.13158 D24 -1.06457 0.00001 -0.00798 0.00917 0.00119 -1.06338 D25 -1.05754 0.00010 -0.00944 0.01113 0.00169 -1.05586 D26 1.04940 0.00015 -0.01115 0.01133 0.00017 1.04957 D27 3.13569 0.00013 -0.00897 0.01107 0.00211 3.13780 D28 -1.03750 0.00017 -0.01445 0.01194 -0.00251 -1.04001 D29 -3.07133 -0.00009 -0.01221 0.00605 -0.00617 -3.07750 D30 1.02547 0.00000 -0.00687 0.00970 0.00283 1.02831 D31 1.05242 0.00019 -0.01475 0.01214 -0.00261 1.04981 D32 -0.98141 -0.00008 -0.01251 0.00624 -0.00627 -0.98768 D33 3.11539 0.00001 -0.00717 0.00990 0.00273 3.11812 D34 -3.12961 0.00011 -0.01431 0.01044 -0.00386 -3.13347 D35 1.11974 -0.00015 -0.01206 0.00455 -0.00752 1.11222 D36 -1.06664 -0.00006 -0.00672 0.00820 0.00148 -1.06516 D37 1.69992 0.00056 0.13328 0.00164 0.13490 1.83482 D38 -2.56858 0.00042 0.13444 0.00219 0.13667 -2.43192 D39 -0.39696 0.00060 0.13850 0.00425 0.14273 -0.25423 Item Value Threshold Converged? Maximum Force 0.000601 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.123156 0.000006 NO RMS Displacement 0.019609 0.000004 NO Predicted change in Energy=-1.064492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.425875 -1.458940 0.000181 2 6 0 0.060257 -0.765964 1.250212 3 1 0 -0.398867 0.221689 1.304592 4 1 0 -0.230739 -1.361494 2.115486 5 1 0 1.143236 -0.671148 1.192875 6 6 0 -1.928817 -1.503367 -0.015034 7 1 0 -2.316321 -0.483943 -0.006767 8 1 0 -2.264222 -2.024671 -0.912484 9 1 0 -2.274467 -2.035369 0.871507 10 6 0 0.132978 -2.855006 -0.052457 11 1 0 -0.223080 -3.347153 -0.958927 12 1 0 1.220344 -2.795774 -0.050666 13 1 0 -0.209275 -3.405353 0.823980 14 6 0 0.052821 -0.653699 -1.236043 15 1 0 -0.386562 0.339852 -1.115892 16 1 0 -0.378143 -1.155241 -2.108164 17 8 0 1.423514 -0.560234 -1.249030 18 1 0 1.811352 -1.147025 -1.912531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509674 0.000000 3 H 2.127612 1.090509 0.000000 4 H 2.126521 1.089970 1.786696 0.000000 5 H 2.122556 1.088632 1.785418 1.793209 0.000000 6 C 1.503675 2.470025 2.656686 2.728133 3.404282 7 H 2.127076 2.703268 2.427800 3.102210 3.666432 8 H 2.128973 3.415377 3.666212 3.707217 4.227923 9 H 2.123387 2.684352 2.966437 2.485642 3.693923 10 C 1.504689 2.462992 3.404481 2.657601 2.709374 11 H 2.127526 3.409269 4.229782 3.659907 3.695684 12 H 2.121261 2.675484 3.682887 2.975739 2.463002 13 H 2.124638 2.687136 3.663655 2.417811 3.072662 14 C 1.551067 2.488799 2.724913 3.437168 2.662508 15 H 2.117266 2.649702 2.423398 3.655224 2.948357 16 H 2.130641 3.409167 3.680118 4.231251 3.666851 17 O 2.405918 2.854295 3.233181 3.833868 2.460438 18 H 2.959889 3.635173 4.136221 4.521179 3.211913 6 7 8 9 10 6 C 0.000000 7 H 1.090620 0.000000 8 H 1.090721 1.787982 0.000000 9 H 1.090163 1.783266 1.784053 0.000000 10 C 2.465628 3.409265 2.678744 2.705791 0.000000 11 H 2.683285 3.672362 2.432565 3.046220 1.091181 12 H 3.404232 4.225457 3.671448 3.693552 1.088980 13 H 2.697836 3.696542 3.023971 2.478737 1.090027 14 C 2.477838 2.674466 2.711630 3.430313 2.500610 15 H 2.643463 2.373345 3.026211 3.627067 3.407042 16 H 2.628112 2.936502 2.396424 3.639933 2.715949 17 O 3.694641 3.941498 3.982115 4.510850 2.891929 18 H 4.209078 4.594486 4.287266 5.023339 3.032164 11 12 13 14 15 11 H 0.000000 12 H 1.792325 0.000000 13 H 1.783910 1.783368 0.000000 14 C 2.721692 2.712326 3.447316 0.000000 15 H 3.693965 3.680898 4.221504 1.092995 0.000000 16 H 2.479772 3.078930 3.699864 1.094472 1.794430 17 O 3.249978 2.544601 3.880473 1.373938 2.025897 18 H 3.144652 2.556209 4.083071 1.947675 2.770607 16 17 18 16 H 0.000000 17 O 2.082814 0.000000 18 H 2.198233 0.966941 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): 4.5527627 2.6806991 2.6746157 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 284.9207485804 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= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.007189 -0.007895 0.006200 Rot= 0.999998 0.000531 0.001327 0.001325 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.394701481 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.000032422 -0.000282130 0.000366910 2 6 -0.000050278 0.000050556 -0.000302741 3 1 -0.000013038 0.000018064 0.000042631 4 1 0.000041288 -0.000000429 0.000037347 5 1 0.000073651 -0.000042716 0.000034883 6 6 -0.000029746 0.000032932 0.000053631 7 1 -0.000064852 0.000021324 0.000005315 8 1 -0.000052091 -0.000016558 -0.000016640 9 1 -0.000045139 0.000009400 -0.000010163 10 6 0.000126877 0.000082040 -0.000011198 11 1 0.000017604 -0.000022379 -0.000012060 12 1 -0.000010829 0.000070334 -0.000036921 13 1 -0.000079306 -0.000002730 -0.000032098 14 6 -0.000042421 0.000207197 -0.000664015 15 1 -0.000100547 -0.000056222 0.000193668 16 1 0.000073053 0.000048773 0.000185534 17 8 0.000202529 -0.000144363 -0.000121494 18 1 -0.000079176 0.000026907 0.000287412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664015 RMS 0.000144232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385947 RMS 0.000084856 Search for a local minimum. Step number 34 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 31 32 33 34 DE= -8.67D-05 DEPred=-1.06D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2263D-01 Trust test= 8.14D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00392 0.00466 0.00687 0.00764 Eigenvalues --- 0.05040 0.05199 0.05351 0.05720 0.06077 Eigenvalues --- 0.06126 0.06164 0.06179 0.06230 0.06325 Eigenvalues --- 0.06484 0.10748 0.13610 0.14500 0.14827 Eigenvalues --- 0.15479 0.15708 0.15946 0.15985 0.15994 Eigenvalues --- 0.16009 0.16303 0.16547 0.16649 0.18355 Eigenvalues --- 0.27522 0.29898 0.31690 0.32165 0.35135 Eigenvalues --- 0.35654 0.36977 0.37165 0.37211 0.37225 Eigenvalues --- 0.37231 0.37236 0.37283 0.37463 0.38403 Eigenvalues --- 0.39243 0.47518 0.55407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.53427509D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87641 0.18679 -0.15407 -0.01564 0.10652 Iteration 1 RMS(Cart)= 0.00247400 RMS(Int)= 0.00002575 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85287 -0.00013 0.00018 -0.00041 -0.00022 2.85265 R2 2.84153 0.00019 0.00002 0.00049 0.00051 2.84204 R3 2.84345 -0.00009 0.00024 -0.00021 0.00003 2.84348 R4 2.93109 0.00015 -0.00128 0.00115 -0.00013 2.93097 R5 2.06076 0.00002 0.00002 0.00007 0.00009 2.06085 R6 2.05975 0.00002 -0.00002 0.00011 0.00009 2.05983 R7 2.05722 0.00007 -0.00005 0.00018 0.00013 2.05735 R8 2.06097 0.00004 0.00001 0.00011 0.00013 2.06110 R9 2.06116 0.00004 -0.00001 0.00013 0.00012 2.06128 R10 2.06011 0.00000 -0.00002 0.00006 0.00003 2.06014 R11 2.06203 0.00001 -0.00004 0.00011 0.00007 2.06210 R12 2.05787 -0.00001 -0.00016 0.00009 -0.00007 2.05781 R13 2.05985 0.00000 -0.00002 0.00006 0.00004 2.05989 R14 2.06546 0.00001 0.00029 -0.00009 0.00020 2.06566 R15 2.06825 -0.00020 -0.00014 -0.00019 -0.00033 2.06792 R16 2.59637 0.00011 0.00048 0.00013 0.00061 2.59697 R17 1.82725 -0.00024 0.00000 -0.00030 -0.00031 1.82695 A1 1.92175 0.00000 -0.00015 0.00027 0.00012 1.92187 A2 1.91267 0.00003 0.00002 0.00012 0.00013 1.91281 A3 1.89891 -0.00007 0.00001 -0.00053 -0.00052 1.89839 A4 1.92139 0.00004 -0.00001 0.00046 0.00045 1.92184 A5 1.89204 0.00006 0.00005 0.00028 0.00032 1.89236 A6 1.91683 -0.00007 0.00009 -0.00061 -0.00052 1.91631 A7 1.89805 0.00005 0.00004 0.00022 0.00026 1.89832 A8 1.89711 0.00004 -0.00023 0.00026 0.00003 1.89714 A9 1.89305 0.00000 0.00026 -0.00019 0.00006 1.89312 A10 1.92074 -0.00004 0.00001 -0.00013 -0.00011 1.92063 A11 1.92045 0.00000 0.00001 0.00024 0.00024 1.92070 A12 1.93370 -0.00005 -0.00009 -0.00039 -0.00048 1.93322 A13 1.90439 0.00006 0.00009 0.00017 0.00027 1.90466 A14 1.90689 0.00004 0.00001 0.00009 0.00010 1.90699 A15 1.89980 0.00005 -0.00001 0.00016 0.00014 1.89994 A16 1.92167 -0.00005 -0.00001 -0.00008 -0.00009 1.92158 A17 1.91487 -0.00005 -0.00002 -0.00020 -0.00022 1.91465 A18 1.91599 -0.00005 -0.00006 -0.00014 -0.00020 1.91580 A19 1.90322 0.00005 -0.00013 0.00008 -0.00005 1.90316 A20 1.89688 -0.00010 -0.00016 -0.00024 -0.00040 1.89648 A21 1.90044 -0.00003 -0.00025 -0.00014 -0.00038 1.90005 A22 1.93020 0.00001 -0.00013 0.00007 -0.00006 1.93014 A23 1.91534 -0.00002 0.00005 -0.00014 -0.00009 1.91525 A24 1.91735 0.00008 0.00060 0.00037 0.00097 1.91832 A25 1.83407 -0.00009 0.00019 -0.00097 -0.00083 1.83324 A26 1.85008 0.00005 0.00001 0.00015 0.00019 1.85028 A27 1.92916 -0.00039 -0.00230 -0.00018 -0.00248 1.92669 A28 1.92395 0.00004 -0.00045 0.00095 0.00051 1.92446 A29 1.91798 0.00021 0.00247 -0.00049 0.00196 1.91994 A30 2.00036 0.00014 -0.00009 0.00044 0.00040 2.00077 A31 1.94481 0.00002 0.00006 -0.00008 -0.00002 1.94479 D1 -0.96810 0.00002 -0.00159 0.00178 0.00019 -0.96791 D2 1.12296 0.00003 -0.00169 0.00191 0.00022 1.12319 D3 -3.05645 -0.00001 -0.00178 0.00148 -0.00030 -3.05675 D4 -3.08400 -0.00005 -0.00149 0.00096 -0.00053 -3.08452 D5 -0.99293 -0.00004 -0.00158 0.00109 -0.00049 -0.99342 D6 1.11084 -0.00008 -0.00168 0.00066 -0.00101 1.10983 D7 1.10315 0.00005 -0.00162 0.00196 0.00034 1.10349 D8 -3.08897 0.00006 -0.00171 0.00209 0.00038 -3.08860 D9 -0.98520 0.00002 -0.00180 0.00166 -0.00014 -0.98535 D10 1.06035 -0.00004 -0.00087 0.00000 -0.00088 1.05948 D11 -3.12103 -0.00003 -0.00082 0.00006 -0.00076 -3.12179 D12 -1.02892 -0.00003 -0.00090 0.00004 -0.00086 -1.02977 D13 -3.11216 0.00003 -0.00096 0.00062 -0.00034 -3.11250 D14 -1.01036 0.00003 -0.00091 0.00068 -0.00023 -1.01059 D15 1.08176 0.00003 -0.00099 0.00066 -0.00032 1.08143 D16 -1.01510 0.00001 -0.00082 0.00031 -0.00051 -1.01561 D17 1.08670 0.00001 -0.00077 0.00038 -0.00040 1.08630 D18 -3.10437 0.00001 -0.00085 0.00036 -0.00049 -3.10486 D19 -3.14093 0.00006 -0.00107 0.00310 0.00202 -3.13890 D20 -1.03549 0.00004 -0.00140 0.00308 0.00168 -1.03382 D21 1.05273 0.00007 -0.00092 0.00331 0.00239 1.05512 D22 1.02615 0.00002 -0.00089 0.00239 0.00150 1.02765 D23 3.13158 0.00000 -0.00121 0.00237 0.00116 3.13274 D24 -1.06338 0.00003 -0.00073 0.00260 0.00187 -1.06151 D25 -1.05586 -0.00004 -0.00099 0.00215 0.00115 -1.05471 D26 1.04957 -0.00006 -0.00132 0.00213 0.00081 1.05038 D27 3.13780 -0.00003 -0.00084 0.00236 0.00152 3.13932 D28 -1.04001 -0.00001 -0.00258 0.00061 -0.00197 -1.04198 D29 -3.07750 -0.00004 -0.00216 -0.00009 -0.00226 -3.07976 D30 1.02831 -0.00001 -0.00077 -0.00062 -0.00138 1.02692 D31 1.04981 -0.00002 -0.00273 0.00079 -0.00194 1.04787 D32 -0.98768 -0.00004 -0.00231 0.00009 -0.00223 -0.98991 D33 3.11812 -0.00002 -0.00092 -0.00044 -0.00135 3.11677 D34 -3.13347 0.00003 -0.00266 0.00116 -0.00151 -3.13498 D35 1.11222 0.00000 -0.00224 0.00045 -0.00180 1.11042 D36 -1.06516 0.00003 -0.00085 -0.00007 -0.00092 -1.06608 D37 1.83482 -0.00007 0.01665 0.00066 0.01725 1.85207 D38 -2.43192 -0.00028 0.01683 -0.00091 0.01596 -2.41595 D39 -0.25423 0.00006 0.01825 0.00030 0.01855 -0.23568 Item Value Threshold Converged? Maximum Force 0.000386 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.015393 0.000006 NO RMS Displacement 0.002478 0.000004 NO Predicted change in Energy=-4.688729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426196 -1.459432 0.000382 2 6 0 0.060626 -0.765880 1.249682 3 1 0 -0.397928 0.222104 1.303799 4 1 0 -0.230304 -1.360720 2.115511 5 1 0 1.143747 -0.671982 1.192199 6 6 0 -1.929431 -1.503071 -0.014580 7 1 0 -2.316693 -0.483486 -0.006105 8 1 0 -2.265386 -2.024186 -0.912010 9 1 0 -2.275364 -2.034986 0.871925 10 6 0 0.132536 -2.855570 -0.052051 11 1 0 -0.222495 -3.347316 -0.959184 12 1 0 1.219849 -2.796044 -0.049222 13 1 0 -0.211406 -3.405969 0.823716 14 6 0 0.053190 -0.655010 -1.236022 15 1 0 -0.387588 0.338118 -1.116535 16 1 0 -0.375966 -1.157705 -2.108153 17 8 0 1.424324 -0.562825 -1.245083 18 1 0 1.812617 -1.138879 -1.917430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509557 0.000000 3 H 2.127736 1.090556 0.000000 4 H 2.126473 1.090016 1.786703 0.000000 5 H 2.122552 1.088702 1.785667 1.793009 0.000000 6 C 1.503943 2.470250 2.657039 2.728477 3.404621 7 H 2.127556 2.703404 2.428037 3.102227 3.666894 8 H 2.129325 3.415637 3.666474 3.707779 4.228278 9 H 2.123740 2.685178 2.967446 2.486647 3.694682 10 C 1.504703 2.463024 3.404673 2.657923 2.709015 11 H 2.127526 3.409261 4.229968 3.660652 3.694926 12 H 2.120956 2.674418 3.681995 2.974755 2.461413 13 H 2.124387 2.688033 3.664449 2.419119 3.073582 14 C 1.551000 2.488187 2.724616 3.436739 2.661928 15 H 2.116644 2.649282 2.423135 3.654711 2.948821 16 H 2.130606 3.408695 3.680459 4.231049 3.665758 17 O 2.404062 2.850396 3.230096 3.829886 2.455806 18 H 2.965306 3.638571 4.137040 4.526296 3.214837 6 7 8 9 10 6 C 0.000000 7 H 1.090687 0.000000 8 H 1.090783 1.788031 0.000000 9 H 1.090181 1.783198 1.783995 0.000000 10 C 2.466245 3.409930 2.679694 2.706488 0.000000 11 H 2.684613 3.673629 2.434399 3.047859 1.091215 12 H 3.404547 4.225744 3.672469 3.693810 1.088944 13 H 2.697290 3.696180 3.023392 2.478274 1.090048 14 C 2.478289 2.675531 2.712088 3.430734 2.500109 15 H 2.642264 2.372664 3.024639 3.626195 3.406361 16 H 2.629749 2.939320 2.398220 3.641181 2.714567 17 O 3.694032 3.941646 3.982521 4.509620 2.889415 18 H 4.213834 4.597163 4.292405 5.029423 3.041272 11 12 13 14 15 11 H 0.000000 12 H 1.792286 0.000000 13 H 1.783899 1.783962 0.000000 14 C 2.720505 2.711754 3.446782 0.000000 15 H 3.692484 3.680487 4.220640 1.093100 0.000000 16 H 2.477515 3.077333 3.698328 1.094298 1.794694 17 O 3.247636 2.541488 3.878017 1.374259 2.027621 18 H 3.152318 2.566666 4.092707 1.947826 2.768367 16 17 18 16 H 0.000000 17 O 2.083222 0.000000 18 H 2.196958 0.966778 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): 4.5535830 2.6819189 2.6759856 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 284.9422637705 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000843 -0.001112 0.001027 Rot= 1.000000 0.000039 0.000194 0.000185 Ang= 0.03 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) = -289.394697446 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000086085 -0.000228801 0.000166892 2 6 -0.000018473 0.000019598 -0.000143322 3 1 0.000002490 -0.000010055 0.000019391 4 1 0.000017520 0.000006113 0.000011398 5 1 0.000007844 -0.000024351 0.000023139 6 6 0.000025148 0.000016177 0.000027013 7 1 -0.000006048 -0.000006465 -0.000003306 8 1 -0.000010131 -0.000002945 0.000003631 9 1 -0.000003703 0.000010313 -0.000007290 10 6 0.000022256 0.000060630 0.000025980 11 1 0.000015493 -0.000009356 0.000010450 12 1 -0.000017023 0.000032018 -0.000024790 13 1 -0.000011074 -0.000016143 -0.000032262 14 6 -0.000001909 0.000141809 -0.000248781 15 1 -0.000021874 -0.000032414 0.000094442 16 1 0.000069407 0.000068378 0.000084610 17 8 0.000053922 0.000090674 -0.000261621 18 1 -0.000037760 -0.000115183 0.000254425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261621 RMS 0.000084960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183697 RMS 0.000045086 Search for a local minimum. Step number 35 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 31 32 33 34 35 DE= 4.03D-06 DEPred=-4.69D-06 R=-8.60D-01 Trust test=-8.60D-01 RLast= 3.11D-02 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00362 0.00403 0.00684 0.00760 Eigenvalues --- 0.04955 0.05258 0.05335 0.05830 0.06019 Eigenvalues --- 0.06127 0.06162 0.06194 0.06205 0.06337 Eigenvalues --- 0.06428 0.10529 0.13602 0.14507 0.14817 Eigenvalues --- 0.15477 0.15799 0.15951 0.15994 0.16005 Eigenvalues --- 0.16015 0.16367 0.16501 0.16634 0.18358 Eigenvalues --- 0.27837 0.28394 0.31844 0.32332 0.34677 Eigenvalues --- 0.35667 0.37009 0.37168 0.37213 0.37227 Eigenvalues --- 0.37231 0.37239 0.37276 0.37468 0.38559 Eigenvalues --- 0.39169 0.47569 0.55861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.18588252D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33596 -0.40914 0.22095 -0.13290 -0.01488 Iteration 1 RMS(Cart)= 0.00518085 RMS(Int)= 0.00008503 Iteration 2 RMS(Cart)= 0.00008566 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85265 -0.00007 -0.00053 -0.00003 -0.00055 2.85209 R2 2.84204 -0.00001 -0.00010 -0.00005 -0.00015 2.84189 R3 2.84348 -0.00006 -0.00057 0.00003 -0.00053 2.84294 R4 2.93097 0.00016 0.00228 0.00029 0.00257 2.93354 R5 2.06085 -0.00001 0.00002 -0.00003 -0.00001 2.06084 R6 2.05983 0.00000 0.00000 0.00005 0.00005 2.05988 R7 2.05735 0.00000 0.00008 -0.00003 0.00005 2.05740 R8 2.06110 0.00000 0.00006 -0.00003 0.00003 2.06113 R9 2.06128 0.00000 0.00003 0.00001 0.00004 2.06132 R10 2.06014 -0.00001 0.00001 0.00000 0.00001 2.06015 R11 2.06210 -0.00001 0.00003 0.00001 0.00004 2.06214 R12 2.05781 -0.00002 0.00004 -0.00001 0.00004 2.05784 R13 2.05989 -0.00001 0.00001 -0.00001 0.00001 2.05990 R14 2.06566 -0.00001 -0.00031 -0.00007 -0.00038 2.06528 R15 2.06792 -0.00013 -0.00021 -0.00005 -0.00026 2.06766 R16 2.59697 0.00002 -0.00098 0.00007 -0.00091 2.59607 R17 1.82695 -0.00012 0.00005 -0.00008 -0.00004 1.82691 A1 1.92187 -0.00001 0.00034 -0.00001 0.00033 1.92220 A2 1.91281 0.00001 0.00013 -0.00001 0.00012 1.91293 A3 1.89839 -0.00002 -0.00044 -0.00001 -0.00044 1.89795 A4 1.92184 0.00002 0.00016 0.00007 0.00023 1.92207 A5 1.89236 0.00003 -0.00010 -0.00002 -0.00012 1.89224 A6 1.91631 -0.00003 -0.00009 -0.00003 -0.00012 1.91619 A7 1.89832 0.00002 0.00019 0.00003 0.00023 1.89854 A8 1.89714 0.00002 0.00032 -0.00001 0.00031 1.89745 A9 1.89312 0.00001 -0.00009 0.00012 0.00003 1.89315 A10 1.92063 -0.00002 -0.00015 -0.00006 -0.00021 1.92042 A11 1.92070 0.00000 -0.00009 0.00005 -0.00004 1.92066 A12 1.93322 -0.00003 -0.00017 -0.00013 -0.00030 1.93292 A13 1.90466 0.00001 -0.00001 -0.00003 -0.00004 1.90461 A14 1.90699 0.00001 0.00007 0.00002 0.00009 1.90708 A15 1.89994 0.00001 0.00017 -0.00004 0.00013 1.90008 A16 1.92158 -0.00001 -0.00009 0.00000 -0.00009 1.92150 A17 1.91465 -0.00001 -0.00009 0.00002 -0.00007 1.91458 A18 1.91580 -0.00001 -0.00005 0.00004 -0.00002 1.91578 A19 1.90316 0.00002 0.00025 0.00002 0.00027 1.90343 A20 1.89648 -0.00005 0.00021 -0.00001 0.00020 1.89668 A21 1.90005 0.00003 0.00020 0.00018 0.00038 1.90043 A22 1.93014 0.00000 0.00013 -0.00009 0.00003 1.93017 A23 1.91525 -0.00003 -0.00023 -0.00013 -0.00036 1.91489 A24 1.91832 0.00002 -0.00053 0.00004 -0.00050 1.91782 A25 1.83324 0.00001 -0.00069 0.00012 -0.00058 1.83266 A26 1.85028 -0.00001 -0.00056 -0.00016 -0.00071 1.84957 A27 1.92669 -0.00012 0.00217 0.00008 0.00226 1.92895 A28 1.92446 0.00002 0.00060 0.00026 0.00086 1.92533 A29 1.91994 0.00007 -0.00213 0.00009 -0.00205 1.91789 A30 2.00077 0.00002 0.00059 -0.00035 0.00025 2.00101 A31 1.94479 0.00000 0.00075 -0.00055 0.00020 1.94499 D1 -0.96791 0.00001 0.00278 -0.00030 0.00247 -0.96544 D2 1.12319 0.00001 0.00290 -0.00036 0.00253 1.12572 D3 -3.05675 -0.00001 0.00282 -0.00046 0.00237 -3.05438 D4 -3.08452 -0.00002 0.00228 -0.00038 0.00190 -3.08262 D5 -0.99342 -0.00002 0.00240 -0.00044 0.00196 -0.99146 D6 1.10983 -0.00004 0.00233 -0.00053 0.00180 1.11162 D7 1.10349 0.00002 0.00258 -0.00034 0.00225 1.10573 D8 -3.08860 0.00003 0.00270 -0.00039 0.00231 -3.08629 D9 -0.98535 0.00001 0.00263 -0.00049 0.00214 -0.98320 D10 1.05948 -0.00001 0.00084 0.00020 0.00104 1.06051 D11 -3.12179 -0.00001 0.00077 0.00019 0.00096 -3.12083 D12 -1.02977 -0.00001 0.00086 0.00022 0.00107 -1.02870 D13 -3.11250 0.00001 0.00132 0.00023 0.00155 -3.11095 D14 -1.01059 0.00001 0.00125 0.00022 0.00147 -1.00912 D15 1.08143 0.00001 0.00134 0.00025 0.00159 1.08302 D16 -1.01561 0.00000 0.00124 0.00022 0.00146 -1.01415 D17 1.08630 0.00000 0.00117 0.00021 0.00138 1.08768 D18 -3.10486 0.00001 0.00125 0.00024 0.00150 -3.10337 D19 -3.13890 0.00003 0.00335 0.00079 0.00414 -3.13476 D20 -1.03382 0.00001 0.00378 0.00068 0.00446 -1.02936 D21 1.05512 0.00002 0.00337 0.00083 0.00420 1.05932 D22 1.02765 0.00002 0.00275 0.00076 0.00351 1.03116 D23 3.13274 0.00000 0.00318 0.00065 0.00383 3.13657 D24 -1.06151 0.00001 0.00277 0.00080 0.00356 -1.05794 D25 -1.05471 -0.00001 0.00284 0.00076 0.00359 -1.05111 D26 1.05038 -0.00003 0.00326 0.00065 0.00391 1.05429 D27 3.13932 -0.00002 0.00286 0.00080 0.00365 -3.14022 D28 -1.04198 -0.00001 0.00293 -0.00043 0.00250 -1.03948 D29 -3.07976 -0.00003 0.00281 -0.00070 0.00211 -3.07765 D30 1.02692 0.00001 0.00111 -0.00022 0.00090 1.02782 D31 1.04787 -0.00001 0.00302 -0.00045 0.00257 1.05044 D32 -0.98991 -0.00003 0.00291 -0.00073 0.00218 -0.98773 D33 3.11677 0.00001 0.00120 -0.00024 0.00096 3.11774 D34 -3.13498 0.00001 0.00310 -0.00040 0.00270 -3.13228 D35 1.11042 -0.00001 0.00298 -0.00067 0.00230 1.11273 D36 -1.06608 0.00004 0.00128 -0.00019 0.00109 -1.06499 D37 1.85207 -0.00016 -0.03259 -0.00030 -0.03290 1.81917 D38 -2.41595 -0.00018 -0.03344 -0.00006 -0.03350 -2.44945 D39 -0.23568 -0.00009 -0.03391 0.00009 -0.03382 -0.26950 Item Value Threshold Converged? Maximum Force 0.000184 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.031524 0.000006 NO RMS Displacement 0.005173 0.000004 NO Predicted change in Energy=-7.656506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426337 -1.458911 0.000065 2 6 0 0.060940 -0.765492 1.248907 3 1 0 -0.399914 0.221300 1.305073 4 1 0 -0.226665 -1.361751 2.114904 5 1 0 1.143748 -0.668846 1.189582 6 6 0 -1.929469 -1.503548 -0.014253 7 1 0 -2.317357 -0.484181 -0.006470 8 1 0 -2.265543 -2.025559 -0.911140 9 1 0 -2.274834 -2.034901 0.872817 10 6 0 0.133522 -2.854246 -0.053599 11 1 0 -0.218432 -3.344687 -0.962659 12 1 0 1.220806 -2.794119 -0.047269 13 1 0 -0.212297 -3.407027 0.819931 14 6 0 0.052193 -0.652661 -1.237187 15 1 0 -0.387246 0.340506 -1.114944 16 1 0 -0.379210 -1.154255 -2.108668 17 8 0 1.422708 -0.558899 -1.250230 18 1 0 1.811522 -1.155561 -1.904019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509263 0.000000 3 H 2.127641 1.090550 0.000000 4 H 2.126465 1.090043 1.786587 0.000000 5 H 2.122338 1.088730 1.785663 1.792867 0.000000 6 C 1.503862 2.470228 2.656174 2.730010 3.404498 7 H 2.127463 2.703960 2.427846 3.105052 3.666591 8 H 2.129334 3.415566 3.666136 3.708720 4.228116 9 H 2.123771 2.684899 2.965235 2.488153 3.695017 10 C 1.504421 2.462658 3.404340 2.657007 2.709618 11 H 2.127490 3.409006 4.229872 3.661079 3.694293 12 H 2.120872 2.672207 3.680804 2.970159 2.460188 13 H 2.124417 2.690054 3.665423 2.420809 3.077846 14 C 1.552361 2.488668 2.726041 3.437599 2.661008 15 H 2.117233 2.647998 2.422984 3.654502 2.945093 16 H 2.131148 3.408545 3.680518 4.231417 3.665171 17 O 2.406704 2.853555 3.234228 3.832640 2.458167 18 H 2.953907 3.627345 4.133336 4.510927 3.202058 6 7 8 9 10 6 C 0.000000 7 H 1.090701 0.000000 8 H 1.090802 1.788005 0.000000 9 H 1.090186 1.783168 1.784005 0.000000 10 C 2.466143 3.409727 2.679106 2.707351 0.000000 11 H 2.686431 3.674545 2.435860 3.051770 1.091235 12 H 3.404540 4.225645 3.673089 3.693571 1.088964 13 H 2.695881 3.695571 3.020079 2.477819 1.090051 14 C 2.479226 2.675410 2.713496 3.431874 2.500895 15 H 2.643957 2.373637 3.027838 3.627222 3.406479 16 H 2.629046 2.936776 2.398228 3.641178 2.715911 17 O 3.695549 3.942157 3.983625 4.511953 2.891807 18 H 4.205630 4.593374 4.285460 5.018203 3.020806 11 12 13 14 15 11 H 0.000000 12 H 1.792337 0.000000 13 H 1.783690 1.783669 0.000000 14 C 2.719487 2.714296 3.447931 0.000000 15 H 3.692200 3.681255 4.221180 1.092901 0.000000 16 H 2.477333 3.081976 3.698586 1.094159 1.794955 17 O 3.246022 2.546388 3.882092 1.373780 2.025627 18 H 3.130359 2.545847 4.072450 1.947514 2.774066 16 17 18 16 H 0.000000 17 O 2.082853 0.000000 18 H 2.200271 0.966759 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): 4.5530597 2.6806783 2.6742370 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 284.9151159699 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001581 0.001878 -0.001820 Rot= 1.000000 -0.000067 -0.000356 -0.000295 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-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) = -289.394706100 A.U. after 9 cycles NFock= 9 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 -0.000046655 -0.000047978 0.000051067 2 6 -0.000002029 0.000008161 -0.000013238 3 1 0.000004968 -0.000005714 0.000006264 4 1 0.000004199 0.000004418 0.000003548 5 1 -0.000002421 -0.000006660 0.000006702 6 6 0.000015579 0.000004443 0.000006842 7 1 -0.000002316 -0.000010662 -0.000002443 8 1 -0.000002581 0.000002482 0.000008281 9 1 -0.000003590 0.000004174 -0.000003035 10 6 -0.000000797 0.000018410 -0.000004871 11 1 0.000003847 -0.000007037 0.000004214 12 1 0.000001424 0.000000307 -0.000000797 13 1 0.000002901 -0.000003176 -0.000009962 14 6 0.000030063 0.000020104 -0.000073083 15 1 0.000011147 -0.000008828 0.000017398 16 1 0.000005445 0.000011287 0.000001591 17 8 -0.000008302 0.000035280 -0.000036019 18 1 -0.000010879 -0.000019011 0.000037539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073083 RMS 0.000019488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070092 RMS 0.000010298 Search for a local minimum. Step number 36 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 31 32 33 34 35 36 DE= -8.65D-06 DEPred=-7.66D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 4.2426D-01 1.8008D-01 Trust test= 1.13D+00 RLast= 6.00D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 -1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00346 0.00413 0.00688 0.00748 Eigenvalues --- 0.04843 0.05254 0.05321 0.05730 0.05901 Eigenvalues --- 0.06126 0.06157 0.06163 0.06192 0.06286 Eigenvalues --- 0.06376 0.10329 0.13606 0.14487 0.14812 Eigenvalues --- 0.15443 0.15739 0.15943 0.15989 0.15997 Eigenvalues --- 0.16052 0.16329 0.16426 0.16651 0.18304 Eigenvalues --- 0.27210 0.28457 0.31856 0.32325 0.34696 Eigenvalues --- 0.35663 0.37017 0.37169 0.37212 0.37224 Eigenvalues --- 0.37230 0.37245 0.37278 0.37599 0.39037 Eigenvalues --- 0.39135 0.47404 0.55818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.35552629D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23585 -0.25915 0.01717 -0.00399 0.01012 Iteration 1 RMS(Cart)= 0.00104228 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85209 0.00000 -0.00010 0.00002 -0.00008 2.85202 R2 2.84189 -0.00001 -0.00004 -0.00001 -0.00005 2.84183 R3 2.84294 0.00000 -0.00010 -0.00001 -0.00011 2.84283 R4 2.93354 0.00007 0.00053 0.00021 0.00073 2.93427 R5 2.06084 -0.00001 0.00000 -0.00001 -0.00002 2.06082 R6 2.05988 0.00000 0.00001 0.00000 0.00001 2.05990 R7 2.05740 0.00000 0.00001 0.00000 0.00000 2.05741 R8 2.06113 -0.00001 0.00000 -0.00002 -0.00002 2.06111 R9 2.06132 -0.00001 0.00001 -0.00001 -0.00001 2.06131 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06214 0.00000 0.00001 0.00001 0.00001 2.06215 R12 2.05784 0.00000 0.00001 0.00003 0.00003 2.05787 R13 2.05990 -0.00001 0.00000 0.00000 0.00000 2.05989 R14 2.06528 -0.00001 -0.00009 -0.00002 -0.00011 2.06518 R15 2.06766 -0.00001 -0.00006 0.00006 0.00000 2.06766 R16 2.59607 -0.00002 -0.00020 -0.00006 -0.00026 2.59581 R17 1.82691 -0.00002 -0.00002 0.00002 0.00000 1.82691 A1 1.92220 0.00000 0.00006 0.00001 0.00008 1.92227 A2 1.91293 0.00000 0.00002 0.00000 0.00002 1.91295 A3 1.89795 0.00000 -0.00009 0.00003 -0.00006 1.89788 A4 1.92207 0.00001 0.00005 0.00002 0.00007 1.92214 A5 1.89224 0.00001 -0.00002 0.00002 0.00000 1.89224 A6 1.91619 -0.00001 -0.00002 -0.00008 -0.00010 1.91609 A7 1.89854 0.00001 0.00005 0.00002 0.00007 1.89861 A8 1.89745 0.00001 0.00005 0.00004 0.00009 1.89754 A9 1.89315 0.00000 0.00002 -0.00003 -0.00001 1.89314 A10 1.92042 -0.00001 -0.00005 -0.00001 -0.00006 1.92036 A11 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A12 1.93292 -0.00001 -0.00006 -0.00001 -0.00007 1.93284 A13 1.90461 0.00001 -0.00001 0.00003 0.00002 1.90463 A14 1.90708 0.00000 0.00002 0.00001 0.00003 1.90711 A15 1.90008 0.00001 0.00003 0.00003 0.00006 1.90014 A16 1.92150 -0.00001 -0.00002 -0.00002 -0.00004 1.92145 A17 1.91458 -0.00001 -0.00002 -0.00002 -0.00004 1.91454 A18 1.91578 -0.00001 0.00000 -0.00002 -0.00003 1.91575 A19 1.90343 0.00001 0.00006 0.00004 0.00010 1.90354 A20 1.89668 0.00000 0.00005 0.00003 0.00007 1.89676 A21 1.90043 0.00001 0.00008 -0.00001 0.00008 1.90051 A22 1.93017 0.00000 0.00000 0.00001 0.00002 1.93019 A23 1.91489 -0.00001 -0.00008 -0.00003 -0.00011 1.91478 A24 1.91782 0.00000 -0.00011 -0.00004 -0.00015 1.91767 A25 1.83266 0.00000 -0.00013 -0.00007 -0.00020 1.83246 A26 1.84957 0.00000 -0.00016 0.00007 -0.00008 1.84949 A27 1.92895 0.00000 0.00051 0.00003 0.00054 1.92949 A28 1.92533 0.00000 0.00013 0.00007 0.00020 1.92553 A29 1.91789 0.00000 -0.00042 -0.00020 -0.00061 1.91728 A30 2.00101 0.00000 0.00006 0.00009 0.00016 2.00117 A31 1.94499 -0.00001 0.00000 0.00003 0.00003 1.94502 D1 -0.96544 0.00000 0.00046 -0.00013 0.00033 -0.96511 D2 1.12572 0.00000 0.00046 -0.00011 0.00035 1.12607 D3 -3.05438 0.00000 0.00043 -0.00012 0.00031 -3.05407 D4 -3.08262 -0.00001 0.00035 -0.00016 0.00019 -3.08243 D5 -0.99146 0.00000 0.00035 -0.00014 0.00021 -0.99125 D6 1.11162 -0.00001 0.00032 -0.00015 0.00017 1.11179 D7 1.10573 0.00001 0.00041 -0.00008 0.00034 1.10607 D8 -3.08629 0.00001 0.00042 -0.00006 0.00036 -3.08593 D9 -0.98320 0.00000 0.00038 -0.00007 0.00032 -0.98289 D10 1.06051 0.00000 0.00024 0.00010 0.00034 1.06086 D11 -3.12083 0.00000 0.00022 0.00010 0.00032 -3.12051 D12 -1.02870 0.00000 0.00025 0.00009 0.00034 -1.02836 D13 -3.11095 0.00000 0.00033 0.00013 0.00046 -3.11050 D14 -1.00912 0.00000 0.00031 0.00013 0.00044 -1.00868 D15 1.08302 0.00000 0.00034 0.00012 0.00046 1.08347 D16 -1.01415 0.00000 0.00032 0.00005 0.00037 -1.01378 D17 1.08768 0.00000 0.00030 0.00005 0.00035 1.08804 D18 -3.10337 0.00000 0.00033 0.00004 0.00037 -3.10299 D19 -3.13476 0.00000 0.00078 0.00003 0.00081 -3.13396 D20 -1.02936 0.00000 0.00084 0.00009 0.00093 -1.02842 D21 1.05932 0.00000 0.00079 0.00005 0.00083 1.06015 D22 1.03116 0.00000 0.00066 0.00000 0.00066 1.03182 D23 3.13657 0.00000 0.00072 0.00006 0.00078 3.13735 D24 -1.05794 0.00000 0.00067 0.00002 0.00069 -1.05726 D25 -1.05111 0.00000 0.00067 0.00002 0.00068 -1.05043 D26 1.05429 0.00000 0.00073 0.00007 0.00081 1.05510 D27 -3.14022 0.00000 0.00068 0.00003 0.00071 -3.13951 D28 -1.03948 0.00000 0.00043 0.00006 0.00049 -1.03899 D29 -3.07765 0.00000 0.00040 -0.00001 0.00039 -3.07726 D30 1.02782 -0.00001 0.00012 -0.00020 -0.00008 1.02774 D31 1.05044 0.00000 0.00044 0.00011 0.00054 1.05098 D32 -0.98773 0.00000 0.00042 0.00003 0.00045 -0.98729 D33 3.11774 -0.00001 0.00013 -0.00015 -0.00002 3.11771 D34 -3.13228 0.00001 0.00047 0.00009 0.00057 -3.13172 D35 1.11273 0.00000 0.00045 0.00002 0.00047 1.11320 D36 -1.06499 0.00000 0.00016 -0.00016 0.00000 -1.06499 D37 1.81917 -0.00002 -0.00688 0.00006 -0.00682 1.81235 D38 -2.44945 -0.00003 -0.00699 -0.00012 -0.00711 -2.45656 D39 -0.26950 -0.00002 -0.00710 -0.00012 -0.00722 -0.27672 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006007 0.000006 NO RMS Displacement 0.001042 0.000004 NO Predicted change in Energy=-2.748293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426403 -1.458829 0.000012 2 6 0 0.061019 -0.765443 1.248767 3 1 0 -0.400134 0.221179 1.305301 4 1 0 -0.226026 -1.361891 2.114831 5 1 0 1.143777 -0.668419 1.189101 6 6 0 -1.929502 -1.503652 -0.014142 7 1 0 -2.317532 -0.484346 -0.006621 8 1 0 -2.265631 -2.025942 -0.910840 9 1 0 -2.274777 -2.034781 0.873098 10 6 0 0.133698 -2.853992 -0.053939 11 1 0 -0.217663 -3.344218 -0.963354 12 1 0 1.220989 -2.793766 -0.046914 13 1 0 -0.212443 -3.407264 0.819149 14 6 0 0.052006 -0.652217 -1.237539 15 1 0 -0.387150 0.340940 -1.114695 16 1 0 -0.379850 -1.153583 -2.108927 17 8 0 1.422338 -0.557874 -1.251340 18 1 0 1.811418 -1.158740 -1.901111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509222 0.000000 3 H 2.127649 1.090541 0.000000 4 H 2.126501 1.090051 1.786550 0.000000 5 H 2.122297 1.088733 1.785651 1.792829 0.000000 6 C 1.503834 2.470236 2.656113 2.730285 3.404476 7 H 2.127446 2.704166 2.428027 3.105646 3.666646 8 H 2.129326 3.415562 3.666185 3.708860 4.228083 9 H 2.123791 2.684825 2.964867 2.488386 3.695039 10 C 1.504362 2.462593 3.404289 2.656941 2.709638 11 H 2.127519 3.408991 4.229910 3.661272 3.694114 12 H 2.120887 2.671782 3.680546 2.969388 2.459837 13 H 2.124421 2.690459 3.665674 2.421265 3.078549 14 C 1.552749 2.488899 2.726405 3.437924 2.660979 15 H 2.117375 2.647808 2.422992 3.654508 2.944490 16 H 2.131424 3.408685 3.680671 4.231689 3.665217 17 O 2.407373 2.854261 3.234924 3.833360 2.458774 18 H 2.951639 3.624957 4.132338 4.507798 3.199308 6 7 8 9 10 6 C 0.000000 7 H 1.090692 0.000000 8 H 1.090797 1.787967 0.000000 9 H 1.090187 1.783138 1.783984 0.000000 10 C 2.466130 3.409691 2.678942 2.707630 0.000000 11 H 2.686834 3.674732 2.436141 3.052688 1.091243 12 H 3.404565 4.225657 3.673207 3.693625 1.088980 13 H 2.695626 3.695503 3.019354 2.477870 1.090049 14 C 2.479520 2.675453 2.713908 3.432229 2.501079 15 H 2.644350 2.373878 3.028593 3.627466 3.406475 16 H 2.629087 2.936356 2.398457 3.641392 2.716265 17 O 3.695942 3.942253 3.984003 4.512555 2.892493 18 H 4.204058 4.592617 4.284275 5.016042 3.016731 11 12 13 14 15 11 H 0.000000 12 H 1.792366 0.000000 13 H 1.783626 1.783585 0.000000 14 C 2.719332 2.714837 3.448214 0.000000 15 H 3.692156 3.681392 4.221292 1.092844 0.000000 16 H 2.477402 3.082983 3.698748 1.094160 1.795035 17 O 3.245959 2.547626 3.883099 1.373645 2.025039 18 H 3.126159 2.541646 4.068377 1.947415 2.775102 16 17 18 16 H 0.000000 17 O 2.082836 0.000000 18 H 2.201106 0.966761 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): 4.5528817 2.6802601 2.6737287 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 284.9050784990 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000420 -0.000374 Rot= 1.000000 -0.000019 -0.000079 -0.000070 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) = -289.394706358 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 -0.000011807 -0.000009761 0.000002908 2 6 0.000003361 0.000001197 0.000001809 3 1 0.000001968 -0.000000834 0.000000794 4 1 0.000000149 0.000000568 -0.000002239 5 1 -0.000002653 -0.000000410 0.000003376 6 6 0.000011555 -0.000001308 0.000000075 7 1 -0.000000532 -0.000002315 -0.000001265 8 1 -0.000001254 0.000000832 0.000002995 9 1 0.000000645 0.000001143 -0.000000481 10 6 -0.000002759 0.000002850 -0.000002658 11 1 0.000002005 -0.000000365 0.000002760 12 1 -0.000002189 -0.000002919 0.000001327 13 1 0.000004175 -0.000002090 -0.000002156 14 6 0.000002905 0.000020404 -0.000012297 15 1 -0.000004011 0.000000163 -0.000001716 16 1 0.000002763 -0.000002672 0.000005770 17 8 -0.000002057 -0.000006043 0.000005442 18 1 -0.000002264 0.000001558 -0.000004445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020404 RMS 0.000004832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011451 RMS 0.000002663 Search for a local minimum. Step number 37 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 31 32 33 34 35 36 37 DE= -2.58D-07 DEPred=-2.75D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.26D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 -1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00356 0.00422 0.00689 0.00749 Eigenvalues --- 0.04863 0.05252 0.05316 0.05774 0.05915 Eigenvalues --- 0.06125 0.06159 0.06167 0.06195 0.06287 Eigenvalues --- 0.06377 0.10173 0.13621 0.14491 0.14807 Eigenvalues --- 0.15321 0.15597 0.15945 0.15990 0.15998 Eigenvalues --- 0.16047 0.16364 0.16412 0.16666 0.18268 Eigenvalues --- 0.27085 0.28157 0.31856 0.32127 0.34752 Eigenvalues --- 0.35661 0.37023 0.37156 0.37216 0.37224 Eigenvalues --- 0.37230 0.37247 0.37278 0.37557 0.38659 Eigenvalues --- 0.39151 0.47476 0.55745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.66714499D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88697 0.13971 -0.02593 0.00240 -0.00316 Iteration 1 RMS(Cart)= 0.00007761 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85202 0.00000 0.00000 0.00001 0.00000 2.85202 R2 2.84183 -0.00001 0.00001 -0.00004 -0.00003 2.84180 R3 2.84283 0.00000 0.00000 0.00000 0.00000 2.84284 R4 2.93427 0.00001 -0.00004 0.00006 0.00002 2.93429 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R7 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05740 R8 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.06131 0.00000 0.00000 -0.00001 0.00000 2.06130 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06215 0.00000 0.00000 -0.00001 -0.00001 2.06214 R12 2.05787 0.00000 0.00000 -0.00001 -0.00001 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06518 0.00000 0.00001 0.00000 0.00000 2.06518 R15 2.06766 0.00000 0.00000 -0.00002 -0.00002 2.06764 R16 2.59581 0.00000 0.00002 -0.00002 -0.00001 2.59580 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92227 0.00000 0.00000 -0.00001 -0.00001 1.92227 A2 1.91295 0.00000 0.00000 -0.00001 -0.00001 1.91294 A3 1.89788 0.00000 0.00000 0.00000 0.00000 1.89789 A4 1.92214 0.00000 0.00000 0.00001 0.00000 1.92214 A5 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A6 1.91609 0.00000 0.00001 0.00000 0.00001 1.91610 A7 1.89861 0.00000 0.00000 0.00001 0.00001 1.89862 A8 1.89754 0.00000 0.00000 -0.00002 -0.00002 1.89752 A9 1.89314 0.00000 0.00000 0.00003 0.00003 1.89317 A10 1.92036 0.00000 0.00000 -0.00001 0.00000 1.92036 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.93284 0.00000 0.00000 -0.00001 -0.00001 1.93283 A13 1.90463 0.00000 0.00000 0.00001 0.00001 1.90464 A14 1.90711 0.00000 0.00000 0.00002 0.00002 1.90712 A15 1.90014 0.00000 -0.00001 0.00001 0.00000 1.90014 A16 1.92145 0.00000 0.00000 -0.00002 -0.00001 1.92144 A17 1.91454 0.00000 0.00000 -0.00001 -0.00001 1.91454 A18 1.91575 0.00000 0.00000 -0.00001 -0.00001 1.91575 A19 1.90354 0.00000 -0.00001 0.00002 0.00001 1.90355 A20 1.89676 0.00000 0.00000 0.00001 0.00001 1.89677 A21 1.90051 0.00000 0.00000 0.00002 0.00002 1.90052 A22 1.93019 0.00000 0.00000 -0.00001 -0.00001 1.93018 A23 1.91478 0.00000 0.00001 -0.00002 -0.00001 1.91477 A24 1.91767 0.00000 0.00001 -0.00003 -0.00001 1.91765 A25 1.83246 0.00000 0.00002 0.00000 0.00002 1.83248 A26 1.84949 0.00000 0.00000 -0.00005 -0.00005 1.84943 A27 1.92949 0.00000 -0.00004 -0.00001 -0.00005 1.92944 A28 1.92553 0.00000 0.00000 -0.00002 -0.00001 1.92552 A29 1.91728 0.00000 0.00004 0.00006 0.00010 1.91738 A30 2.00117 0.00000 -0.00002 0.00000 -0.00001 2.00115 A31 1.94502 0.00000 0.00000 -0.00001 -0.00002 1.94501 D1 -0.96511 0.00000 0.00002 -0.00013 -0.00011 -0.96522 D2 1.12607 0.00000 0.00001 -0.00014 -0.00012 1.12595 D3 -3.05407 0.00000 0.00001 -0.00014 -0.00013 -3.05420 D4 -3.08243 0.00000 0.00002 -0.00012 -0.00010 -3.08254 D5 -0.99125 0.00000 0.00002 -0.00014 -0.00012 -0.99137 D6 1.11179 0.00000 0.00002 -0.00014 -0.00012 1.11167 D7 1.10607 0.00000 0.00001 -0.00013 -0.00012 1.10596 D8 -3.08593 0.00000 0.00001 -0.00014 -0.00013 -3.08606 D9 -0.98289 0.00000 0.00001 -0.00014 -0.00014 -0.98302 D10 1.06086 0.00000 -0.00002 0.00009 0.00007 1.06092 D11 -3.12051 0.00000 -0.00002 0.00008 0.00006 -3.12045 D12 -1.02836 0.00000 -0.00002 0.00009 0.00007 -1.02829 D13 -3.11050 0.00000 -0.00002 0.00008 0.00006 -3.11044 D14 -1.00868 0.00000 -0.00002 0.00007 0.00005 -1.00863 D15 1.08347 0.00000 -0.00002 0.00008 0.00006 1.08353 D16 -1.01378 0.00000 -0.00002 0.00009 0.00007 -1.01371 D17 1.08804 0.00000 -0.00002 0.00008 0.00007 1.08810 D18 -3.10299 0.00000 -0.00002 0.00009 0.00007 -3.10293 D19 -3.13396 0.00000 0.00002 -0.00004 -0.00002 -3.13398 D20 -1.02842 0.00000 0.00001 -0.00003 -0.00002 -1.02844 D21 1.06015 0.00000 0.00002 -0.00004 -0.00002 1.06013 D22 1.03182 0.00000 0.00002 -0.00003 -0.00001 1.03181 D23 3.13735 0.00000 0.00001 -0.00002 -0.00001 3.13734 D24 -1.05726 0.00000 0.00002 -0.00003 -0.00001 -1.05727 D25 -1.05043 0.00000 0.00003 -0.00004 -0.00001 -1.05044 D26 1.05510 0.00000 0.00001 -0.00003 -0.00001 1.05509 D27 -3.13951 0.00000 0.00003 -0.00004 -0.00002 -3.13952 D28 -1.03899 0.00000 0.00000 -0.00009 -0.00009 -1.03907 D29 -3.07726 0.00000 -0.00001 -0.00005 -0.00006 -3.07732 D30 1.02774 0.00000 0.00004 -0.00002 0.00002 1.02777 D31 1.05098 0.00000 0.00000 -0.00009 -0.00009 1.05089 D32 -0.98729 0.00000 -0.00001 -0.00005 -0.00007 -0.98736 D33 3.11771 0.00000 0.00004 -0.00002 0.00001 3.11773 D34 -3.13172 0.00000 -0.00001 -0.00008 -0.00009 -3.13180 D35 1.11320 0.00000 -0.00002 -0.00004 -0.00006 1.11313 D36 -1.06499 0.00000 0.00003 -0.00001 0.00002 -1.06496 D37 1.81235 0.00000 0.00033 0.00002 0.00035 1.81270 D38 -2.45656 0.00000 0.00035 0.00005 0.00041 -2.45616 D39 -0.27672 0.00001 0.00038 0.00009 0.00047 -0.27626 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-4.005608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426400 -1.458831 0.000016 2 6 0 0.061015 -0.765457 1.248782 3 1 0 -0.400045 0.221210 1.305272 4 1 0 -0.226156 -1.361863 2.114829 5 1 0 1.143783 -0.668538 1.189214 6 6 0 -1.929481 -1.503647 -0.014140 7 1 0 -2.317511 -0.484341 -0.006678 8 1 0 -2.265626 -2.025979 -0.910805 9 1 0 -2.274764 -2.034721 0.873127 10 6 0 0.133697 -2.853998 -0.053934 11 1 0 -0.217665 -3.344236 -0.963338 12 1 0 1.220984 -2.793787 -0.046916 13 1 0 -0.212429 -3.407278 0.819154 14 6 0 0.052014 -0.652201 -1.237535 15 1 0 -0.387213 0.340934 -1.114744 16 1 0 -0.379808 -1.153631 -2.108891 17 8 0 1.422346 -0.557914 -1.251290 18 1 0 1.811391 -1.158562 -1.901285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509224 0.000000 3 H 2.127658 1.090541 0.000000 4 H 2.126485 1.090048 1.786545 0.000000 5 H 2.122317 1.088728 1.785645 1.792818 0.000000 6 C 1.503816 2.470216 2.656154 2.730188 3.404470 7 H 2.127434 2.704180 2.428105 3.105576 3.666694 8 H 2.129320 3.415551 3.666231 3.708767 4.228096 9 H 2.123776 2.684774 2.964886 2.488244 3.694974 10 C 1.504364 2.462591 3.404296 2.656971 2.709599 11 H 2.127527 3.408993 4.229924 3.661282 3.694100 12 H 2.120892 2.671794 3.680537 2.969472 2.459809 13 H 2.124433 2.690459 3.665711 2.421298 3.078466 14 C 1.552760 2.488911 2.726366 3.437927 2.661078 15 H 2.117399 2.647879 2.423010 3.654532 2.944692 16 H 2.131386 3.408661 3.680639 4.231641 3.665262 17 O 2.407338 2.854235 3.234834 3.833361 2.458841 18 H 2.951748 3.625089 4.132339 4.508004 3.199532 6 7 8 9 10 6 C 0.000000 7 H 1.090691 0.000000 8 H 1.090794 1.787955 0.000000 9 H 1.090185 1.783132 1.783977 0.000000 10 C 2.466117 3.409682 2.678917 2.707645 0.000000 11 H 2.686831 3.674718 2.436126 3.052718 1.091239 12 H 3.404550 4.225648 3.673184 3.693632 1.088975 13 H 2.695637 3.695528 3.019332 2.477913 1.090047 14 C 2.479511 2.675413 2.713940 3.432222 2.501098 15 H 2.644314 2.373803 3.028581 3.627426 3.406502 16 H 2.629064 2.936314 2.398481 3.641375 2.716208 17 O 3.695902 3.942208 3.984003 4.512508 2.892453 18 H 4.204108 4.592597 4.284336 5.016142 3.016930 11 12 13 14 15 11 H 0.000000 12 H 1.792353 0.000000 13 H 1.783614 1.783570 0.000000 14 C 2.719367 2.714858 3.448238 0.000000 15 H 3.692173 3.681443 4.221327 1.092847 0.000000 16 H 2.477364 3.082919 3.698701 1.094150 1.795022 17 O 3.245942 2.547585 3.883053 1.373641 2.025111 18 H 3.126337 2.541894 4.068582 1.947402 2.775066 16 17 18 16 H 0.000000 17 O 2.082815 0.000000 18 H 2.201018 0.966761 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): 4.5528788 2.6802878 2.6737525 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 284.9056095604 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000018 -0.000013 0.000025 Rot= 1.000000 -0.000001 0.000003 0.000003 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) = -289.394706363 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 -0.000004602 -0.000003946 0.000003196 2 6 -0.000000013 0.000000137 0.000003333 3 1 0.000000952 -0.000000761 -0.000000115 4 1 0.000000441 0.000000256 0.000000041 5 1 -0.000000045 -0.000000593 0.000000283 6 6 0.000003463 -0.000000710 0.000000857 7 1 -0.000000715 -0.000001018 -0.000000275 8 1 -0.000000513 -0.000000271 0.000001167 9 1 -0.000000096 0.000000319 0.000000403 10 6 -0.000001431 0.000001994 -0.000003001 11 1 0.000000413 0.000000206 0.000000292 12 1 0.000000863 -0.000000670 0.000000393 13 1 0.000001702 -0.000000456 -0.000000151 14 6 -0.000001139 0.000002903 -0.000006882 15 1 0.000001981 0.000001057 0.000001882 16 1 0.000000193 -0.000001712 -0.000002143 17 8 0.000000250 0.000001677 0.000002472 18 1 -0.000001703 0.000001587 -0.000001752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006882 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007386 RMS 0.000001134 Search for a local minimum. Step number 38 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 31 32 33 34 35 36 37 38 DE= -4.37D-09 DEPred=-4.01D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.56D-04 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 1 -1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00351 0.00388 0.00615 0.00744 Eigenvalues --- 0.04928 0.05289 0.05419 0.05834 0.06118 Eigenvalues --- 0.06148 0.06161 0.06176 0.06302 0.06348 Eigenvalues --- 0.06923 0.09750 0.13636 0.14473 0.14789 Eigenvalues --- 0.14959 0.15561 0.15959 0.15985 0.15997 Eigenvalues --- 0.16079 0.16377 0.16457 0.16959 0.18272 Eigenvalues --- 0.26253 0.28576 0.32154 0.32526 0.34549 Eigenvalues --- 0.35752 0.36773 0.37094 0.37213 0.37220 Eigenvalues --- 0.37233 0.37251 0.37276 0.37432 0.37864 Eigenvalues --- 0.39180 0.47566 0.55699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.11356679D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.31094 -0.16430 -0.18070 0.03767 -0.00361 Iteration 1 RMS(Cart)= 0.00007181 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85202 0.00000 0.00001 0.00000 0.00001 2.85203 R2 2.84180 0.00000 -0.00001 0.00000 -0.00001 2.84179 R3 2.84284 0.00000 0.00000 0.00000 0.00000 2.84283 R4 2.93429 0.00001 0.00003 0.00000 0.00003 2.93432 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R15 2.06764 0.00000 0.00000 0.00000 0.00000 2.06765 R16 2.59580 0.00000 -0.00001 0.00001 0.00001 2.59581 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92227 0.00000 0.00000 0.00000 0.00000 1.92226 A2 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A3 1.89789 0.00000 0.00001 0.00000 0.00000 1.89789 A4 1.92214 0.00000 0.00000 0.00000 0.00001 1.92214 A5 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A6 1.91610 0.00000 -0.00001 0.00001 0.00000 1.91609 A7 1.89862 0.00000 0.00001 -0.00001 0.00000 1.89862 A8 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A9 1.89317 0.00000 0.00001 0.00000 0.00000 1.89317 A10 1.92036 0.00000 0.00000 0.00001 0.00000 1.92036 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.93283 0.00000 -0.00001 0.00000 0.00000 1.93283 A13 1.90464 0.00000 0.00001 0.00000 0.00001 1.90465 A14 1.90712 0.00000 0.00001 0.00000 0.00001 1.90713 A15 1.90014 0.00000 0.00001 0.00000 0.00000 1.90014 A16 1.92144 0.00000 -0.00001 0.00000 -0.00001 1.92143 A17 1.91454 0.00000 -0.00001 0.00000 0.00000 1.91453 A18 1.91575 0.00000 -0.00001 0.00000 0.00000 1.91574 A19 1.90355 0.00000 0.00001 -0.00001 0.00000 1.90355 A20 1.89677 0.00000 0.00001 0.00000 0.00000 1.89677 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.91477 0.00000 -0.00001 0.00001 0.00000 1.91477 A24 1.91765 0.00000 -0.00001 0.00000 -0.00001 1.91764 A25 1.83248 0.00000 -0.00001 0.00000 -0.00001 1.83247 A26 1.84943 0.00000 0.00000 0.00001 0.00000 1.84944 A27 1.92944 0.00000 -0.00002 -0.00001 -0.00003 1.92941 A28 1.92552 0.00000 0.00000 0.00003 0.00003 1.92554 A29 1.91738 0.00000 0.00002 -0.00001 0.00001 1.91739 A30 2.00115 0.00000 0.00001 -0.00002 0.00000 2.00115 A31 1.94501 0.00000 -0.00001 -0.00001 -0.00002 1.94499 D1 -0.96522 0.00000 -0.00007 -0.00004 -0.00011 -0.96533 D2 1.12595 0.00000 -0.00007 -0.00004 -0.00011 1.12584 D3 -3.05420 0.00000 -0.00008 -0.00004 -0.00011 -3.05431 D4 -3.08254 0.00000 -0.00007 -0.00004 -0.00012 -3.08265 D5 -0.99137 0.00000 -0.00007 -0.00004 -0.00012 -0.99148 D6 1.11167 0.00000 -0.00008 -0.00004 -0.00012 1.11155 D7 1.10596 0.00000 -0.00006 -0.00005 -0.00011 1.10584 D8 -3.08606 0.00000 -0.00006 -0.00005 -0.00011 -3.08617 D9 -0.98302 0.00000 -0.00007 -0.00004 -0.00011 -0.98314 D10 1.06092 0.00000 0.00003 0.00005 0.00008 1.06100 D11 -3.12045 0.00000 0.00003 0.00005 0.00008 -3.12037 D12 -1.02829 0.00000 0.00003 0.00005 0.00008 -1.02821 D13 -3.11044 0.00000 0.00003 0.00005 0.00008 -3.11036 D14 -1.00863 0.00000 0.00003 0.00005 0.00007 -1.00855 D15 1.08353 0.00000 0.00003 0.00005 0.00008 1.08361 D16 -1.01371 0.00000 0.00002 0.00005 0.00008 -1.01363 D17 1.08810 0.00000 0.00002 0.00005 0.00008 1.08818 D18 -3.10293 0.00000 0.00002 0.00006 0.00008 -3.10285 D19 -3.13398 0.00000 -0.00002 -0.00001 -0.00003 -3.13401 D20 -1.02844 0.00000 -0.00002 -0.00001 -0.00003 -1.02847 D21 1.06013 0.00000 -0.00002 -0.00002 -0.00004 1.06009 D22 1.03181 0.00000 -0.00002 -0.00001 -0.00003 1.03178 D23 3.13734 0.00000 -0.00001 -0.00001 -0.00002 3.13732 D24 -1.05727 0.00000 -0.00002 -0.00002 -0.00003 -1.05730 D25 -1.05044 0.00000 -0.00002 -0.00001 -0.00004 -1.05048 D26 1.05509 0.00000 -0.00002 -0.00001 -0.00003 1.05506 D27 -3.13952 0.00000 -0.00002 -0.00002 -0.00004 -3.13956 D28 -1.03907 0.00000 -0.00005 0.00002 -0.00003 -1.03910 D29 -3.07732 0.00000 -0.00004 -0.00001 -0.00005 -3.07737 D30 1.02777 0.00000 -0.00004 0.00000 -0.00004 1.02773 D31 1.05089 0.00000 -0.00004 0.00001 -0.00003 1.05086 D32 -0.98736 0.00000 -0.00004 -0.00002 -0.00006 -0.98741 D33 3.11773 0.00000 -0.00004 0.00000 -0.00004 3.11769 D34 -3.13180 0.00000 -0.00004 0.00002 -0.00002 -3.13183 D35 1.11313 0.00000 -0.00004 -0.00002 -0.00005 1.11308 D36 -1.06496 0.00000 -0.00003 0.00000 -0.00003 -1.06500 D37 1.81270 0.00000 0.00029 0.00001 0.00030 1.81300 D38 -2.45616 0.00000 0.00028 0.00000 0.00028 -2.45588 D39 -0.27626 0.00000 0.00030 0.00001 0.00032 -0.27594 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.140020D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426406 -1.458844 0.000020 2 6 0 0.061013 -0.765474 1.248792 3 1 0 -0.399953 0.221240 1.305222 4 1 0 -0.226262 -1.361824 2.114843 5 1 0 1.143793 -0.668662 1.189281 6 6 0 -1.929480 -1.503649 -0.014131 7 1 0 -2.317509 -0.484343 -0.006746 8 1 0 -2.265637 -2.026044 -0.910755 9 1 0 -2.274770 -2.034654 0.873174 10 6 0 0.133688 -2.854011 -0.053933 11 1 0 -0.217699 -3.344259 -0.963319 12 1 0 1.220976 -2.793803 -0.046944 13 1 0 -0.212407 -3.407284 0.819172 14 6 0 0.052018 -0.652207 -1.237539 15 1 0 -0.387231 0.340920 -1.114753 16 1 0 -0.379758 -1.153663 -2.108906 17 8 0 1.422354 -0.557909 -1.251237 18 1 0 1.811401 -1.158370 -1.901402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509229 0.000000 3 H 2.127659 1.090540 0.000000 4 H 2.126488 1.090048 1.786545 0.000000 5 H 2.122323 1.088727 1.785643 1.792816 0.000000 6 C 1.503809 2.470211 2.656198 2.730129 3.404470 7 H 2.127432 2.704215 2.428194 3.105548 3.666752 8 H 2.129318 3.415550 3.666281 3.708704 4.228103 9 H 2.123772 2.684733 2.964905 2.488138 3.694920 10 C 1.504363 2.462592 3.404297 2.657024 2.709547 11 H 2.127527 3.408996 4.229927 3.661313 3.694073 12 H 2.120894 2.671810 3.680523 2.969577 2.459764 13 H 2.124435 2.690444 3.665733 2.421335 3.078361 14 C 1.552773 2.488926 2.726320 3.437945 2.661147 15 H 2.117405 2.647901 2.422967 3.654524 2.944804 16 H 2.131403 3.408681 3.680630 4.231660 3.665307 17 O 2.407330 2.854204 3.234711 3.833368 2.458860 18 H 2.951859 3.625183 4.132294 4.508181 3.199663 6 7 8 9 10 6 C 0.000000 7 H 1.090690 0.000000 8 H 1.090794 1.787950 0.000000 9 H 1.090185 1.783129 1.783974 0.000000 10 C 2.466116 3.409680 2.678887 2.707683 0.000000 11 H 2.686820 3.674692 2.436084 3.052756 1.091238 12 H 3.404549 4.225648 3.673158 3.693666 1.088976 13 H 2.695656 3.695562 3.019309 2.477978 1.090048 14 C 2.479520 2.675386 2.713990 3.432232 2.501107 15 H 2.644303 2.373755 3.028620 3.627398 3.406506 16 H 2.629108 2.936315 2.398572 3.641431 2.716196 17 O 3.695896 3.942175 3.984046 4.512497 2.892452 18 H 4.204189 4.592595 4.284446 5.016268 3.017128 11 12 13 14 15 11 H 0.000000 12 H 1.792353 0.000000 13 H 1.783613 1.783564 0.000000 14 C 2.719392 2.714851 3.448250 0.000000 15 H 3.692184 3.681445 4.221334 1.092848 0.000000 16 H 2.477366 3.082871 3.698709 1.094152 1.795042 17 O 3.245985 2.547567 3.883036 1.373644 2.025122 18 H 3.126557 2.542097 4.068775 1.947394 2.775008 16 17 18 16 H 0.000000 17 O 2.082817 0.000000 18 H 2.200968 0.966761 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): 4.5528778 2.6802821 2.6737495 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 284.9052631258 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000010 0.000030 Rot= 1.000000 -0.000002 0.000003 0.000000 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) = -289.394706364 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000000237 -0.000001340 0.000000092 2 6 -0.000000142 -0.000000345 0.000000675 3 1 0.000000226 -0.000000253 0.000000349 4 1 0.000000367 -0.000000315 -0.000000104 5 1 0.000000226 -0.000000051 -0.000000227 6 6 0.000000450 -0.000000677 0.000000353 7 1 -0.000000433 -0.000000303 0.000000395 8 1 -0.000000147 -0.000000371 0.000000431 9 1 0.000000090 -0.000000211 0.000000367 10 6 -0.000000209 0.000000635 -0.000001067 11 1 0.000000232 0.000000255 -0.000000320 12 1 0.000000454 0.000000326 -0.000000663 13 1 0.000000701 -0.000000039 -0.000000293 14 6 -0.000000394 0.000000834 -0.000000091 15 1 0.000000038 0.000000039 0.000000857 16 1 -0.000000471 0.000000543 -0.000000105 17 8 -0.000001167 0.000000777 -0.000000917 18 1 -0.000000060 0.000000493 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001340 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000800 RMS 0.000000206 Search for a local minimum. Step number 39 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 31 32 33 34 35 36 37 38 39 DE= -9.63D-10 DEPred=-9.14D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.83D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 -1 1 -1 1 0 1 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00356 0.00386 0.00530 0.00742 Eigenvalues --- 0.04843 0.05261 0.05393 0.05830 0.06114 Eigenvalues --- 0.06136 0.06160 0.06165 0.06285 0.06327 Eigenvalues --- 0.07187 0.09755 0.13646 0.14438 0.14728 Eigenvalues --- 0.14944 0.15596 0.15952 0.15985 0.16000 Eigenvalues --- 0.16109 0.16374 0.16404 0.17069 0.18252 Eigenvalues --- 0.26005 0.28908 0.32024 0.32732 0.34440 Eigenvalues --- 0.35638 0.36808 0.37090 0.37209 0.37218 Eigenvalues --- 0.37234 0.37249 0.37274 0.37513 0.37856 Eigenvalues --- 0.39163 0.47508 0.55658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.81111045D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.12992 -0.13491 0.01015 -0.00223 -0.00293 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84178 R3 2.84283 0.00000 0.00000 0.00000 0.00000 2.84283 R4 2.93432 0.00000 0.00001 0.00000 0.00001 2.93433 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R15 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R16 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A2 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A3 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A4 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A5 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A6 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A7 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A8 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A9 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A10 1.92036 0.00000 0.00000 0.00000 0.00000 1.92036 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A13 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A14 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A15 1.90014 0.00000 0.00000 0.00000 0.00000 1.90015 A16 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A17 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A18 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.83247 0.00000 0.00000 0.00000 0.00000 1.83246 A26 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A27 1.92941 0.00000 0.00001 0.00000 0.00001 1.92942 A28 1.92554 0.00000 0.00001 0.00000 0.00000 1.92555 A29 1.91739 0.00000 -0.00001 0.00000 -0.00001 1.91738 A30 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A31 1.94499 0.00000 0.00000 0.00001 0.00000 1.94500 D1 -0.96533 0.00000 -0.00001 0.00000 -0.00001 -0.96534 D2 1.12584 0.00000 0.00000 0.00000 -0.00001 1.12583 D3 -3.05431 0.00000 -0.00001 0.00000 0.00000 -3.05432 D4 -3.08265 0.00000 -0.00001 0.00000 -0.00001 -3.08266 D5 -0.99148 0.00000 -0.00001 0.00000 -0.00001 -0.99149 D6 1.11155 0.00000 -0.00001 0.00000 -0.00001 1.11155 D7 1.10584 0.00000 -0.00001 0.00000 -0.00001 1.10584 D8 -3.08617 0.00000 -0.00001 0.00000 -0.00001 -3.08617 D9 -0.98314 0.00000 -0.00001 0.00000 0.00000 -0.98314 D10 1.06100 0.00000 0.00001 0.00003 0.00004 1.06104 D11 -3.12037 0.00000 0.00001 0.00003 0.00004 -3.12033 D12 -1.02821 0.00000 0.00001 0.00003 0.00004 -1.02817 D13 -3.11036 0.00000 0.00002 0.00003 0.00004 -3.11032 D14 -1.00855 0.00000 0.00002 0.00003 0.00004 -1.00851 D15 1.08361 0.00000 0.00002 0.00003 0.00005 1.08365 D16 -1.01363 0.00000 0.00002 0.00003 0.00005 -1.01359 D17 1.08818 0.00000 0.00002 0.00003 0.00004 1.08822 D18 -3.10285 0.00000 0.00002 0.00003 0.00005 -3.10280 D19 -3.13401 0.00000 0.00001 -0.00001 0.00000 -3.13401 D20 -1.02847 0.00000 0.00001 -0.00001 0.00001 -1.02847 D21 1.06009 0.00000 0.00001 -0.00001 0.00000 1.06010 D22 1.03178 0.00000 0.00001 -0.00001 0.00000 1.03178 D23 3.13732 0.00000 0.00001 -0.00001 0.00000 3.13732 D24 -1.05730 0.00000 0.00001 -0.00001 0.00000 -1.05730 D25 -1.05048 0.00000 0.00001 -0.00001 0.00000 -1.05048 D26 1.05506 0.00000 0.00001 -0.00001 0.00000 1.05506 D27 -3.13956 0.00000 0.00001 -0.00001 0.00000 -3.13956 D28 -1.03910 0.00000 0.00001 0.00002 0.00002 -1.03908 D29 -3.07737 0.00000 0.00000 0.00002 0.00002 -3.07736 D30 1.02773 0.00000 0.00000 0.00002 0.00001 1.02774 D31 1.05086 0.00000 0.00001 0.00002 0.00002 1.05088 D32 -0.98741 0.00000 0.00000 0.00002 0.00002 -0.98740 D33 3.11769 0.00000 0.00000 0.00002 0.00001 3.11770 D34 -3.13183 0.00000 0.00001 0.00001 0.00002 -3.13180 D35 1.11308 0.00000 0.00000 0.00002 0.00002 1.11310 D36 -1.06500 0.00000 0.00000 0.00002 0.00001 -1.06498 D37 1.81300 0.00000 -0.00009 0.00000 -0.00010 1.81290 D38 -2.45588 0.00000 -0.00010 0.00000 -0.00010 -2.45598 D39 -0.27594 0.00000 -0.00010 -0.00001 -0.00010 -0.27604 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.530612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426407 -1.458843 0.000018 2 6 0 0.061011 -0.765476 1.248794 3 1 0 -0.399952 0.221238 1.305226 4 1 0 -0.226264 -1.361827 2.114844 5 1 0 1.143792 -0.668665 1.189283 6 6 0 -1.929480 -1.503654 -0.014131 7 1 0 -2.317514 -0.484349 -0.006786 8 1 0 -2.265635 -2.026084 -0.910735 9 1 0 -2.274771 -2.034624 0.873195 10 6 0 0.133693 -2.854005 -0.053942 11 1 0 -0.217690 -3.344252 -0.963331 12 1 0 1.220981 -2.793795 -0.046950 13 1 0 -0.212398 -3.407285 0.819160 14 6 0 0.052016 -0.652194 -1.237541 15 1 0 -0.387218 0.340936 -1.114735 16 1 0 -0.379776 -1.153636 -2.108908 17 8 0 1.422349 -0.557902 -1.251255 18 1 0 1.811395 -1.158420 -1.901368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509229 0.000000 3 H 2.127660 1.090540 0.000000 4 H 2.126489 1.090048 1.786545 0.000000 5 H 2.122323 1.088728 1.785642 1.792816 0.000000 6 C 1.503808 2.470211 2.656203 2.730128 3.404470 7 H 2.127433 2.704237 2.428224 3.105577 3.666769 8 H 2.129318 3.415550 3.666294 3.708692 4.228103 9 H 2.123773 2.684715 2.964880 2.488118 3.694906 10 C 1.504361 2.462591 3.404297 2.657028 2.709543 11 H 2.127527 3.408996 4.229928 3.661317 3.694069 12 H 2.120893 2.671807 3.680520 2.969579 2.459757 13 H 2.124434 2.690445 3.665735 2.421340 3.078357 14 C 1.552779 2.488930 2.726320 3.437950 2.661150 15 H 2.117408 2.647891 2.422953 3.654516 2.944790 16 H 2.131407 3.408684 3.680625 4.231665 3.665313 17 O 2.407339 2.854220 3.234723 3.833385 2.458879 18 H 2.951827 3.625158 4.132283 4.508147 3.199638 6 7 8 9 10 6 C 0.000000 7 H 1.090691 0.000000 8 H 1.090793 1.787948 0.000000 9 H 1.090185 1.783128 1.783973 0.000000 10 C 2.466114 3.409679 2.678866 2.707705 0.000000 11 H 2.686821 3.674681 2.436066 3.052792 1.091238 12 H 3.404548 4.225647 3.673146 3.693682 1.088976 13 H 2.695655 3.695572 3.019278 2.478004 1.090048 14 C 2.479525 2.675369 2.714016 3.432238 2.501110 15 H 2.644317 2.373750 3.028671 3.627397 3.406505 16 H 2.629103 2.936271 2.398593 3.641440 2.716209 17 O 3.695901 3.942168 3.984061 4.512505 2.892453 18 H 4.204164 4.592570 4.284434 5.016243 3.017065 11 12 13 14 15 11 H 0.000000 12 H 1.792354 0.000000 13 H 1.783613 1.783562 0.000000 14 C 2.719395 2.714855 3.448254 0.000000 15 H 3.692191 3.681440 4.221335 1.092847 0.000000 16 H 2.477381 3.082891 3.698720 1.094153 1.795043 17 O 3.245979 2.547571 3.883040 1.373642 2.025113 18 H 3.126494 2.542028 4.068711 1.947395 2.775024 16 17 18 16 H 0.000000 17 O 2.082817 0.000000 18 H 2.200983 0.966761 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): 4.5528762 2.6802765 2.6737434 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 284.9051438360 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000001 -0.000001 -0.000001 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) = -289.394706364 A.U. after 4 cycles NFock= 4 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 0.000000611 -0.000000085 -0.000000135 2 6 0.000000078 -0.000000409 0.000000098 3 1 -0.000000033 -0.000000244 0.000000300 4 1 0.000000378 -0.000000499 -0.000000006 5 1 0.000000235 -0.000000015 -0.000000196 6 6 -0.000000151 -0.000000460 0.000000192 7 1 -0.000000215 -0.000000146 0.000000584 8 1 -0.000000069 -0.000000343 0.000000191 9 1 0.000000316 -0.000000487 0.000000391 10 6 0.000000383 0.000000179 -0.000000411 11 1 0.000000097 0.000000244 -0.000000498 12 1 0.000000265 0.000000334 -0.000000689 13 1 0.000000488 -0.000000138 -0.000000388 14 6 -0.000000647 0.000000009 0.000000382 15 1 -0.000000337 0.000000236 0.000000582 16 1 -0.000000548 0.000000416 0.000000066 17 8 -0.000000511 0.000000689 -0.000000036 18 1 -0.000000338 0.000000718 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000718 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000101 Search for a local minimum. Step number 40 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 31 32 33 34 35 36 37 38 39 40 DE= -1.31D-10 DEPred=-9.53D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.28D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 -1 1 -1 1 0 1 1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00363 0.00371 0.00424 0.00729 Eigenvalues --- 0.04869 0.05266 0.05425 0.05880 0.06121 Eigenvalues --- 0.06134 0.06156 0.06168 0.06296 0.06356 Eigenvalues --- 0.07158 0.09982 0.13652 0.14485 0.14836 Eigenvalues --- 0.14989 0.15622 0.15957 0.15985 0.15998 Eigenvalues --- 0.16119 0.16388 0.16461 0.17098 0.18239 Eigenvalues --- 0.26665 0.28785 0.32174 0.32676 0.34591 Eigenvalues --- 0.35666 0.36978 0.37097 0.37205 0.37222 Eigenvalues --- 0.37235 0.37250 0.37277 0.37479 0.37960 Eigenvalues --- 0.39191 0.47600 0.55656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.39754773D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.46422 -0.46700 -0.01975 0.01465 0.00788 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R2 2.84178 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84283 0.00000 0.00000 0.00000 0.00000 2.84283 R4 2.93433 0.00000 0.00000 0.00000 0.00000 2.93433 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R15 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R16 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A2 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A3 1.89789 0.00000 0.00000 0.00000 0.00000 1.89788 A4 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A5 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A6 1.91609 0.00000 0.00000 0.00000 0.00000 1.91610 A7 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A8 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A9 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A10 1.92036 0.00000 0.00000 0.00000 0.00000 1.92036 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A13 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A14 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A15 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A16 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A17 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A18 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A26 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A27 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A28 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A29 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A30 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -0.96534 0.00000 0.00000 0.00000 0.00000 -0.96534 D2 1.12583 0.00000 0.00000 0.00000 0.00000 1.12583 D3 -3.05432 0.00000 0.00000 0.00000 0.00000 -3.05432 D4 -3.08266 0.00000 0.00000 0.00000 0.00000 -3.08266 D5 -0.99149 0.00000 0.00000 0.00000 0.00000 -0.99149 D6 1.11155 0.00000 0.00000 0.00000 0.00000 1.11155 D7 1.10584 0.00000 0.00000 0.00000 0.00000 1.10583 D8 -3.08617 0.00000 0.00000 0.00000 0.00000 -3.08618 D9 -0.98314 0.00000 0.00000 0.00000 0.00000 -0.98314 D10 1.06104 0.00000 0.00002 0.00000 0.00002 1.06106 D11 -3.12033 0.00000 0.00002 0.00000 0.00002 -3.12031 D12 -1.02817 0.00000 0.00002 0.00000 0.00002 -1.02815 D13 -3.11032 0.00000 0.00002 0.00000 0.00002 -3.11030 D14 -1.00851 0.00000 0.00002 0.00001 0.00002 -1.00849 D15 1.08365 0.00000 0.00002 0.00001 0.00002 1.08367 D16 -1.01359 0.00000 0.00002 0.00001 0.00002 -1.01357 D17 1.08822 0.00000 0.00002 0.00001 0.00002 1.08824 D18 -3.10280 0.00000 0.00002 0.00001 0.00002 -3.10278 D19 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D20 -1.02847 0.00000 0.00000 0.00000 0.00000 -1.02847 D21 1.06010 0.00000 -0.00001 0.00000 0.00000 1.06009 D22 1.03178 0.00000 0.00000 0.00000 0.00000 1.03178 D23 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D24 -1.05730 0.00000 -0.00001 0.00000 0.00000 -1.05730 D25 -1.05048 0.00000 0.00000 0.00000 0.00000 -1.05048 D26 1.05506 0.00000 0.00000 0.00000 0.00000 1.05506 D27 -3.13956 0.00000 -0.00001 0.00000 0.00000 -3.13956 D28 -1.03908 0.00000 0.00001 0.00000 0.00001 -1.03907 D29 -3.07736 0.00000 0.00001 0.00000 0.00001 -3.07734 D30 1.02774 0.00000 0.00001 0.00000 0.00001 1.02775 D31 1.05088 0.00000 0.00001 0.00000 0.00001 1.05089 D32 -0.98740 0.00000 0.00001 0.00000 0.00001 -0.98739 D33 3.11770 0.00000 0.00001 0.00000 0.00001 3.11771 D34 -3.13180 0.00000 0.00001 0.00000 0.00001 -3.13179 D35 1.11310 0.00000 0.00001 0.00000 0.00001 1.11311 D36 -1.06498 0.00000 0.00001 0.00000 0.00001 -1.06497 D37 1.81290 0.00000 0.00000 0.00000 0.00000 1.81290 D38 -2.45598 0.00000 0.00000 0.00000 0.00000 -2.45598 D39 -0.27604 0.00000 0.00000 0.00000 0.00000 -0.27604 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.044833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426406 -1.458844 0.000018 2 6 0 0.061010 -0.765478 1.248795 3 1 0 -0.399954 0.221236 1.305226 4 1 0 -0.226266 -1.361829 2.114844 5 1 0 1.143791 -0.668666 1.189285 6 6 0 -1.929480 -1.503655 -0.014133 7 1 0 -2.317514 -0.484350 -0.006808 8 1 0 -2.265634 -2.026103 -0.910727 9 1 0 -2.274772 -2.034608 0.873203 10 6 0 0.133695 -2.854005 -0.053943 11 1 0 -0.217688 -3.344251 -0.963333 12 1 0 1.220983 -2.793793 -0.046952 13 1 0 -0.212396 -3.407286 0.819159 14 6 0 0.052016 -0.652192 -1.237538 15 1 0 -0.387210 0.340940 -1.114724 16 1 0 -0.379782 -1.153626 -2.108906 17 8 0 1.422350 -0.557907 -1.251256 18 1 0 1.811391 -1.158424 -1.901373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509229 0.000000 3 H 2.127660 1.090540 0.000000 4 H 2.126489 1.090048 1.786545 0.000000 5 H 2.122323 1.088728 1.785642 1.792817 0.000000 6 C 1.503808 2.470211 2.656202 2.730127 3.404470 7 H 2.127433 2.704246 2.428234 3.105590 3.666775 8 H 2.129319 3.415550 3.666298 3.708687 4.228104 9 H 2.123773 2.684705 2.964865 2.488108 3.694899 10 C 1.504360 2.462591 3.404296 2.657028 2.709542 11 H 2.127526 3.408996 4.229927 3.661317 3.694069 12 H 2.120893 2.671808 3.680519 2.969581 2.459757 13 H 2.124433 2.690444 3.665735 2.421340 3.078356 14 C 1.552778 2.488928 2.726316 3.437948 2.661149 15 H 2.117406 2.647883 2.422942 3.654509 2.944779 16 H 2.131407 3.408682 3.680619 4.231664 3.665314 17 O 2.407338 2.854223 3.234727 3.833387 2.458883 18 H 2.951826 3.625162 4.132286 4.508151 3.199644 6 7 8 9 10 6 C 0.000000 7 H 1.090691 0.000000 8 H 1.090794 1.787949 0.000000 9 H 1.090185 1.783128 1.783974 0.000000 10 C 2.466114 3.409679 2.678857 2.707716 0.000000 11 H 2.686820 3.674675 2.436055 3.052806 1.091238 12 H 3.404548 4.225647 3.673139 3.693690 1.088976 13 H 2.695656 3.695578 3.019264 2.478016 1.090048 14 C 2.479523 2.675358 2.714026 3.432236 2.501109 15 H 2.644320 2.373743 3.028693 3.627392 3.406504 16 H 2.629098 2.936248 2.398601 3.641441 2.716214 17 O 3.695900 3.942162 3.984066 4.512503 2.892448 18 H 4.204161 4.592560 4.284434 5.016244 3.017061 11 12 13 14 15 11 H 0.000000 12 H 1.792354 0.000000 13 H 1.783613 1.783562 0.000000 14 C 2.719395 2.714854 3.448254 0.000000 15 H 3.692193 3.681436 4.221334 1.092847 0.000000 16 H 2.477388 3.082897 3.698725 1.094153 1.795044 17 O 3.245973 2.547565 3.883036 1.373642 2.025111 18 H 3.126487 2.542025 4.068708 1.947395 2.775024 16 17 18 16 H 0.000000 17 O 2.082817 0.000000 18 H 2.200984 0.966761 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): 4.5528768 2.6802782 2.6737448 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 284.9051900801 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -289.394706364 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000234 0.000000021 0.000000090 2 6 0.000000154 -0.000000245 -0.000000013 3 1 -0.000000012 -0.000000323 0.000000413 4 1 0.000000435 -0.000000496 0.000000030 5 1 0.000000118 -0.000000039 -0.000000129 6 6 -0.000000194 -0.000000323 0.000000284 7 1 -0.000000124 -0.000000368 0.000000631 8 1 -0.000000021 -0.000000204 0.000000269 9 1 0.000000310 -0.000000571 0.000000290 10 6 0.000000408 0.000000037 -0.000000391 11 1 0.000000137 0.000000166 -0.000000478 12 1 0.000000236 0.000000298 -0.000000650 13 1 0.000000484 -0.000000179 -0.000000464 14 6 -0.000000316 0.000000324 0.000000206 15 1 -0.000000559 0.000000170 0.000000402 16 1 -0.000000497 0.000000440 0.000000062 17 8 -0.000000423 0.000000513 -0.000000188 18 1 -0.000000371 0.000000780 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000780 RMS 0.000000346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000029 Search for a local minimum. Step number 41 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 31 32 33 34 35 36 37 38 39 41 DE= -3.98D-12 DEPred=-8.04D-12 R= 4.95D-01 Trust test= 4.95D-01 RLast= 7.04D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 1 1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00190 0.00347 0.00367 0.00424 0.00718 Eigenvalues --- 0.04872 0.05279 0.05443 0.05812 0.06123 Eigenvalues --- 0.06136 0.06155 0.06171 0.06299 0.06342 Eigenvalues --- 0.07104 0.09873 0.13654 0.14465 0.14828 Eigenvalues --- 0.15005 0.15611 0.15966 0.15984 0.15999 Eigenvalues --- 0.16107 0.16408 0.16430 0.17103 0.18239 Eigenvalues --- 0.26115 0.28955 0.32167 0.32701 0.34602 Eigenvalues --- 0.35734 0.36850 0.37097 0.37204 0.37221 Eigenvalues --- 0.37231 0.37253 0.37278 0.37376 0.37915 Eigenvalues --- 0.39196 0.47452 0.55654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.69646993D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.10559 -0.11280 0.00050 0.00769 -0.00098 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84283 0.00000 0.00000 0.00000 0.00000 2.84283 R4 2.93433 0.00000 0.00000 0.00000 0.00000 2.93433 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R15 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R16 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A2 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A3 1.89788 0.00000 0.00000 0.00000 0.00000 1.89788 A4 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A5 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A6 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A7 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A8 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A9 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A10 1.92036 0.00000 0.00000 0.00000 0.00000 1.92036 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A13 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A14 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A15 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A16 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A17 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A18 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A26 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A27 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A28 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A29 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A30 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -0.96534 0.00000 0.00000 0.00000 0.00000 -0.96534 D2 1.12583 0.00000 0.00000 0.00000 0.00000 1.12583 D3 -3.05432 0.00000 0.00000 0.00000 0.00000 -3.05431 D4 -3.08266 0.00000 0.00000 0.00000 0.00000 -3.08266 D5 -0.99149 0.00000 0.00000 0.00000 0.00000 -0.99149 D6 1.11155 0.00000 0.00000 0.00000 0.00000 1.11155 D7 1.10583 0.00000 0.00000 0.00000 0.00000 1.10584 D8 -3.08618 0.00000 0.00000 0.00000 0.00000 -3.08618 D9 -0.98314 0.00000 0.00000 0.00000 0.00000 -0.98314 D10 1.06106 0.00000 0.00000 0.00000 0.00000 1.06107 D11 -3.12031 0.00000 0.00000 0.00000 0.00000 -3.12031 D12 -1.02815 0.00000 0.00000 0.00000 0.00000 -1.02815 D13 -3.11030 0.00000 0.00000 0.00000 0.00000 -3.11030 D14 -1.00849 0.00000 0.00000 0.00000 0.00000 -1.00849 D15 1.08367 0.00000 0.00000 0.00000 0.00000 1.08368 D16 -1.01357 0.00000 0.00000 0.00000 0.00000 -1.01356 D17 1.08824 0.00000 0.00000 0.00000 0.00000 1.08825 D18 -3.10278 0.00000 0.00000 0.00000 0.00000 -3.10278 D19 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D20 -1.02847 0.00000 0.00000 0.00000 0.00000 -1.02847 D21 1.06009 0.00000 0.00000 0.00000 0.00000 1.06009 D22 1.03178 0.00000 0.00000 0.00000 0.00000 1.03178 D23 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D24 -1.05730 0.00000 0.00000 0.00000 0.00000 -1.05730 D25 -1.05048 0.00000 0.00000 0.00000 0.00000 -1.05048 D26 1.05506 0.00000 0.00000 0.00000 0.00000 1.05506 D27 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D28 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D29 -3.07734 0.00000 0.00000 0.00000 0.00000 -3.07734 D30 1.02775 0.00000 0.00000 0.00000 0.00000 1.02775 D31 1.05089 0.00000 0.00000 0.00000 0.00000 1.05089 D32 -0.98739 0.00000 0.00000 0.00000 0.00000 -0.98738 D33 3.11771 0.00000 0.00000 0.00000 0.00000 3.11771 D34 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D35 1.11311 0.00000 0.00000 0.00000 0.00000 1.11312 D36 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D37 1.81290 0.00000 0.00000 0.00000 0.00000 1.81290 D38 -2.45598 0.00000 0.00000 0.00000 0.00000 -2.45598 D39 -0.27604 0.00000 0.00000 0.00000 0.00000 -0.27604 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.728296D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5528 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.09 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0887 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.089 -DE/DX = 0.0 ! ! R13 R(10,13) 1.09 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0928 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0942 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3736 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1376 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6033 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.7408 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.1307 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.4174 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.7842 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7829 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.7198 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.4706 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0287 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0449 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.7433 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.1282 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.2706 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8703 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0899 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6945 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7641 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0656 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.677 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8922 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5911 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.7082 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.8726 -DE/DX = 0.0 ! ! A25 A(1,14,15) 104.9925 -DE/DX = 0.0 ! ! A26 A(1,14,16) 105.965 -DE/DX = 0.0 ! ! A27 A(1,14,17) 110.5474 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.3257 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.8579 -DE/DX = 0.0 ! ! A30 A(16,14,17) 114.6576 -DE/DX = 0.0 ! ! A31 A(14,17,18) 111.44 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.3099 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 64.5055 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -174.9994 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -176.6236 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -56.8082 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 63.6869 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 63.3597 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -176.8249 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -56.3298 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.7945 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -178.7807 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -58.9086 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -178.207 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -57.7821 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 62.0899 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -58.073 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 62.3518 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.7762 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.5654 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.9269 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.7389 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.1167 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.7552 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.579 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.1881 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.4504 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.8838 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -59.5342 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -176.3189 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 58.8859 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 60.2116 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -56.5731 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 178.6317 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -179.4386 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 63.7767 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -61.0185 -DE/DX = 0.0 ! ! D37 D(1,14,17,18) 103.8716 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) -140.7174 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) -15.8161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426406 -1.458844 0.000018 2 6 0 0.061010 -0.765478 1.248795 3 1 0 -0.399954 0.221236 1.305226 4 1 0 -0.226266 -1.361829 2.114844 5 1 0 1.143791 -0.668666 1.189285 6 6 0 -1.929480 -1.503655 -0.014133 7 1 0 -2.317514 -0.484350 -0.006808 8 1 0 -2.265634 -2.026103 -0.910727 9 1 0 -2.274772 -2.034608 0.873203 10 6 0 0.133695 -2.854005 -0.053943 11 1 0 -0.217688 -3.344251 -0.963333 12 1 0 1.220983 -2.793793 -0.046952 13 1 0 -0.212396 -3.407286 0.819159 14 6 0 0.052016 -0.652192 -1.237538 15 1 0 -0.387210 0.340940 -1.114724 16 1 0 -0.379782 -1.153626 -2.108906 17 8 0 1.422350 -0.557907 -1.251256 18 1 0 1.811391 -1.158424 -1.901373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509229 0.000000 3 H 2.127660 1.090540 0.000000 4 H 2.126489 1.090048 1.786545 0.000000 5 H 2.122323 1.088728 1.785642 1.792817 0.000000 6 C 1.503808 2.470211 2.656202 2.730127 3.404470 7 H 2.127433 2.704246 2.428234 3.105590 3.666775 8 H 2.129319 3.415550 3.666298 3.708687 4.228104 9 H 2.123773 2.684705 2.964865 2.488108 3.694899 10 C 1.504360 2.462591 3.404296 2.657028 2.709542 11 H 2.127526 3.408996 4.229927 3.661317 3.694069 12 H 2.120893 2.671808 3.680519 2.969581 2.459757 13 H 2.124433 2.690444 3.665735 2.421340 3.078356 14 C 1.552778 2.488928 2.726316 3.437948 2.661149 15 H 2.117406 2.647883 2.422942 3.654509 2.944779 16 H 2.131407 3.408682 3.680619 4.231664 3.665314 17 O 2.407338 2.854223 3.234727 3.833387 2.458883 18 H 2.951826 3.625162 4.132286 4.508151 3.199644 6 7 8 9 10 6 C 0.000000 7 H 1.090691 0.000000 8 H 1.090794 1.787949 0.000000 9 H 1.090185 1.783128 1.783974 0.000000 10 C 2.466114 3.409679 2.678857 2.707716 0.000000 11 H 2.686820 3.674675 2.436055 3.052806 1.091238 12 H 3.404548 4.225647 3.673139 3.693690 1.088976 13 H 2.695656 3.695578 3.019264 2.478016 1.090048 14 C 2.479523 2.675358 2.714026 3.432236 2.501109 15 H 2.644320 2.373743 3.028693 3.627392 3.406504 16 H 2.629098 2.936248 2.398601 3.641441 2.716214 17 O 3.695900 3.942162 3.984066 4.512503 2.892448 18 H 4.204161 4.592560 4.284434 5.016244 3.017061 11 12 13 14 15 11 H 0.000000 12 H 1.792354 0.000000 13 H 1.783613 1.783562 0.000000 14 C 2.719395 2.714854 3.448254 0.000000 15 H 3.692193 3.681436 4.221334 1.092847 0.000000 16 H 2.477388 3.082897 3.698725 1.094153 1.795044 17 O 3.245973 2.547565 3.883036 1.373642 2.025111 18 H 3.126487 2.542025 4.068708 1.947395 2.775024 16 17 18 16 H 0.000000 17 O 2.082817 0.000000 18 H 2.200984 0.966761 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): 4.5528768 2.6802782 2.6737448 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24406 -1.17541 -0.92491 -0.91951 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48764 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00025 0.00603 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29679 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42201 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54796 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83374 0.89924 0.99081 1.03815 1.06079 Alpha virt. eigenvalues -- 1.19254 1.26022 1.26831 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31470 1.42938 1.43204 1.55176 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62959 1.63728 1.64975 1.65624 Alpha virt. eigenvalues -- 1.68974 1.69916 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91289 1.91718 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05324 2.11107 2.11933 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23111 2.27102 2.39916 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44842 2.45109 2.46128 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53002 2.63703 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73454 2.74440 2.74782 Alpha virt. eigenvalues -- 2.76833 2.81846 2.97622 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25589 3.28283 3.31123 3.33347 3.79753 Alpha virt. eigenvalues -- 3.98782 4.31197 4.33469 4.34016 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962876 0.234235 -0.030279 -0.029290 -0.028626 0.232366 2 C 0.234235 4.938267 0.389073 0.391117 0.389120 -0.043569 3 H -0.030279 0.389073 0.506185 -0.024011 -0.021559 -0.002719 4 H -0.029290 0.391117 -0.024011 0.505069 -0.022297 -0.003286 5 H -0.028626 0.389120 -0.021559 -0.022297 0.474001 0.003707 6 C 0.232366 -0.043569 -0.002719 -0.003286 0.003707 4.920462 7 H -0.029918 -0.003423 0.003259 -0.000321 0.000017 0.389735 8 H -0.029725 0.003940 0.000043 -0.000009 -0.000182 0.389135 9 H -0.027540 -0.002435 -0.000519 0.003095 0.000006 0.391296 10 C 0.225082 -0.046602 0.003875 -0.003245 -0.003001 -0.042119 11 H -0.030477 0.003936 -0.000202 0.000049 0.000014 -0.003163 12 H -0.032515 -0.002798 0.000042 -0.000538 0.003208 0.004101 13 H -0.028516 -0.003367 0.000019 0.003399 -0.000308 -0.002642 14 C 0.165878 -0.039804 -0.002215 0.003542 -0.005801 -0.035582 15 H -0.048956 -0.004799 0.003716 -0.000042 -0.000241 -0.000498 16 H -0.039512 0.004341 -0.000023 -0.000158 0.000337 0.000321 17 O -0.062563 -0.004484 -0.000239 0.000073 0.011026 0.002112 18 H 0.000481 0.000025 0.000003 -0.000005 -0.000289 -0.000083 7 8 9 10 11 12 1 N -0.029918 -0.029725 -0.027540 0.225082 -0.030477 -0.032515 2 C -0.003423 0.003940 -0.002435 -0.046602 0.003936 -0.002798 3 H 0.003259 0.000043 -0.000519 0.003875 -0.000202 0.000042 4 H -0.000321 -0.000009 0.003095 -0.003245 0.000049 -0.000538 5 H 0.000017 -0.000182 0.000006 -0.003001 0.000014 0.003208 6 C 0.389735 0.389135 0.391296 -0.042119 -0.003163 0.004101 7 H 0.501417 -0.023639 -0.023140 0.004072 0.000004 -0.000187 8 H -0.023639 0.506258 -0.023208 -0.003094 0.003269 0.000036 9 H -0.023140 -0.023208 0.496933 -0.003451 -0.000344 -0.000054 10 C 0.004072 -0.003094 -0.003451 4.942819 0.387541 0.386614 11 H 0.000004 0.003269 -0.000344 0.387541 0.514747 -0.023884 12 H -0.000187 0.000036 -0.000054 0.386614 -0.023884 0.498333 13 H 0.000010 -0.000387 0.002948 0.392166 -0.023186 -0.021881 14 C -0.002560 -0.003342 0.002799 -0.033166 -0.002092 -0.003737 15 H 0.004625 -0.000398 -0.000247 0.004591 -0.000034 0.000226 16 H -0.000732 0.003943 -0.000068 -0.005389 0.003611 0.000187 17 O 0.000045 0.000026 -0.000081 -0.000111 -0.000480 0.010600 18 H 0.000004 -0.000013 0.000003 0.001972 -0.000044 0.000202 13 14 15 16 17 18 1 N -0.028516 0.165878 -0.048956 -0.039512 -0.062563 0.000481 2 C -0.003367 -0.039804 -0.004799 0.004341 -0.004484 0.000025 3 H 0.000019 -0.002215 0.003716 -0.000023 -0.000239 0.000003 4 H 0.003399 0.003542 -0.000042 -0.000158 0.000073 -0.000005 5 H -0.000308 -0.005801 -0.000241 0.000337 0.011026 -0.000289 6 C -0.002642 -0.035582 -0.000498 0.000321 0.002112 -0.000083 7 H 0.000010 -0.002560 0.004625 -0.000732 0.000045 0.000004 8 H -0.000387 -0.003342 -0.000398 0.003943 0.000026 -0.000013 9 H 0.002948 0.002799 -0.000247 -0.000068 -0.000081 0.000003 10 C 0.392166 -0.033166 0.004591 -0.005389 -0.000111 0.001972 11 H -0.023186 -0.002092 -0.000034 0.003611 -0.000480 -0.000044 12 H -0.021881 -0.003737 0.000226 0.000187 0.010600 0.000202 13 H 0.493668 0.003678 -0.000144 -0.000040 0.000203 -0.000018 14 C 0.003678 4.733981 0.402648 0.386354 0.274762 -0.025487 15 H -0.000144 0.402648 0.530507 -0.033447 -0.037687 0.005453 16 H -0.000040 0.386354 -0.033447 0.556283 -0.025108 -0.011226 17 O 0.000203 0.274762 -0.037687 -0.025108 8.022567 0.297585 18 H -0.000018 -0.025487 0.005453 -0.011226 0.297585 0.377032 Mulliken charges: 1 1 N -0.403002 2 C -0.202773 3 H 0.175553 4 H 0.176859 5 H 0.200867 6 C -0.199574 7 H 0.180730 8 H 0.177346 9 H 0.184007 10 C -0.208552 11 H 0.170738 12 H 0.182046 13 H 0.184397 14 C 0.180146 15 H 0.174729 16 H 0.160327 17 O -0.488248 18 H 0.354405 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403002 2 C 0.350506 6 C 0.342509 10 C 0.328629 14 C 0.515202 17 O -0.133843 Electronic spatial extent (au): = 926.2035 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0379 Y= -7.8646 Z= -1.3484 Tot= 8.2355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3236 YY= -19.5743 ZZ= -26.8780 XY= 0.6741 XZ= -2.2452 YZ= 2.9450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0649 YY= 5.6843 ZZ= -1.6194 XY= 0.6741 XZ= -2.2452 YZ= 2.9450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5701 YYY= 105.4867 ZZZ= 10.6267 XYY= 3.5152 XXY= 34.7925 XXZ= 1.1492 XZZ= 11.6896 YZZ= 34.4718 YYZ= 3.1051 XYZ= 5.8212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.7314 YYYY= -492.4146 ZZZZ= -207.6568 XXXY= -41.0516 XXXZ= 15.2746 YYYX= -39.5832 YYYZ= -9.3106 ZZZX= 11.0695 ZZZY= 1.5453 XXYY= -125.5978 XXZZ= -71.2108 YYZZ= -117.1399 XXYZ= 7.2788 YYXZ= 0.9760 ZZXY= -21.6350 N-N= 2.849051900801D+02 E-N=-1.231896343233D+03 KE= 2.866401877977D+02 1\1\GINC-CX1-29-9-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 8-Jan-2014\0\\# opt=vtight freq b3lyp/6-31g(d,p) nosymm geom=connectiv ity int=ultrafine\\[N(CH3)3(CH2OH)]+ optimisation frequency\\1,1\N,-0. 4264061538,-1.4588437078,0.0000184708\C,0.0610101646,-0.765477745,1.24 87949117\H,-0.3999538293,0.2212364467,1.3052261968\H,-0.2262663379,-1. 3618290392,2.1148440691\H,1.1437909501,-0.6686659292,1.1892851775\C,-1 .9294799588,-1.5036552356,-0.0141330879\H,-2.3175137468,-0.4843501645, -0.0068077353\H,-2.265633695,-2.0261025562,-0.910726781\H,-2.274772206 5,-2.0346080595,0.8732031823\C,0.133694709,-2.8540049455,-0.0539433904 \H,-0.2176881171,-3.3442507871,-0.9633326176\H,1.2209826586,-2.7937928 389,-0.046951739\H,-0.212395537,-3.4072855067,0.8191586553\C,0.0520163 625,-0.652192034,-1.2375375107\H,-0.3872100138,0.3409403496,-1.1147237 942\H,-0.3797824208,-1.1536261686,-2.1089063802\O,1.4223501168,-0.5579 065231,-1.2512559556\H,1.8113906154,-1.1584243453,-1.9013733914\\Versi on=ES64L-G09RevD.01\HF=-289.3947064\RMSD=5.121e-09\RMSF=3.463e-07\Dipo le=-0.5717549,-0.6042619,-0.1191511\Quadrupole=-3.022177,4.2261544,-1. 2039774,0.501188,-1.6692721,2.1895167\PG=C01 [X(C4H12N1O1)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 1 hours 19 minutes 20.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 11:36:55 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------------------- [N(CH3)3(CH2OH)]+ optimisation frequency ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.4264061538,-1.4588437078,0.0000184708 C,0,0.0610101646,-0.765477745,1.2487949117 H,0,-0.3999538293,0.2212364467,1.3052261968 H,0,-0.2262663379,-1.3618290392,2.1148440691 H,0,1.1437909501,-0.6686659292,1.1892851775 C,0,-1.9294799588,-1.5036552356,-0.0141330879 H,0,-2.3175137468,-0.4843501645,-0.0068077353 H,0,-2.265633695,-2.0261025562,-0.910726781 H,0,-2.2747722065,-2.0346080595,0.8732031823 C,0,0.133694709,-2.8540049455,-0.0539433904 H,0,-0.2176881171,-3.3442507871,-0.9633326176 H,0,1.2209826586,-2.7937928389,-0.046951739 H,0,-0.212395537,-3.4072855067,0.8191586553 C,0,0.0520163625,-0.652192034,-1.2375375107 H,0,-0.3872100138,0.3409403496,-1.1147237942 H,0,-0.3797824208,-1.1536261686,-2.1089063802 O,0,1.4223501168,-0.5579065231,-1.2512559556 H,0,1.8113906154,-1.1584243453,-1.9013733914 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5038 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5044 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5528 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.09 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.089 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.09 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0928 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.3736 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.1376 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6033 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.7408 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.1307 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 108.4174 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.7842 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.7829 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.7198 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.4706 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.0287 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 110.0449 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.7433 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.1282 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.2706 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.8703 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.0899 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.6945 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.7641 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.0656 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 108.677 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.8922 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.5911 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.7082 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.8726 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 104.9925 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 105.965 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 110.5474 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 110.3257 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.8579 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 114.6576 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 111.44 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.3099 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 64.5055 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -174.9994 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -176.6236 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -56.8082 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 63.6869 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 63.3597 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -176.8249 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -56.3298 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 60.7945 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -178.7807 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -58.9086 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -178.207 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -57.7821 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 62.0899 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -58.073 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 62.3518 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -177.7762 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -179.5654 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -58.9269 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 60.7389 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 59.1167 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 179.7552 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -60.579 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.1881 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.4504 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -179.8838 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -59.5342 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) -176.3189 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) 58.8859 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) 60.2116 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) -56.5731 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 178.6317 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) -179.4386 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) 63.7767 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) -61.0185 calculate D2E/DX2 analytically ! ! D37 D(1,14,17,18) 103.8716 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,18) -140.7174 calculate D2E/DX2 analytically ! ! D39 D(16,14,17,18) -15.8161 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426406 -1.458844 0.000018 2 6 0 0.061010 -0.765478 1.248795 3 1 0 -0.399954 0.221236 1.305226 4 1 0 -0.226266 -1.361829 2.114844 5 1 0 1.143791 -0.668666 1.189285 6 6 0 -1.929480 -1.503655 -0.014133 7 1 0 -2.317514 -0.484350 -0.006808 8 1 0 -2.265634 -2.026103 -0.910727 9 1 0 -2.274772 -2.034608 0.873203 10 6 0 0.133695 -2.854005 -0.053943 11 1 0 -0.217688 -3.344251 -0.963333 12 1 0 1.220983 -2.793793 -0.046952 13 1 0 -0.212396 -3.407286 0.819159 14 6 0 0.052016 -0.652192 -1.237538 15 1 0 -0.387210 0.340940 -1.114724 16 1 0 -0.379782 -1.153626 -2.108906 17 8 0 1.422350 -0.557907 -1.251256 18 1 0 1.811391 -1.158424 -1.901373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509229 0.000000 3 H 2.127660 1.090540 0.000000 4 H 2.126489 1.090048 1.786545 0.000000 5 H 2.122323 1.088728 1.785642 1.792817 0.000000 6 C 1.503808 2.470211 2.656202 2.730127 3.404470 7 H 2.127433 2.704246 2.428234 3.105590 3.666775 8 H 2.129319 3.415550 3.666298 3.708687 4.228104 9 H 2.123773 2.684705 2.964865 2.488108 3.694899 10 C 1.504360 2.462591 3.404296 2.657028 2.709542 11 H 2.127526 3.408996 4.229927 3.661317 3.694069 12 H 2.120893 2.671808 3.680519 2.969581 2.459757 13 H 2.124433 2.690444 3.665735 2.421340 3.078356 14 C 1.552778 2.488928 2.726316 3.437948 2.661149 15 H 2.117406 2.647883 2.422942 3.654509 2.944779 16 H 2.131407 3.408682 3.680619 4.231664 3.665314 17 O 2.407338 2.854223 3.234727 3.833387 2.458883 18 H 2.951826 3.625162 4.132286 4.508151 3.199644 6 7 8 9 10 6 C 0.000000 7 H 1.090691 0.000000 8 H 1.090794 1.787949 0.000000 9 H 1.090185 1.783128 1.783974 0.000000 10 C 2.466114 3.409679 2.678857 2.707716 0.000000 11 H 2.686820 3.674675 2.436055 3.052806 1.091238 12 H 3.404548 4.225647 3.673139 3.693690 1.088976 13 H 2.695656 3.695578 3.019264 2.478016 1.090048 14 C 2.479523 2.675358 2.714026 3.432236 2.501109 15 H 2.644320 2.373743 3.028693 3.627392 3.406504 16 H 2.629098 2.936248 2.398601 3.641441 2.716214 17 O 3.695900 3.942162 3.984066 4.512503 2.892448 18 H 4.204161 4.592560 4.284434 5.016244 3.017061 11 12 13 14 15 11 H 0.000000 12 H 1.792354 0.000000 13 H 1.783613 1.783562 0.000000 14 C 2.719395 2.714854 3.448254 0.000000 15 H 3.692193 3.681436 4.221334 1.092847 0.000000 16 H 2.477388 3.082897 3.698725 1.094153 1.795044 17 O 3.245973 2.547565 3.883036 1.373642 2.025111 18 H 3.126487 2.542025 4.068708 1.947395 2.775024 16 17 18 16 H 0.000000 17 O 2.082817 0.000000 18 H 2.200984 0.966761 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): 4.5528768 2.6802782 2.6737448 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 284.9051900801 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -289.394706364 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.95D+01 1.69D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.75D+00 2.22D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.50D-02 2.65D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 2.21D-05 5.47D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.69D-08 1.68D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.30D-12 3.50D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 4.44D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 287 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24406 -1.17541 -0.92491 -0.91951 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48764 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00025 0.00603 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29679 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42201 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54796 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83374 0.89924 0.99081 1.03815 1.06079 Alpha virt. eigenvalues -- 1.19254 1.26022 1.26831 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31470 1.42938 1.43204 1.55176 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62959 1.63728 1.64975 1.65624 Alpha virt. eigenvalues -- 1.68974 1.69916 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91289 1.91718 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05324 2.11107 2.11933 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23111 2.27102 2.39916 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44842 2.45109 2.46128 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53002 2.63703 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73454 2.74440 2.74782 Alpha virt. eigenvalues -- 2.76833 2.81846 2.97622 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25589 3.28283 3.31123 3.33347 3.79753 Alpha virt. eigenvalues -- 3.98782 4.31197 4.33469 4.34016 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962875 0.234235 -0.030279 -0.029290 -0.028626 0.232366 2 C 0.234235 4.938267 0.389073 0.391117 0.389120 -0.043569 3 H -0.030279 0.389073 0.506185 -0.024011 -0.021559 -0.002719 4 H -0.029290 0.391117 -0.024011 0.505069 -0.022297 -0.003286 5 H -0.028626 0.389120 -0.021559 -0.022297 0.474001 0.003707 6 C 0.232366 -0.043569 -0.002719 -0.003286 0.003707 4.920462 7 H -0.029918 -0.003423 0.003259 -0.000321 0.000017 0.389735 8 H -0.029725 0.003940 0.000043 -0.000009 -0.000182 0.389135 9 H -0.027540 -0.002435 -0.000519 0.003095 0.000006 0.391296 10 C 0.225082 -0.046602 0.003875 -0.003245 -0.003001 -0.042119 11 H -0.030477 0.003936 -0.000202 0.000049 0.000014 -0.003163 12 H -0.032515 -0.002798 0.000042 -0.000538 0.003208 0.004101 13 H -0.028516 -0.003367 0.000019 0.003399 -0.000308 -0.002642 14 C 0.165878 -0.039804 -0.002215 0.003542 -0.005801 -0.035582 15 H -0.048956 -0.004799 0.003716 -0.000042 -0.000241 -0.000498 16 H -0.039512 0.004341 -0.000023 -0.000158 0.000337 0.000321 17 O -0.062563 -0.004483 -0.000239 0.000073 0.011026 0.002112 18 H 0.000481 0.000025 0.000003 -0.000005 -0.000289 -0.000083 7 8 9 10 11 12 1 N -0.029918 -0.029725 -0.027540 0.225082 -0.030477 -0.032515 2 C -0.003423 0.003940 -0.002435 -0.046602 0.003936 -0.002798 3 H 0.003259 0.000043 -0.000519 0.003875 -0.000202 0.000042 4 H -0.000321 -0.000009 0.003095 -0.003245 0.000049 -0.000538 5 H 0.000017 -0.000182 0.000006 -0.003001 0.000014 0.003208 6 C 0.389735 0.389135 0.391296 -0.042119 -0.003163 0.004101 7 H 0.501417 -0.023639 -0.023140 0.004072 0.000004 -0.000187 8 H -0.023639 0.506258 -0.023208 -0.003094 0.003269 0.000036 9 H -0.023140 -0.023208 0.496933 -0.003451 -0.000344 -0.000054 10 C 0.004072 -0.003094 -0.003451 4.942819 0.387541 0.386614 11 H 0.000004 0.003269 -0.000344 0.387541 0.514747 -0.023884 12 H -0.000187 0.000036 -0.000054 0.386614 -0.023884 0.498333 13 H 0.000010 -0.000387 0.002948 0.392166 -0.023186 -0.021881 14 C -0.002560 -0.003342 0.002799 -0.033166 -0.002092 -0.003737 15 H 0.004625 -0.000398 -0.000247 0.004591 -0.000034 0.000226 16 H -0.000732 0.003943 -0.000068 -0.005389 0.003611 0.000187 17 O 0.000045 0.000026 -0.000081 -0.000111 -0.000480 0.010600 18 H 0.000004 -0.000013 0.000003 0.001972 -0.000044 0.000202 13 14 15 16 17 18 1 N -0.028516 0.165878 -0.048956 -0.039512 -0.062563 0.000481 2 C -0.003367 -0.039804 -0.004799 0.004341 -0.004483 0.000025 3 H 0.000019 -0.002215 0.003716 -0.000023 -0.000239 0.000003 4 H 0.003399 0.003542 -0.000042 -0.000158 0.000073 -0.000005 5 H -0.000308 -0.005801 -0.000241 0.000337 0.011026 -0.000289 6 C -0.002642 -0.035582 -0.000498 0.000321 0.002112 -0.000083 7 H 0.000010 -0.002560 0.004625 -0.000732 0.000045 0.000004 8 H -0.000387 -0.003342 -0.000398 0.003943 0.000026 -0.000013 9 H 0.002948 0.002799 -0.000247 -0.000068 -0.000081 0.000003 10 C 0.392166 -0.033166 0.004591 -0.005389 -0.000111 0.001972 11 H -0.023186 -0.002092 -0.000034 0.003611 -0.000480 -0.000044 12 H -0.021881 -0.003737 0.000226 0.000187 0.010600 0.000202 13 H 0.493668 0.003678 -0.000144 -0.000040 0.000203 -0.000018 14 C 0.003678 4.733981 0.402648 0.386354 0.274762 -0.025487 15 H -0.000144 0.402648 0.530507 -0.033447 -0.037687 0.005453 16 H -0.000040 0.386354 -0.033447 0.556283 -0.025107 -0.011226 17 O 0.000203 0.274762 -0.037687 -0.025107 8.022567 0.297585 18 H -0.000018 -0.025487 0.005453 -0.011226 0.297585 0.377032 Mulliken charges: 1 1 N -0.403001 2 C -0.202773 3 H 0.175553 4 H 0.176859 5 H 0.200867 6 C -0.199574 7 H 0.180730 8 H 0.177346 9 H 0.184007 10 C -0.208552 11 H 0.170737 12 H 0.182046 13 H 0.184397 14 C 0.180146 15 H 0.174729 16 H 0.160327 17 O -0.488248 18 H 0.354405 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403001 2 C 0.350506 6 C 0.342509 10 C 0.328629 14 C 0.515202 17 O -0.133843 APT charges: 1 1 N -0.445085 2 C 0.172438 3 H 0.047172 4 H 0.048828 5 H 0.076067 6 C 0.181502 7 H 0.050266 8 H 0.046044 9 H 0.053749 10 C 0.165978 11 H 0.040981 12 H 0.061138 13 H 0.055082 14 C 0.702364 15 H 0.009861 16 H -0.001566 17 O -0.576522 18 H 0.311704 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445085 2 C 0.344505 6 C 0.331561 10 C 0.323178 14 C 0.710659 17 O -0.264818 Electronic spatial extent (au): = 926.2035 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0379 Y= -7.8646 Z= -1.3484 Tot= 8.2355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3236 YY= -19.5743 ZZ= -26.8780 XY= 0.6741 XZ= -2.2452 YZ= 2.9450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0649 YY= 5.6843 ZZ= -1.6194 XY= 0.6741 XZ= -2.2452 YZ= 2.9450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5701 YYY= 105.4867 ZZZ= 10.6267 XYY= 3.5152 XXY= 34.7925 XXZ= 1.1492 XZZ= 11.6896 YZZ= 34.4718 YYZ= 3.1051 XYZ= 5.8212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.7314 YYYY= -492.4147 ZZZZ= -207.6568 XXXY= -41.0516 XXXZ= 15.2746 YYYX= -39.5832 YYYZ= -9.3106 ZZZX= 11.0695 ZZZY= 1.5453 XXYY= -125.5979 XXZZ= -71.2108 YYZZ= -117.1399 XXYZ= 7.2788 YYXZ= 0.9760 ZZXY= -21.6350 N-N= 2.849051900801D+02 E-N=-1.231896338557D+03 KE= 2.866401865963D+02 Exact polarizability: 52.903 0.023 49.927 -2.085 0.281 51.242 Approx polarizability: 71.762 0.184 67.919 -1.927 0.850 68.696 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.6930 -7.6045 -4.7654 -0.0004 -0.0001 0.0005 Low frequencies --- 130.7079 213.6972 255.6339 Diagonal vibrational polarizability: 11.3741654 19.5452359 22.3857484 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 130.7077 213.6967 255.6338 Red. masses -- 2.1593 1.1215 2.6837 Frc consts -- 0.0217 0.0302 0.1033 IR Inten -- 5.1072 3.4058 28.4045 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.02 0.00 -0.01 -0.01 -0.04 0.02 -0.06 2 6 -0.08 0.01 0.07 0.04 -0.01 -0.02 0.02 0.09 -0.11 3 1 -0.27 -0.09 0.20 -0.18 -0.12 0.14 -0.10 0.04 -0.09 4 1 0.08 -0.13 0.03 0.31 -0.15 -0.03 0.20 0.07 -0.07 5 1 -0.10 0.21 0.03 0.00 0.24 -0.19 0.00 0.22 -0.24 6 6 0.00 -0.04 -0.03 0.00 0.02 0.01 -0.04 -0.06 0.09 7 1 -0.06 -0.06 -0.18 0.03 0.03 -0.36 -0.09 -0.08 -0.05 8 1 0.07 -0.18 0.03 -0.02 -0.30 0.20 -0.10 -0.23 0.22 9 1 -0.01 0.06 0.03 -0.01 0.35 0.21 0.09 0.08 0.22 10 6 0.08 0.08 -0.02 -0.04 -0.03 0.00 0.03 0.05 -0.13 11 1 0.26 0.15 -0.14 0.17 0.07 -0.13 -0.21 -0.01 -0.01 12 1 0.08 0.13 0.17 -0.04 -0.08 0.28 0.02 0.13 -0.46 13 1 -0.05 -0.03 -0.14 -0.28 -0.10 -0.14 0.31 0.08 0.00 14 6 0.00 0.12 0.07 0.00 -0.02 -0.01 -0.01 0.01 0.00 15 1 0.22 0.19 0.27 -0.04 -0.04 -0.05 0.01 0.03 -0.03 16 1 -0.22 0.33 0.06 0.05 -0.06 -0.01 0.07 0.05 -0.06 17 8 0.02 -0.17 -0.10 0.00 0.06 0.02 0.02 -0.14 0.22 18 1 -0.20 -0.20 -0.20 0.06 -0.02 0.13 0.02 0.28 -0.17 4 5 6 A A A Frequencies -- 268.1219 287.2211 342.4658 Red. masses -- 1.0598 1.1519 1.5488 Frc consts -- 0.0449 0.0560 0.1070 IR Inten -- 1.8421 0.0317 50.4013 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 2 6 0.01 0.03 -0.02 0.01 0.03 -0.03 -0.09 0.00 0.04 3 1 -0.23 -0.09 0.13 0.29 0.17 -0.23 -0.11 0.00 0.01 4 1 0.31 -0.11 -0.02 -0.29 0.22 0.00 -0.16 0.00 0.01 5 1 -0.02 0.31 -0.20 0.05 -0.28 0.12 -0.09 0.02 0.14 6 6 -0.01 -0.01 0.02 0.00 -0.03 0.06 -0.01 -0.03 0.11 7 1 -0.03 -0.02 0.45 -0.03 -0.04 0.10 -0.04 -0.04 0.07 8 1 -0.03 0.35 -0.18 -0.04 -0.02 0.06 -0.08 -0.11 0.18 9 1 0.03 -0.38 -0.19 0.06 -0.06 0.06 0.09 0.03 0.19 10 6 -0.01 0.01 -0.01 0.02 0.02 -0.05 -0.01 0.03 -0.09 11 1 0.12 0.07 -0.09 0.36 0.19 -0.27 -0.15 0.05 -0.05 12 1 -0.01 0.00 0.16 0.02 0.02 0.36 -0.01 0.03 -0.25 13 1 -0.15 -0.04 -0.09 -0.31 -0.14 -0.28 0.15 -0.01 -0.05 14 6 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 0.06 -0.02 -0.05 15 1 0.00 -0.02 -0.07 -0.01 0.00 -0.04 0.09 0.00 -0.13 16 1 0.04 -0.06 -0.01 0.00 -0.02 -0.01 0.07 -0.09 -0.02 17 8 0.01 -0.02 0.02 -0.01 -0.03 0.04 0.05 0.04 -0.06 18 1 0.04 -0.12 0.14 0.00 -0.03 0.06 0.13 -0.56 0.54 7 8 9 A A A Frequencies -- 355.2482 393.0303 433.7267 Red. masses -- 2.1917 1.6621 2.5008 Frc consts -- 0.1630 0.1513 0.2772 IR Inten -- 4.5868 27.9960 3.6700 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.01 -0.04 0.02 0.01 0.08 -0.02 0.12 2 6 -0.07 -0.08 0.08 0.13 -0.04 -0.02 0.01 0.17 0.08 3 1 -0.13 -0.11 0.18 0.26 0.02 0.05 -0.08 0.14 -0.12 4 1 -0.09 -0.20 -0.01 0.17 -0.02 0.00 0.02 0.29 0.17 5 1 -0.07 -0.01 0.16 0.13 -0.16 -0.16 0.01 0.26 0.09 6 6 0.00 0.17 0.01 -0.04 0.01 -0.10 0.10 0.01 -0.09 7 1 0.16 0.23 0.01 -0.04 0.01 -0.19 0.11 0.01 -0.19 8 1 -0.09 0.22 0.01 0.07 -0.02 -0.13 0.26 0.01 -0.16 9 1 -0.08 0.23 0.02 -0.15 0.03 -0.13 -0.09 0.02 -0.16 10 6 0.15 0.07 -0.05 0.07 0.07 0.01 -0.04 -0.07 -0.15 11 1 0.25 0.08 -0.09 0.06 -0.01 0.05 -0.22 0.19 -0.23 12 1 0.14 0.25 -0.03 0.06 0.18 -0.05 -0.04 -0.20 -0.28 13 1 0.22 -0.04 -0.09 0.20 0.07 0.06 -0.02 -0.23 -0.24 14 6 -0.04 -0.14 -0.06 -0.06 0.00 0.02 -0.05 -0.10 0.10 15 1 -0.17 -0.16 -0.28 0.00 0.03 0.00 -0.10 -0.11 0.03 16 1 0.06 -0.35 0.01 -0.07 0.01 0.02 -0.07 -0.18 0.16 17 8 -0.05 -0.05 0.02 -0.07 -0.02 0.05 -0.06 -0.01 0.00 18 1 0.02 0.21 -0.17 -0.03 -0.53 0.54 -0.07 -0.06 0.05 10 11 12 A A A Frequencies -- 448.9533 551.7399 736.4850 Red. masses -- 2.1558 3.0588 4.1979 Frc consts -- 0.2560 0.5486 1.3416 IR Inten -- 6.2341 2.2589 21.8523 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.13 0.04 0.14 0.07 -0.12 0.01 0.02 -0.02 2 6 0.08 -0.03 0.13 -0.05 -0.04 0.00 -0.08 -0.12 -0.22 3 1 0.16 0.00 0.31 -0.16 -0.09 0.08 -0.06 -0.11 -0.20 4 1 0.06 -0.17 0.03 -0.20 -0.21 -0.17 -0.06 -0.11 -0.22 5 1 0.08 -0.14 0.10 -0.05 0.04 0.24 -0.08 -0.11 -0.22 6 6 0.00 -0.12 -0.04 0.26 0.01 0.01 0.12 0.00 0.00 7 1 -0.26 -0.22 -0.10 0.19 -0.02 0.05 0.07 -0.02 0.05 8 1 0.19 -0.24 -0.04 0.17 -0.01 0.05 0.08 -0.03 0.04 9 1 0.07 -0.19 -0.05 0.36 0.00 0.04 0.25 -0.02 0.04 10 6 -0.11 0.14 -0.01 -0.05 -0.01 0.04 -0.09 0.24 0.01 11 1 -0.16 0.20 -0.02 -0.15 -0.10 0.13 -0.07 0.23 0.01 12 1 -0.11 0.03 -0.02 -0.03 -0.25 0.07 -0.09 0.24 0.00 13 1 -0.16 0.13 -0.03 -0.20 0.24 0.13 -0.08 0.24 0.01 14 6 0.02 -0.05 -0.08 -0.11 0.07 -0.08 0.01 -0.19 0.31 15 1 -0.08 -0.05 -0.35 -0.08 0.08 -0.08 -0.02 -0.20 0.25 16 1 0.11 -0.29 0.01 -0.12 0.10 -0.10 -0.03 -0.18 0.32 17 8 0.02 -0.02 -0.01 -0.13 -0.06 0.10 0.03 0.04 -0.05 18 1 0.06 0.22 -0.21 -0.08 -0.21 0.27 -0.08 -0.03 -0.06 13 14 15 A A A Frequencies -- 838.3874 931.4432 982.3184 Red. masses -- 3.2730 2.4718 2.3496 Frc consts -- 1.3555 1.2635 1.3358 IR Inten -- 95.9949 22.4497 11.8489 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 -0.13 0.21 0.01 0.17 0.12 0.20 -0.04 0.06 2 6 -0.06 -0.08 -0.08 -0.08 -0.07 -0.16 0.04 -0.06 -0.08 3 1 -0.01 -0.05 -0.23 0.04 -0.02 0.03 -0.23 -0.17 -0.25 4 1 0.12 0.16 0.15 -0.01 -0.10 -0.16 -0.15 -0.01 -0.10 5 1 -0.07 -0.08 -0.28 -0.07 -0.13 -0.16 0.04 0.21 0.32 6 6 0.19 -0.02 0.04 -0.02 0.04 0.03 -0.18 -0.03 0.03 7 1 0.34 0.04 -0.09 -0.28 -0.05 -0.07 0.05 0.06 -0.08 8 1 0.32 0.08 -0.07 0.31 -0.06 -0.03 -0.02 0.07 -0.09 9 1 -0.25 0.04 -0.08 -0.06 -0.07 -0.05 -0.41 0.01 -0.03 10 6 -0.07 0.11 0.04 0.09 -0.15 0.02 0.03 0.12 0.02 11 1 -0.03 0.27 -0.06 -0.09 0.06 -0.03 -0.25 0.29 0.04 12 1 -0.08 0.28 -0.06 0.09 -0.27 -0.06 0.06 -0.39 -0.03 13 1 0.13 -0.22 -0.08 0.01 -0.18 -0.03 -0.18 0.14 -0.05 14 6 0.05 0.11 -0.19 -0.01 0.10 0.04 0.02 0.02 -0.05 15 1 0.03 0.08 -0.02 -0.13 0.11 -0.43 0.01 0.00 0.07 16 1 0.02 0.05 -0.13 0.11 -0.35 0.25 -0.05 0.03 -0.03 17 8 -0.03 -0.02 0.02 0.02 -0.01 0.00 -0.04 -0.01 0.01 18 1 0.10 0.09 -0.01 -0.20 -0.09 -0.06 0.07 0.03 0.04 16 17 18 A A A Frequencies -- 1032.6785 1075.1419 1122.2986 Red. masses -- 1.2967 1.1954 1.4484 Frc consts -- 0.8148 0.8141 1.0749 IR Inten -- 20.1248 0.3447 38.1501 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.06 0.02 0.00 -0.01 0.00 0.04 0.01 0.02 2 6 -0.01 0.03 -0.05 0.07 -0.04 0.00 -0.03 -0.08 0.03 3 1 0.03 0.03 0.22 -0.23 -0.16 -0.29 0.02 -0.03 -0.31 4 1 -0.08 -0.19 -0.22 -0.15 0.09 0.02 0.18 0.27 0.35 5 1 0.01 -0.07 0.09 0.06 0.26 0.29 -0.06 0.06 -0.23 6 6 0.00 0.04 0.02 0.00 0.06 0.04 -0.03 0.06 -0.08 7 1 -0.24 -0.05 -0.03 -0.34 -0.07 -0.10 -0.31 -0.05 0.17 8 1 0.20 -0.06 0.00 0.36 -0.09 -0.01 -0.21 -0.17 0.12 9 1 0.05 -0.09 -0.04 -0.02 -0.15 -0.09 0.50 -0.04 0.06 10 6 0.00 -0.04 0.04 -0.06 -0.02 -0.04 0.01 0.01 0.01 11 1 -0.02 0.19 -0.07 0.24 -0.29 -0.01 -0.02 0.04 0.00 12 1 0.00 0.06 -0.11 -0.09 0.38 0.10 0.02 -0.07 -0.01 13 1 0.11 -0.27 -0.06 0.13 0.04 0.08 0.00 -0.01 0.00 14 6 0.01 -0.10 -0.05 0.00 0.01 0.00 0.08 0.01 -0.02 15 1 0.26 -0.04 0.37 -0.03 0.00 -0.03 0.13 0.03 0.02 16 1 -0.25 0.32 -0.16 0.02 -0.03 0.01 -0.07 -0.04 0.09 17 8 -0.03 0.01 0.00 0.00 0.00 0.00 -0.09 -0.02 0.00 18 1 0.36 0.16 0.09 -0.03 -0.02 -0.01 0.21 0.11 0.06 19 20 21 A A A Frequencies -- 1132.6239 1183.8997 1219.0789 Red. masses -- 1.2692 3.3420 1.2610 Frc consts -- 0.9593 2.7599 1.1041 IR Inten -- 6.6628 90.6183 8.1358 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.04 -0.01 -0.02 0.00 -0.01 0.01 0.06 0.04 2 6 0.04 0.02 -0.02 0.00 0.07 -0.04 0.04 -0.01 -0.03 3 1 -0.07 -0.03 0.07 0.06 0.08 0.32 -0.09 -0.07 -0.04 4 1 -0.11 -0.11 -0.16 -0.04 -0.20 -0.25 -0.10 -0.01 -0.08 5 1 0.05 0.04 0.21 0.03 -0.11 0.15 0.04 0.10 0.16 6 6 -0.01 0.00 -0.06 0.00 -0.05 0.04 0.00 -0.08 -0.05 7 1 -0.04 -0.01 0.12 0.16 0.02 -0.06 0.33 0.05 0.10 8 1 -0.25 -0.06 0.06 0.02 0.09 -0.05 -0.33 0.09 -0.02 9 1 0.27 0.03 0.06 -0.21 0.03 0.01 -0.01 0.16 0.09 10 6 -0.05 0.00 0.09 -0.02 -0.01 -0.06 -0.05 -0.04 0.00 11 1 0.01 0.33 -0.11 0.13 -0.29 0.03 0.13 -0.08 -0.05 12 1 -0.06 0.23 -0.17 -0.02 0.07 0.13 -0.06 0.24 0.01 13 1 0.21 -0.46 -0.09 0.04 0.16 0.07 0.11 -0.06 0.05 14 6 0.02 0.05 0.01 0.32 0.03 0.07 -0.03 0.02 0.01 15 1 -0.22 -0.05 -0.04 0.19 -0.01 0.01 0.23 0.17 -0.20 16 1 0.23 -0.05 -0.04 0.48 -0.15 0.10 -0.34 -0.17 0.28 17 8 -0.01 0.00 0.01 -0.25 -0.03 -0.03 0.01 -0.01 -0.01 18 1 -0.32 -0.14 -0.06 0.00 0.13 0.01 0.39 0.14 0.08 22 23 24 A A A Frequencies -- 1275.7643 1289.2393 1329.4847 Red. masses -- 2.0421 1.8702 1.7320 Frc consts -- 1.9583 1.8315 1.8037 IR Inten -- 5.9805 1.5448 19.4164 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 -0.04 0.04 -0.06 -0.10 0.15 0.01 0.15 0.10 2 6 -0.12 0.05 -0.02 0.04 0.06 -0.07 0.00 -0.06 -0.03 3 1 0.30 0.22 0.28 -0.11 -0.03 0.27 -0.01 -0.05 -0.09 4 1 0.28 -0.13 -0.01 -0.15 -0.16 -0.28 -0.01 0.13 0.10 5 1 -0.10 -0.30 -0.25 0.07 -0.08 0.27 -0.01 0.13 0.03 6 6 -0.07 0.01 0.00 0.02 0.05 -0.09 0.00 -0.06 -0.04 7 1 -0.04 0.02 0.01 -0.19 -0.03 0.22 0.20 0.02 0.13 8 1 0.04 -0.05 0.00 -0.18 -0.19 0.13 -0.20 0.08 -0.05 9 1 0.00 -0.04 0.00 0.35 0.00 0.01 0.02 0.20 0.12 10 6 -0.11 0.00 -0.05 0.04 0.04 -0.08 -0.01 -0.05 -0.05 11 1 0.29 -0.27 -0.05 -0.09 -0.25 0.12 0.06 -0.14 -0.02 12 1 -0.12 0.33 0.11 0.05 -0.19 0.21 -0.02 0.11 0.14 13 1 0.22 0.05 0.12 -0.14 0.31 0.02 0.05 0.14 0.09 14 6 -0.03 0.03 -0.04 -0.02 0.02 -0.04 0.02 -0.09 -0.05 15 1 -0.19 -0.06 0.09 -0.07 -0.03 0.11 -0.06 -0.17 0.27 16 1 -0.13 -0.06 0.06 -0.09 -0.09 0.06 0.19 0.34 -0.39 17 8 0.03 -0.01 0.01 0.03 0.00 0.00 0.00 0.03 0.02 18 1 -0.01 -0.04 0.02 0.01 -0.01 -0.01 -0.45 -0.13 -0.11 25 26 27 A A A Frequencies -- 1397.2352 1432.8432 1444.7449 Red. masses -- 1.1759 1.1986 1.1430 Frc consts -- 1.3525 1.4498 1.4057 IR Inten -- 17.2285 3.0921 6.6173 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 0.01 0.02 -0.04 0.04 0.00 0.03 0.02 2 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.03 0.02 0.05 3 1 0.01 -0.01 0.00 -0.02 0.01 -0.06 -0.18 -0.06 -0.27 4 1 -0.05 0.03 0.01 0.00 -0.10 -0.07 -0.23 -0.20 -0.20 5 1 0.00 0.06 -0.02 0.00 -0.08 -0.06 0.01 -0.12 -0.37 6 6 0.01 -0.01 -0.01 -0.04 0.01 -0.02 -0.01 -0.01 0.00 7 1 -0.03 -0.02 0.04 0.16 0.08 0.07 0.06 0.02 0.01 8 1 -0.02 0.04 -0.03 0.18 -0.10 -0.02 0.03 0.01 -0.02 9 1 -0.03 0.09 0.04 0.22 -0.04 0.05 0.05 0.01 0.03 10 6 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.04 0.07 0.00 11 1 -0.02 0.04 -0.02 -0.01 0.06 -0.04 0.23 -0.33 0.10 12 1 0.00 0.05 0.01 -0.01 0.09 0.01 0.00 -0.45 0.04 13 1 -0.03 0.06 0.03 -0.03 0.10 0.05 0.30 -0.32 -0.11 14 6 -0.03 0.06 0.04 -0.06 -0.02 0.07 0.00 0.00 0.00 15 1 -0.59 -0.20 0.19 0.30 0.22 -0.52 -0.05 -0.02 0.03 16 1 0.36 0.07 -0.15 0.36 0.34 -0.35 0.03 0.02 -0.02 17 8 0.01 -0.05 -0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 18 1 0.58 0.11 0.16 0.12 0.06 0.01 0.03 0.01 0.00 28 29 30 A A A Frequencies -- 1452.0268 1486.1922 1495.8830 Red. masses -- 1.1445 1.0445 1.0610 Frc consts -- 1.4218 1.3593 1.3988 IR Inten -- 9.2725 0.1021 5.3046 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 -0.03 -0.05 0.03 -0.01 -0.01 -0.02 -0.02 -0.01 3 1 0.14 0.03 0.25 -0.14 -0.11 0.35 0.24 0.10 0.01 4 1 0.15 0.22 0.19 -0.35 0.30 0.08 0.05 -0.03 0.00 5 1 -0.01 0.15 0.31 0.01 0.01 -0.26 -0.03 0.24 0.11 6 6 -0.07 -0.01 0.00 -0.01 0.02 0.01 0.02 0.02 -0.04 7 1 0.39 0.16 -0.03 0.17 0.08 -0.16 0.05 0.02 0.49 8 1 0.39 -0.03 -0.15 -0.12 -0.14 0.14 0.06 -0.45 0.23 9 1 0.39 -0.06 0.14 0.01 -0.30 -0.17 -0.40 0.07 -0.16 10 6 -0.01 0.04 0.00 -0.03 -0.02 -0.01 -0.02 0.02 0.02 11 1 0.09 -0.15 0.06 0.14 0.26 -0.21 0.25 -0.03 -0.06 12 1 0.01 -0.23 -0.01 -0.01 -0.15 0.08 0.00 -0.20 -0.18 13 1 0.10 -0.17 -0.08 0.25 0.21 0.24 0.04 0.01 0.03 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 15 1 -0.06 -0.03 0.07 0.00 0.00 0.02 -0.03 -0.01 -0.10 16 1 -0.02 -0.05 0.04 0.01 -0.02 0.00 -0.03 0.09 -0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2784 1503.6405 1513.6087 Red. masses -- 1.1033 1.0826 1.0907 Frc consts -- 1.4651 1.4421 1.4722 IR Inten -- 3.4952 1.1562 25.4789 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 2 6 -0.01 0.01 -0.05 -0.02 -0.03 -0.02 0.01 -0.02 -0.02 3 1 -0.21 -0.10 0.14 0.33 0.13 0.04 0.02 -0.03 0.36 4 1 0.30 0.20 0.20 0.04 -0.03 0.00 -0.30 0.26 0.08 5 1 0.04 -0.31 0.31 -0.04 0.33 0.13 -0.02 0.13 -0.21 6 6 0.05 -0.01 0.01 0.04 0.01 0.02 0.01 0.00 -0.01 7 1 -0.31 -0.14 -0.10 -0.10 -0.04 -0.25 -0.12 -0.05 0.09 8 1 -0.21 0.22 -0.03 -0.32 0.06 0.11 -0.02 0.01 0.00 9 1 -0.11 0.12 0.02 -0.07 -0.19 -0.15 -0.10 0.11 0.02 10 6 -0.03 0.03 0.01 -0.01 0.03 -0.03 0.01 0.03 0.01 11 1 0.32 -0.05 -0.08 -0.26 -0.08 0.14 -0.01 -0.28 0.17 12 1 0.00 -0.31 -0.15 0.00 -0.08 0.43 0.00 0.13 -0.18 13 1 0.14 0.00 0.05 0.29 -0.25 -0.07 -0.25 -0.19 -0.22 14 6 -0.03 -0.01 0.02 -0.02 -0.01 0.02 -0.06 0.00 0.00 15 1 0.09 0.06 -0.12 0.06 0.05 -0.13 0.30 0.13 0.17 16 1 0.11 0.08 -0.10 0.09 0.08 -0.08 0.31 -0.21 -0.05 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.04 0.02 0.00 0.05 0.03 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1521.4114 1530.1468 1540.4993 Red. masses -- 1.0549 1.0766 1.0727 Frc consts -- 1.4386 1.4852 1.4999 IR Inten -- 33.0726 16.9881 51.1764 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.00 0.03 -0.04 2 6 0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 0.02 0.00 3 1 0.11 0.03 0.15 0.24 0.13 -0.23 -0.25 -0.10 -0.09 4 1 -0.19 0.06 -0.02 0.07 -0.25 -0.13 0.21 0.04 0.09 5 1 -0.02 0.18 -0.13 -0.03 0.22 0.07 0.04 -0.33 0.11 6 6 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 7 1 -0.28 -0.12 0.24 -0.01 0.00 -0.13 0.12 0.05 0.26 8 1 0.26 0.20 -0.23 -0.04 0.10 -0.04 0.13 -0.24 0.09 9 1 0.00 0.45 0.27 0.12 -0.04 0.02 -0.16 0.03 -0.05 10 6 -0.01 0.00 -0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.02 11 1 -0.07 0.22 -0.10 0.25 0.15 -0.18 -0.28 0.11 0.03 12 1 0.00 -0.12 0.27 0.00 -0.15 -0.15 0.00 0.04 0.39 13 1 0.29 0.07 0.15 0.05 0.21 0.17 0.23 -0.10 0.02 14 6 0.01 0.00 0.00 -0.06 0.02 -0.03 -0.04 0.01 -0.01 15 1 0.04 0.03 -0.09 0.28 0.11 0.36 0.19 0.07 0.27 16 1 -0.08 0.00 0.04 0.32 -0.35 0.01 0.23 -0.26 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.00 -0.01 0.03 0.01 0.00 37 38 39 A A A Frequencies -- 3074.3272 3085.3368 3088.6173 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8793 5.7857 5.7960 IR Inten -- 8.9908 1.8074 2.2457 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 3 1 0.02 -0.03 0.00 0.04 -0.08 0.00 -0.15 0.31 0.01 4 1 0.01 0.02 -0.02 0.02 0.04 -0.06 -0.09 -0.19 0.26 5 1 -0.02 0.00 0.00 -0.06 0.00 0.00 0.27 0.02 -0.02 6 6 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 7 1 0.04 -0.12 0.00 -0.17 0.48 0.00 0.06 -0.17 0.00 8 1 0.04 0.06 0.11 -0.15 -0.25 -0.44 0.05 0.08 0.13 9 1 0.03 0.05 -0.08 -0.15 -0.24 0.40 0.05 0.08 -0.13 10 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.01 11 1 0.02 0.02 0.05 0.10 0.13 0.24 0.17 0.22 0.43 12 1 -0.03 0.00 0.00 -0.21 -0.02 0.00 -0.40 -0.03 0.00 13 1 0.01 0.02 -0.03 0.08 0.12 -0.19 0.14 0.21 -0.35 14 6 0.04 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.23 0.54 0.08 -0.03 0.07 0.01 0.03 -0.06 -0.01 16 1 -0.29 -0.37 -0.61 -0.04 -0.06 -0.09 0.02 0.03 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.7282 3146.7593 3182.0088 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8286 6.5060 6.6125 IR Inten -- 1.2508 4.2581 0.0192 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.02 -0.01 3 1 -0.22 0.47 0.02 -0.01 0.02 0.00 0.07 -0.15 -0.01 4 1 -0.13 -0.27 0.38 0.01 0.02 -0.03 -0.04 -0.09 0.12 5 1 0.41 0.03 -0.03 -0.01 0.00 0.00 0.02 0.00 0.00 6 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.05 7 1 -0.06 0.17 0.00 -0.01 0.04 0.00 -0.12 0.32 -0.01 8 1 -0.06 -0.09 -0.16 0.01 0.03 0.04 0.15 0.24 0.41 9 1 -0.05 -0.08 0.14 0.00 0.00 0.00 -0.05 -0.10 0.14 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.07 11 1 -0.10 -0.13 -0.25 0.01 0.01 0.02 -0.17 -0.23 -0.43 12 1 0.23 0.01 0.00 0.01 0.00 0.00 -0.13 -0.01 0.01 13 1 -0.08 -0.12 0.19 -0.01 -0.02 0.02 0.17 0.26 -0.41 14 6 0.01 0.00 0.01 -0.01 0.09 0.05 0.00 0.00 0.00 15 1 -0.03 0.07 0.01 0.31 -0.72 -0.09 0.00 0.00 0.00 16 1 -0.05 -0.06 -0.10 -0.23 -0.27 -0.47 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4618 3186.2783 3189.6827 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6235 6.6315 6.6432 IR Inten -- 1.1403 0.4903 0.8820 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.01 -0.05 0.02 0.02 -0.07 0.03 3 1 0.04 -0.08 0.00 -0.17 0.36 0.02 -0.25 0.51 0.03 4 1 -0.03 -0.06 0.08 0.11 0.21 -0.29 0.15 0.29 -0.42 5 1 0.03 0.01 0.00 -0.04 -0.01 0.01 -0.09 -0.02 0.01 6 6 0.00 -0.08 -0.01 0.00 0.02 -0.07 0.00 -0.04 0.04 7 1 -0.22 0.60 0.00 0.05 -0.14 -0.01 -0.11 0.29 0.01 8 1 0.13 0.20 0.36 0.13 0.22 0.36 -0.03 -0.05 -0.08 9 1 0.07 0.10 -0.19 -0.20 -0.32 0.53 0.13 0.21 -0.36 10 6 -0.01 0.00 -0.05 0.00 0.00 -0.02 0.01 0.00 0.02 11 1 0.13 0.18 0.34 0.05 0.07 0.13 -0.07 -0.08 -0.16 12 1 0.09 0.01 -0.01 0.04 0.00 0.00 -0.09 -0.01 0.00 13 1 -0.13 -0.19 0.31 -0.05 -0.07 0.12 0.06 0.09 -0.14 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.05 0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 16 1 0.02 0.02 0.04 0.01 0.02 0.03 0.00 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.9146 3206.2543 3824.7095 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6814 6.7129 9.2031 IR Inten -- 0.1523 0.3614 105.0754 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 -0.09 -0.01 0.03 0.00 0.00 0.00 3 1 -0.04 0.08 0.00 0.10 -0.24 0.00 0.00 0.00 0.00 4 1 -0.02 -0.04 0.06 0.10 0.24 -0.33 0.00 0.00 0.00 5 1 -0.20 -0.02 0.01 0.83 0.07 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 10 6 -0.09 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 11 1 0.07 0.10 0.21 0.01 0.02 0.04 0.00 0.00 0.00 12 1 0.82 0.05 0.01 0.19 0.01 0.00 0.00 0.00 0.00 13 1 0.14 0.22 -0.37 0.04 0.06 -0.10 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.62 0.67 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39579 673.34101 674.98634 X 0.77011 -0.59402 0.23254 Y 0.35404 0.70124 0.61881 Z -0.53065 -0.39422 0.75034 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55288 2.68028 2.67374 Zero-point vibrational energy 443282.1 (Joules/Mol) 105.94696 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.06 307.46 367.80 385.77 413.25 (Kelvin) 492.73 511.12 565.48 624.04 645.94 793.83 1059.64 1206.25 1340.14 1413.34 1485.79 1546.89 1614.74 1629.59 1703.37 1753.98 1835.54 1854.93 1912.83 2010.31 2061.54 2078.66 2089.14 2138.30 2152.24 2160.00 2163.40 2177.74 2188.97 2201.54 2216.43 4423.27 4439.11 4443.83 4452.62 4527.48 4578.20 4581.72 4584.34 4589.24 4602.52 4613.08 5502.90 Zero-point correction= 0.168837 (Hartree/Particle) Thermal correction to Energy= 0.176526 Thermal correction to Enthalpy= 0.177470 Thermal correction to Gibbs Free Energy= 0.138224 Sum of electronic and zero-point Energies= -289.225869 Sum of electronic and thermal Energies= -289.218180 Sum of electronic and thermal Enthalpies= -289.217236 Sum of electronic and thermal Free Energies= -289.256483 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.772 28.603 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.994 22.641 16.504 Vibration 1 0.612 1.923 2.936 Vibration 2 0.644 1.820 2.012 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.608 Vibration 5 0.684 1.697 1.490 Vibration 6 0.722 1.591 1.201 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.363 0.799 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.264062D-63 -63.578294 -146.394433 Total V=0 0.120580D+15 14.081275 32.423335 Vib (Bot) 0.517066D-76 -76.286454 -175.656052 Vib (Bot) 1 0.155943D+01 0.192965 0.444319 Vib (Bot) 2 0.928043D+00 -0.032432 -0.074677 Vib (Bot) 3 0.761425D+00 -0.118373 -0.272564 Vib (Bot) 4 0.721486D+00 -0.141772 -0.326443 Vib (Bot) 5 0.666810D+00 -0.175998 -0.405250 Vib (Bot) 6 0.541353D+00 -0.266519 -0.613683 Vib (Bot) 7 0.517576D+00 -0.286026 -0.658599 Vib (Bot) 8 0.455794D+00 -0.341231 -0.785714 Vib (Bot) 9 0.400554D+00 -0.397339 -0.914906 Vib (Bot) 10 0.382296D+00 -0.417601 -0.961561 Vib (Bot) 11 0.283957D+00 -0.546748 -1.258933 Vib (V=0) 0.236111D+02 1.373116 3.161716 Vib (V=0) 1 0.213762D+01 0.329931 0.759695 Vib (V=0) 2 0.155417D+01 0.191497 0.440938 Vib (V=0) 3 0.141092D+01 0.149501 0.344239 Vib (V=0) 4 0.137780D+01 0.139188 0.320492 Vib (V=0) 5 0.133345D+01 0.124976 0.287768 Vib (V=0) 6 0.123693D+01 0.092345 0.212631 Vib (V=0) 7 0.121964D+01 0.086232 0.198558 Vib (V=0) 8 0.117657D+01 0.070618 0.162604 Vib (V=0) 9 0.114066D+01 0.057156 0.131606 Vib (V=0) 10 0.112940D+01 0.052849 0.121690 Vib (V=0) 11 0.107501D+01 0.031411 0.072326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151941D+06 5.181676 11.931250 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000240 0.000000013 0.000000091 2 6 0.000000142 -0.000000284 -0.000000052 3 1 -0.000000012 -0.000000312 0.000000421 4 1 0.000000442 -0.000000484 0.000000030 5 1 0.000000115 -0.000000034 -0.000000119 6 6 -0.000000142 -0.000000332 0.000000283 7 1 -0.000000134 -0.000000369 0.000000629 8 1 -0.000000029 -0.000000199 0.000000280 9 1 0.000000303 -0.000000564 0.000000283 10 6 0.000000389 0.000000085 -0.000000388 11 1 0.000000144 0.000000163 -0.000000469 12 1 0.000000229 0.000000287 -0.000000650 13 1 0.000000492 -0.000000181 -0.000000474 14 6 -0.000000372 0.000000259 0.000000230 15 1 -0.000000556 0.000000191 0.000000395 16 1 -0.000000482 0.000000462 0.000000074 17 8 -0.000000406 0.000000515 -0.000000195 18 1 -0.000000365 0.000000782 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000782 RMS 0.000000346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000145 RMS 0.000000029 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00169 0.00324 0.00368 0.00413 0.00537 Eigenvalues --- 0.04627 0.04757 0.04793 0.04875 0.04928 Eigenvalues --- 0.04933 0.05089 0.05156 0.05248 0.05541 Eigenvalues --- 0.07387 0.09340 0.12524 0.12620 0.13040 Eigenvalues --- 0.13394 0.14024 0.15136 0.16691 0.17048 Eigenvalues --- 0.17160 0.17630 0.18086 0.19279 0.19458 Eigenvalues --- 0.22415 0.28784 0.29074 0.30055 0.32440 Eigenvalues --- 0.33916 0.34367 0.34892 0.35013 0.35043 Eigenvalues --- 0.35121 0.35276 0.35371 0.35598 0.35779 Eigenvalues --- 0.35974 0.46447 0.52573 Angle between quadratic step and forces= 76.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84283 0.00000 0.00000 0.00000 0.00000 2.84283 R4 2.93433 0.00000 0.00000 0.00000 0.00000 2.93432 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R15 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R16 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A2 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A3 1.89788 0.00000 0.00000 0.00000 0.00000 1.89788 A4 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A5 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A6 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A7 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A8 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A9 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A10 1.92036 0.00000 0.00000 0.00000 0.00000 1.92036 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A13 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A14 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A15 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A16 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A17 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A18 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A26 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A27 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A28 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A29 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A30 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -0.96534 0.00000 0.00000 0.00000 0.00000 -0.96534 D2 1.12583 0.00000 0.00000 0.00000 0.00000 1.12584 D3 -3.05432 0.00000 0.00000 0.00000 0.00000 -3.05431 D4 -3.08266 0.00000 0.00000 0.00000 0.00000 -3.08266 D5 -0.99149 0.00000 0.00000 0.00000 0.00000 -0.99149 D6 1.11155 0.00000 0.00000 0.00000 0.00000 1.11155 D7 1.10583 0.00000 0.00000 0.00000 0.00000 1.10584 D8 -3.08618 0.00000 0.00000 0.00000 0.00000 -3.08618 D9 -0.98314 0.00000 0.00000 0.00000 0.00000 -0.98314 D10 1.06106 0.00000 0.00000 0.00000 0.00000 1.06107 D11 -3.12031 0.00000 0.00000 0.00000 0.00000 -3.12031 D12 -1.02815 0.00000 0.00000 0.00000 0.00000 -1.02815 D13 -3.11030 0.00000 0.00000 0.00000 0.00000 -3.11029 D14 -1.00849 0.00000 0.00000 0.00000 0.00000 -1.00848 D15 1.08367 0.00000 0.00000 0.00000 0.00000 1.08368 D16 -1.01357 0.00000 0.00000 0.00000 0.00000 -1.01356 D17 1.08824 0.00000 0.00000 0.00000 0.00000 1.08825 D18 -3.10278 0.00000 0.00000 0.00000 0.00000 -3.10278 D19 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D20 -1.02847 0.00000 0.00000 0.00000 0.00000 -1.02847 D21 1.06009 0.00000 0.00000 0.00000 0.00000 1.06009 D22 1.03178 0.00000 0.00000 0.00000 0.00000 1.03178 D23 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D24 -1.05730 0.00000 0.00000 0.00000 0.00000 -1.05730 D25 -1.05048 0.00000 0.00000 0.00000 0.00000 -1.05048 D26 1.05506 0.00000 0.00000 0.00000 0.00000 1.05506 D27 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D28 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D29 -3.07734 0.00000 0.00000 0.00000 0.00000 -3.07734 D30 1.02775 0.00000 0.00000 0.00000 0.00000 1.02776 D31 1.05089 0.00000 0.00000 0.00000 0.00000 1.05089 D32 -0.98739 0.00000 0.00000 0.00000 0.00000 -0.98738 D33 3.11771 0.00000 0.00000 0.00000 0.00000 3.11771 D34 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D35 1.11311 0.00000 0.00000 0.00000 0.00000 1.11312 D36 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D37 1.81290 0.00000 0.00000 0.00000 0.00000 1.81290 D38 -2.45598 0.00000 0.00000 0.00000 0.00000 -2.45598 D39 -0.27604 0.00000 0.00000 0.00000 0.00000 -0.27604 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 11:40:27 2014.