Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80559/Gau-30550.inp" -scrdir="/home/scan-user-1/run/80559/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30551. 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 16-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444344.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2OH)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.4166 -0.87449 -1.23365 H -0.46803 -1.50445 -1.23508 H 0.42291 -0.23344 -2.11391 H 1.32148 -1.47811 -1.20445 C 0.41652 -0.8715 1.2358 H 1.32134 -1.47529 1.20803 H 0.42294 -0.22833 2.11451 H -0.46817 -1.50135 1.23875 C 1.57174 0.92305 -0.00106 H 1.54039 1.54425 -0.89482 H 1.54026 1.54653 0.8911 H 2.47986 0.32349 -0.00023 C -0.8784 0.84018 -0.00108 H -0.83463 1.46671 0.89621 H -0.8344 1.46458 -0.89984 O -1.93977 -0.05358 -0.0002 H -2.78039 0.41838 0.0011 N 0.38512 -0.00254 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 estimate D2E/DX2 ! ! R2 R(1,3) 1.089 estimate D2E/DX2 ! ! R3 R(1,4) 1.0881 estimate D2E/DX2 ! ! R4 R(1,18) 1.511 estimate D2E/DX2 ! ! R5 R(5,6) 1.0881 estimate D2E/DX2 ! ! R6 R(5,7) 1.089 estimate D2E/DX2 ! ! R7 R(5,8) 1.086 estimate D2E/DX2 ! ! R8 R(5,18) 1.511 estimate D2E/DX2 ! ! R9 R(9,10) 1.0889 estimate D2E/DX2 ! ! R10 R(9,11) 1.0889 estimate D2E/DX2 ! ! R11 R(9,12) 1.0882 estimate D2E/DX2 ! ! R12 R(9,18) 1.5049 estimate D2E/DX2 ! ! R13 R(13,14) 1.0953 estimate D2E/DX2 ! ! R14 R(13,15) 1.0953 estimate D2E/DX2 ! ! R15 R(13,16) 1.3876 estimate D2E/DX2 ! ! R16 R(13,18) 1.5188 estimate D2E/DX2 ! ! R17 R(16,17) 0.9641 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.1901 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8328 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.5926 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0858 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.6866 estimate D2E/DX2 ! ! A6 A(4,1,18) 108.3923 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0852 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.8327 estimate D2E/DX2 ! ! A9 A(6,5,18) 108.392 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.1912 estimate D2E/DX2 ! ! A11 A(7,5,18) 108.6872 estimate D2E/DX2 ! ! A12 A(8,5,18) 108.5918 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.183 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.8148 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.1946 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.8142 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.1943 estimate D2E/DX2 ! ! A18 A(12,9,18) 108.6112 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.1546 estimate D2E/DX2 ! ! A20 A(14,13,16) 113.4849 estimate D2E/DX2 ! ! A21 A(14,13,18) 106.4732 estimate D2E/DX2 ! ! A22 A(15,13,16) 113.4818 estimate D2E/DX2 ! ! A23 A(15,13,18) 106.4699 estimate D2E/DX2 ! ! A24 A(16,13,18) 106.1982 estimate D2E/DX2 ! ! A25 A(13,16,17) 110.5884 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.5988 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.7487 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.6894 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.7493 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.693 estimate D2E/DX2 ! ! A31 A(9,18,13) 108.3431 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 61.7569 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -177.6504 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -58.7292 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -178.3635 estimate D2E/DX2 ! ! D5 D(3,1,18,9) -57.7708 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 61.1504 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -58.7257 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 61.8669 estimate D2E/DX2 ! ! D9 D(4,1,18,13) -179.2118 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 58.7176 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -61.8747 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.2016 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 178.3549 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 57.7626 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -61.1612 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -61.7643 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 177.6434 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 58.7197 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.4783 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9798 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.2686 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -179.9891 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -59.4877 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 60.2639 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.2558 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 60.2456 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9972 estimate D2E/DX2 ! ! D28 D(14,13,16,17) 63.2504 estimate D2E/DX2 ! ! D29 D(15,13,16,17) -63.5016 estimate D2E/DX2 ! ! D30 D(18,13,16,17) 179.8772 estimate D2E/DX2 ! ! D31 D(14,13,18,1) -178.5504 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 61.0207 estimate D2E/DX2 ! ! D33 D(14,13,18,9) -58.7662 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -61.0278 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 178.5433 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 58.7564 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 60.2083 estimate D2E/DX2 ! ! D38 D(16,13,18,5) -60.2207 estimate D2E/DX2 ! ! D39 D(16,13,18,9) 179.9924 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416596 -0.874489 -1.233649 2 1 0 -0.468027 -1.504448 -1.235076 3 1 0 0.422911 -0.233440 -2.113909 4 1 0 1.321481 -1.478109 -1.204451 5 6 0 0.416524 -0.871498 1.235796 6 1 0 1.321340 -1.475289 1.208031 7 1 0 0.422943 -0.228332 2.114510 8 1 0 -0.468169 -1.501352 1.238747 9 6 0 1.571737 0.923047 -0.001064 10 1 0 1.540393 1.544252 -0.894819 11 1 0 1.540256 1.546527 0.891103 12 1 0 2.479857 0.323487 -0.000225 13 6 0 -0.878396 0.840180 -0.001080 14 1 0 -0.834631 1.466706 0.896208 15 1 0 -0.834403 1.464582 -0.899844 16 8 0 -1.939772 -0.053579 -0.000198 17 1 0 -2.780393 0.418382 0.001099 18 7 0 0.385123 -0.002540 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086006 0.000000 3 H 1.088963 1.783698 0.000000 4 H 1.088130 1.789964 1.784305 0.000000 5 C 2.469447 2.699679 3.409939 2.672401 0.000000 6 H 2.672325 3.028441 3.658504 2.412484 1.088130 7 H 3.409945 3.693511 4.228422 3.658526 1.088964 8 H 2.699724 2.473825 3.693498 3.028631 1.086005 9 C 2.466729 3.402375 2.668591 2.697465 2.466725 10 H 2.688500 3.666619 2.427990 3.046057 3.411517 11 H 3.411525 4.226380 3.666993 3.686141 2.688574 12 H 2.685801 3.681878 3.001475 2.457182 2.685718 13 C 2.477160 2.681125 2.703721 3.414971 2.477200 14 H 3.403389 3.674850 3.678684 4.211119 2.673557 15 H 2.673514 3.010274 2.436816 3.660608 3.403387 16 O 2.783481 2.407484 3.175279 3.757031 2.783667 17 H 3.662903 3.251529 3.893493 4.677114 3.661768 18 N 1.511041 2.123458 2.126846 2.122461 1.511025 6 7 8 9 10 6 H 0.000000 7 H 1.784299 0.000000 8 H 1.789962 1.783710 0.000000 9 C 2.697522 2.668530 3.402361 0.000000 10 H 3.686135 3.666989 4.226361 1.088888 0.000000 11 H 3.046266 2.428011 3.666632 1.088889 1.785923 12 H 2.457161 3.001250 3.681840 1.088189 1.781336 13 C 3.414994 2.703872 2.681087 2.451534 2.673018 14 H 3.660707 2.436987 3.010149 2.625123 2.975656 15 H 4.211081 3.678751 3.674842 2.624991 2.376137 16 O 3.757117 3.175681 2.407623 3.644790 3.932551 17 H 4.676204 3.891800 3.250159 4.381293 4.554058 18 N 2.122443 2.126840 2.123433 1.504914 2.127902 11 12 13 14 15 11 H 0.000000 12 H 1.781332 0.000000 13 C 2.672975 3.397769 0.000000 14 H 2.376234 3.618891 1.095252 0.000000 15 H 2.975435 3.618802 1.095258 1.796053 0.000000 16 O 3.932601 4.435685 1.387561 2.082342 2.082310 17 H 4.553331 5.261106 1.948207 2.384574 2.386024 18 N 2.127899 2.119954 1.518769 2.109413 2.109374 16 17 18 16 O 0.000000 17 H 0.964050 0.000000 18 N 2.325455 3.193379 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416596 -0.874489 -1.233649 2 1 0 -0.468027 -1.504448 -1.235076 3 1 0 0.422911 -0.233440 -2.113909 4 1 0 1.321481 -1.478109 -1.204451 5 6 0 0.416524 -0.871498 1.235796 6 1 0 1.321340 -1.475289 1.208031 7 1 0 0.422943 -0.228332 2.114510 8 1 0 -0.468169 -1.501352 1.238747 9 6 0 1.571737 0.923047 -0.001064 10 1 0 1.540393 1.544252 -0.894819 11 1 0 1.540256 1.546527 0.891103 12 1 0 2.479857 0.323487 -0.000225 13 6 0 -0.878396 0.840180 -0.001080 14 1 0 -0.834631 1.466706 0.896208 15 1 0 -0.834403 1.464582 -0.899844 16 8 0 -1.939772 -0.053579 -0.000198 17 1 0 -2.780393 0.418382 0.001099 18 7 0 0.385123 -0.002540 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5796561 2.7386608 2.7289491 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.2520416667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.58D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. 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) = -289.393155861 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34117 -14.64159 -10.46912 -10.41245 -10.40355 Alpha occ. eigenvalues -- -10.40354 -1.23911 -1.17478 -0.92301 -0.91794 Alpha occ. eigenvalues -- -0.90786 -0.79761 -0.73212 -0.70065 -0.69997 Alpha occ. eigenvalues -- -0.66157 -0.63985 -0.60328 -0.59024 -0.58450 Alpha occ. eigenvalues -- -0.57504 -0.57173 -0.57144 -0.54075 -0.46623 Alpha virt. eigenvalues -- -0.11964 -0.09122 -0.06412 -0.06404 -0.05916 Alpha virt. eigenvalues -- -0.04429 -0.02399 -0.01955 -0.01331 -0.00490 Alpha virt. eigenvalues -- -0.00425 0.00380 0.01585 0.02265 0.04062 Alpha virt. eigenvalues -- 0.05311 0.06480 0.29019 0.29921 0.30253 Alpha virt. eigenvalues -- 0.32395 0.33193 0.37627 0.42064 0.42658 Alpha virt. eigenvalues -- 0.47110 0.52080 0.55465 0.55750 0.57988 Alpha virt. eigenvalues -- 0.62333 0.62472 0.64013 0.67321 0.67497 Alpha virt. eigenvalues -- 0.69182 0.70080 0.71284 0.72276 0.72992 Alpha virt. eigenvalues -- 0.73610 0.74618 0.75405 0.78172 0.78588 Alpha virt. eigenvalues -- 0.84910 0.89370 1.00364 1.04506 1.13623 Alpha virt. eigenvalues -- 1.16056 1.25085 1.28054 1.29319 1.31156 Alpha virt. eigenvalues -- 1.31393 1.42123 1.45022 1.56119 1.62263 Alpha virt. eigenvalues -- 1.62486 1.63731 1.64644 1.65789 1.67256 Alpha virt. eigenvalues -- 1.68349 1.70998 1.76843 1.79088 1.82971 Alpha virt. eigenvalues -- 1.83008 1.84681 1.87058 1.87244 1.88364 Alpha virt. eigenvalues -- 1.91494 1.92043 1.92784 1.93084 1.93755 Alpha virt. eigenvalues -- 1.97185 2.10014 2.11791 2.16041 2.21647 Alpha virt. eigenvalues -- 2.23541 2.24372 2.35389 2.37613 2.40822 Alpha virt. eigenvalues -- 2.43566 2.45296 2.47114 2.47207 2.47739 Alpha virt. eigenvalues -- 2.50368 2.50831 2.54309 2.63735 2.67650 Alpha virt. eigenvalues -- 2.69194 2.70440 2.71730 2.74735 2.75009 Alpha virt. eigenvalues -- 2.75787 2.83880 2.98690 3.04981 3.05979 Alpha virt. eigenvalues -- 3.07905 3.21702 3.22354 3.23374 3.24634 Alpha virt. eigenvalues -- 3.25229 3.28541 3.31543 3.32864 3.84016 Alpha virt. eigenvalues -- 4.00704 4.32835 4.33666 4.34405 4.34612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938600 0.391004 0.387901 0.390677 -0.046478 -0.003562 2 H 0.391004 0.467414 -0.021518 -0.021803 -0.002391 -0.000411 3 H 0.387901 -0.021518 0.510395 -0.024521 0.003850 0.000047 4 H 0.390677 -0.021803 -0.024521 0.505472 -0.003563 0.003279 5 C -0.046478 -0.002391 0.003850 -0.003563 4.938595 0.390677 6 H -0.003562 -0.000411 0.000047 0.003279 0.390677 0.505465 7 H 0.003850 0.000030 -0.000204 0.000047 0.387903 -0.024521 8 H -0.002392 0.002612 0.000030 -0.000411 0.390997 -0.021801 9 C -0.042345 0.003551 -0.003005 -0.003256 -0.042333 -0.003255 10 H -0.003481 0.000013 0.003309 -0.000395 0.004044 0.000022 11 H 0.004043 -0.000181 0.000016 0.000022 -0.003482 -0.000394 12 H -0.003022 0.000019 -0.000427 0.003156 -0.003024 0.003155 13 C -0.039048 -0.005755 -0.002242 0.003928 -0.039021 0.003929 14 H 0.005129 0.000278 -0.000080 -0.000137 -0.007963 -0.000082 15 H -0.007966 -0.000194 0.004118 -0.000082 0.005130 -0.000137 16 O -0.002385 0.010329 -0.000692 0.000194 -0.002378 0.000195 17 H 0.000178 -0.000245 -0.000026 0.000000 0.000178 0.000000 18 N 0.228905 -0.027567 -0.029488 -0.029387 0.228861 -0.029388 7 8 9 10 11 12 1 C 0.003850 -0.002392 -0.042345 -0.003481 0.004043 -0.003022 2 H 0.000030 0.002612 0.003551 0.000013 -0.000181 0.000019 3 H -0.000204 0.000030 -0.003005 0.003309 0.000016 -0.000427 4 H 0.000047 -0.000411 -0.003256 -0.000395 0.000022 0.003156 5 C 0.387903 0.390997 -0.042333 0.004044 -0.003482 -0.003024 6 H -0.024521 -0.021801 -0.003255 0.000022 -0.000394 0.003155 7 H 0.510423 -0.021522 -0.003005 0.000016 0.003309 -0.000427 8 H -0.021522 0.467443 0.003552 -0.000181 0.000013 0.000019 9 C -0.003005 0.003552 4.919492 0.389284 0.389282 0.392534 10 H 0.000016 -0.000181 0.389284 0.502566 -0.023812 -0.022793 11 H 0.003309 0.000013 0.389282 -0.023812 0.502583 -0.022793 12 H -0.000427 0.000019 0.392534 -0.022793 -0.022793 0.493499 13 C -0.002245 -0.005750 -0.042013 -0.003447 -0.003449 0.003612 14 H 0.004116 -0.000195 -0.001217 -0.000781 0.004552 -0.000102 15 H -0.000080 0.000279 -0.001209 0.004555 -0.000781 -0.000103 16 O -0.000692 0.010345 0.002148 0.000007 0.000007 -0.000079 17 H -0.000026 -0.000246 -0.000131 -0.000003 -0.000003 0.000004 18 N -0.029487 -0.027577 0.240885 -0.028925 -0.028924 -0.028242 13 14 15 16 17 18 1 C -0.039048 0.005129 -0.007966 -0.002385 0.000178 0.228905 2 H -0.005755 0.000278 -0.000194 0.010329 -0.000245 -0.027567 3 H -0.002242 -0.000080 0.004118 -0.000692 -0.000026 -0.029488 4 H 0.003928 -0.000137 -0.000082 0.000194 0.000000 -0.029387 5 C -0.039021 -0.007963 0.005130 -0.002378 0.000178 0.228861 6 H 0.003929 -0.000082 -0.000137 0.000195 0.000000 -0.029388 7 H -0.002245 0.004116 -0.000080 -0.000692 -0.000026 -0.029487 8 H -0.005750 -0.000195 0.000279 0.010345 -0.000246 -0.027577 9 C -0.042013 -0.001217 -0.001209 0.002148 -0.000131 0.240885 10 H -0.003447 -0.000781 0.004555 0.000007 -0.000003 -0.028925 11 H -0.003449 0.004552 -0.000781 0.000007 -0.000003 -0.028924 12 H 0.003612 -0.000102 -0.000103 -0.000079 0.000004 -0.028242 13 C 4.702055 0.386100 0.386139 0.251647 -0.019232 0.221858 14 H 0.386100 0.576748 -0.046291 -0.036153 -0.002104 -0.036556 15 H 0.386139 -0.046291 0.576763 -0.036194 -0.002059 -0.036635 16 O 0.251647 -0.036153 -0.036194 8.082262 0.300840 -0.059909 17 H -0.019232 -0.002104 -0.002059 0.300840 0.356518 0.004683 18 N 0.221858 -0.036556 -0.036635 -0.059909 0.004683 6.876556 Mulliken charges: 1 1 C -0.199609 2 H 0.204816 3 H 0.172538 4 H 0.176778 5 C -0.199601 6 H 0.176782 7 H 0.172516 8 H 0.204787 9 C -0.198959 10 H 0.180004 11 H 0.179992 12 H 0.185017 13 C 0.202935 14 H 0.154737 15 H 0.154747 16 O -0.519491 17 H 0.361676 18 N -0.409663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354522 5 C 0.354483 9 C 0.346055 13 C 0.512419 16 O -0.157816 18 N -0.409663 Electronic spatial extent (au): = 600.5322 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8311 Y= 1.3514 Z= 0.0018 Tot= 1.5865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4348 YY= -30.3504 ZZ= -31.2892 XY= -3.2086 XZ= -0.0071 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2567 YY= -1.6590 ZZ= -2.5977 XY= -3.2086 XZ= -0.0071 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6785 YYY= 0.1003 ZZZ= 0.0043 XYY= -0.8630 XXY= 9.3678 XXZ= 0.0204 XZZ= 0.5518 YZZ= -1.1710 YYZ= -0.0023 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4756 YYYY= -186.2560 ZZZZ= -176.9906 XXXY= -21.8511 XXXZ= -0.0644 YYYX= -0.4715 YYYZ= 0.0232 ZZZX= -0.0030 ZZZY= -0.0106 XXYY= -77.0602 XXZZ= -90.4392 YYZZ= -56.0297 XXYZ= -0.0038 YYXZ= -0.0040 ZZXY= -0.5826 N-N= 2.862520416667D+02 E-N=-1.234733032854D+03 KE= 2.866784949854D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147655 0.000205313 0.000235820 2 1 -0.000967311 -0.000712560 0.000046146 3 1 0.000017894 0.000622522 -0.000807552 4 1 0.000938428 -0.000594977 0.000033152 5 6 -0.000146946 0.000203662 -0.000235407 6 1 0.000937772 -0.000594485 -0.000031255 7 1 0.000017924 0.000625011 0.000805747 8 1 -0.000967311 -0.000711560 -0.000044393 9 6 -0.000110641 -0.000079357 0.000000114 10 1 -0.000005714 0.000609676 -0.000914544 11 1 -0.000006002 0.000611880 0.000912247 12 1 0.000923765 -0.000615657 0.000000904 13 6 -0.002043010 -0.001765593 0.000002782 14 1 0.000416680 0.001197752 0.000838718 15 1 0.000418104 0.001195428 -0.000842392 16 8 0.003326949 -0.002104191 -0.000006757 17 1 -0.002858881 0.001781048 0.000006073 18 7 0.000255955 0.000126089 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326949 RMS 0.000964004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003366029 RMS 0.000588887 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00304 0.01856 Eigenvalues --- 0.04639 0.04726 0.04882 0.05702 0.05809 Eigenvalues --- 0.05872 0.05872 0.05891 0.05897 0.05897 Eigenvalues --- 0.06390 0.10535 0.13443 0.14297 0.14486 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.30485 0.31246 0.31248 0.31867 Eigenvalues --- 0.34212 0.34213 0.34933 0.34933 0.34941 Eigenvalues --- 0.34942 0.35023 0.35030 0.35030 0.35278 Eigenvalues --- 0.35278 0.47746 0.54611 RFO step: Lambda=-8.60564825D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00318562 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05225 0.00120 0.00000 0.00341 0.00341 2.05566 R2 2.05784 0.00102 0.00000 0.00292 0.00292 2.06076 R3 2.05627 0.00111 0.00000 0.00317 0.00317 2.05944 R4 2.85545 0.00068 0.00000 0.00216 0.00216 2.85762 R5 2.05627 0.00111 0.00000 0.00317 0.00317 2.05943 R6 2.05784 0.00102 0.00000 0.00292 0.00292 2.06076 R7 2.05225 0.00120 0.00000 0.00341 0.00341 2.05566 R8 2.85542 0.00068 0.00000 0.00216 0.00216 2.85759 R9 2.05770 0.00110 0.00000 0.00314 0.00314 2.06084 R10 2.05770 0.00110 0.00000 0.00314 0.00314 2.06084 R11 2.05638 0.00111 0.00000 0.00317 0.00317 2.05955 R12 2.84387 0.00096 0.00000 0.00300 0.00300 2.84687 R13 2.06973 0.00139 0.00000 0.00406 0.00406 2.07379 R14 2.06974 0.00139 0.00000 0.00406 0.00406 2.07380 R15 2.62211 -0.00015 0.00000 -0.00032 -0.00032 2.62179 R16 2.87006 0.00079 0.00000 0.00258 0.00258 2.87263 R17 1.82179 0.00337 0.00000 0.00616 0.00616 1.82795 A1 1.92318 0.00005 0.00000 0.00040 0.00040 1.92358 A2 1.93440 0.00002 0.00000 0.00006 0.00006 1.93446 A3 1.89530 -0.00004 0.00000 -0.00018 -0.00018 1.89511 A4 1.92136 0.00001 0.00000 0.00001 0.00001 1.92137 A5 1.89694 -0.00003 0.00000 -0.00016 -0.00016 1.89678 A6 1.89180 -0.00001 0.00000 -0.00015 -0.00015 1.89165 A7 1.92135 0.00001 0.00000 0.00001 0.00001 1.92136 A8 1.93440 0.00002 0.00000 0.00007 0.00007 1.93446 A9 1.89180 -0.00001 0.00000 -0.00015 -0.00015 1.89165 A10 1.92320 0.00005 0.00000 0.00041 0.00041 1.92361 A11 1.89695 -0.00003 0.00000 -0.00016 -0.00016 1.89679 A12 1.89528 -0.00004 0.00000 -0.00019 -0.00019 1.89510 A13 1.92306 0.00001 0.00000 0.00028 0.00028 1.92334 A14 1.91663 -0.00001 0.00000 -0.00020 -0.00020 1.91643 A15 1.90581 0.00002 0.00000 0.00019 0.00019 1.90600 A16 1.91662 -0.00001 0.00000 -0.00019 -0.00019 1.91643 A17 1.90580 0.00002 0.00000 0.00019 0.00019 1.90599 A18 1.89562 -0.00003 0.00000 -0.00028 -0.00028 1.89535 A19 1.92256 -0.00036 0.00000 -0.00454 -0.00455 1.91801 A20 1.98069 0.00045 0.00000 0.00415 0.00414 1.98483 A21 1.85831 0.00002 0.00000 -0.00108 -0.00108 1.85723 A22 1.98063 0.00045 0.00000 0.00415 0.00415 1.98478 A23 1.85825 0.00002 0.00000 -0.00108 -0.00108 1.85717 A24 1.85351 -0.00063 0.00000 -0.00216 -0.00216 1.85135 A25 1.93013 -0.00029 0.00000 -0.00178 -0.00178 1.92835 A26 1.91286 -0.00003 0.00000 -0.00127 -0.00127 1.91159 A27 1.91548 0.00003 0.00000 0.00092 0.00092 1.91640 A28 1.91444 -0.00007 0.00000 -0.00125 -0.00125 1.91319 A29 1.91549 0.00003 0.00000 0.00092 0.00093 1.91641 A30 1.91450 -0.00007 0.00000 -0.00125 -0.00125 1.91325 A31 1.89094 0.00012 0.00000 0.00195 0.00195 1.89290 D1 1.07786 -0.00008 0.00000 -0.00569 -0.00569 1.07217 D2 -3.10058 -0.00005 0.00000 -0.00477 -0.00477 -3.10535 D3 -1.02502 0.00007 0.00000 -0.00258 -0.00258 -1.02760 D4 -3.11303 -0.00006 0.00000 -0.00540 -0.00540 -3.11843 D5 -1.00829 -0.00003 0.00000 -0.00448 -0.00448 -1.01277 D6 1.06728 0.00009 0.00000 -0.00229 -0.00229 1.06499 D7 -1.02496 -0.00007 0.00000 -0.00557 -0.00557 -1.03052 D8 1.07978 -0.00004 0.00000 -0.00465 -0.00465 1.07513 D9 -3.12784 0.00008 0.00000 -0.00246 -0.00246 -3.13029 D10 1.02482 0.00007 0.00000 0.00554 0.00554 1.03036 D11 -1.07992 0.00004 0.00000 0.00462 0.00462 -1.07529 D12 3.12766 -0.00008 0.00000 0.00243 0.00243 3.13009 D13 3.11288 0.00006 0.00000 0.00537 0.00537 3.11825 D14 1.00815 0.00003 0.00000 0.00445 0.00445 1.01260 D15 -1.06746 -0.00009 0.00000 0.00226 0.00226 -1.06520 D16 -1.07799 0.00008 0.00000 0.00566 0.00566 -1.07233 D17 3.10046 0.00005 0.00000 0.00474 0.00474 3.10520 D18 1.02485 -0.00007 0.00000 0.00255 0.00255 1.02740 D19 1.03809 -0.00002 0.00000 -0.00009 -0.00009 1.03800 D20 3.14124 -0.00002 0.00000 -0.00050 -0.00050 3.14074 D21 -1.05189 -0.00002 0.00000 -0.00029 -0.00029 -1.05218 D22 -3.14140 0.00002 0.00000 0.00049 0.00049 -3.14091 D23 -1.03826 0.00002 0.00000 0.00008 0.00008 -1.03818 D24 1.05180 0.00002 0.00000 0.00029 0.00029 1.05209 D25 -1.05166 0.00000 0.00000 0.00020 0.00020 -1.05146 D26 1.05148 0.00000 0.00000 -0.00021 -0.00021 1.05127 D27 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D28 1.10393 0.00014 0.00000 0.00038 0.00038 1.10431 D29 -1.10831 -0.00014 0.00000 -0.00048 -0.00049 -1.10880 D30 3.13945 0.00000 0.00000 -0.00005 -0.00005 3.13940 D31 -3.11629 0.00013 0.00000 0.00150 0.00149 -3.11480 D32 1.06501 0.00026 0.00000 0.00462 0.00462 1.06963 D33 -1.02566 0.00020 0.00000 0.00306 0.00306 -1.02261 D34 -1.06514 -0.00026 0.00000 -0.00479 -0.00478 -1.06992 D35 3.11617 -0.00013 0.00000 -0.00166 -0.00166 3.11451 D36 1.02549 -0.00020 0.00000 -0.00322 -0.00322 1.02227 D37 1.05083 -0.00006 0.00000 -0.00165 -0.00164 1.04919 D38 -1.05105 0.00006 0.00000 0.00148 0.00148 -1.04957 D39 3.14146 0.00000 0.00000 -0.00008 -0.00008 3.14138 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.010341 0.001800 NO RMS Displacement 0.003187 0.001200 NO Predicted change in Energy=-4.305208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415333 -0.874979 -1.234020 2 1 0 -0.469207 -1.508156 -1.231908 3 1 0 0.417439 -0.233536 -2.115923 4 1 0 1.323222 -1.477217 -1.207077 5 6 0 0.415280 -0.871977 1.236185 6 1 0 1.323085 -1.474401 1.210651 7 1 0 0.417530 -0.228403 2.116533 8 1 0 -0.469346 -1.505034 1.235634 9 6 0 1.574329 0.923993 -0.001075 10 1 0 1.543820 1.546056 -0.896288 11 1 0 1.543692 1.548351 0.892535 12 1 0 2.483151 0.322449 -0.000233 13 6 0 -0.879910 0.840612 -0.001072 14 1 0 -0.834159 1.470222 0.896584 15 1 0 -0.833857 1.468209 -0.900130 16 8 0 -1.938263 -0.056461 -0.000285 17 1 0 -2.782413 0.415875 0.001062 18 7 0 0.385644 -0.001515 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087808 0.000000 3 H 1.090507 1.786695 0.000000 4 H 1.089807 1.792868 1.786949 0.000000 5 C 2.470207 2.697873 3.412365 2.675856 0.000000 6 H 2.675769 3.029776 3.664156 2.417730 1.089806 7 H 3.412370 3.692712 4.232459 3.664178 1.090507 8 H 2.697929 2.467544 3.692699 3.030002 1.087807 9 C 2.469763 3.406808 2.674107 2.698760 2.469761 10 H 2.692389 3.673300 2.433761 3.047202 3.415835 11 H 3.415840 4.231696 3.673471 3.689315 2.692471 12 H 2.689226 3.685723 3.008726 2.457785 2.689141 13 C 2.478117 2.683345 2.703608 3.417684 2.478161 14 H 3.405976 3.678913 3.680283 4.215101 2.676251 15 H 2.676283 3.016918 2.437177 3.663706 3.405973 16 O 2.780556 2.404671 3.171216 3.756619 2.780843 17 H 3.662965 3.251620 3.891325 4.679705 3.661875 18 N 1.512186 2.125655 2.128875 2.124585 1.512170 6 7 8 9 10 6 H 0.000000 7 H 1.786943 0.000000 8 H 1.792867 1.786706 0.000000 9 C 2.698833 2.674036 3.406792 0.000000 10 H 3.689320 3.673462 4.231676 1.090550 0.000000 11 H 3.047441 2.433776 3.673309 1.090551 1.788824 12 H 2.457777 3.008476 3.685689 1.089868 1.783948 13 C 3.417710 2.703774 2.683293 2.455655 2.678344 14 H 3.663761 2.437278 3.016652 2.627731 2.979081 15 H 4.215062 3.680314 3.678931 2.627514 2.378954 16 O 3.756769 3.171788 2.404907 3.646861 3.936469 17 H 4.678820 3.889722 3.250283 4.386273 4.560575 18 N 2.124568 2.128866 2.125627 1.506499 2.130666 11 12 13 14 15 11 H 0.000000 12 H 1.783943 0.000000 13 C 2.678297 3.402744 0.000000 14 H 2.379137 3.623010 1.097401 0.000000 15 H 2.978726 3.622861 1.097408 1.796714 0.000000 16 O 3.936567 4.437621 1.387390 2.086667 2.086637 17 H 4.559870 5.266393 1.949340 2.389414 2.390905 18 N 2.130663 2.122378 1.520133 2.111334 2.111294 16 17 18 16 O 0.000000 17 H 0.967311 0.000000 18 N 2.324556 3.195434 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413155 -0.875714 -1.234010 2 1 0 -0.472865 -1.506818 -1.231898 3 1 0 0.416763 -0.234278 -2.115913 4 1 0 1.319631 -1.480076 -1.207067 5 6 0 0.413109 -0.872712 1.236195 6 1 0 1.319501 -1.477260 1.210661 7 1 0 0.416866 -0.229144 2.116543 8 1 0 -0.472997 -1.503696 1.235644 9 6 0 1.576361 0.920540 -0.001065 10 1 0 1.547308 1.542672 -0.896278 11 1 0 1.547186 1.544967 0.892545 12 1 0 2.483771 0.316869 -0.000223 13 6 0 -0.878067 0.842905 -0.001062 14 1 0 -0.830842 1.472406 0.896593 15 1 0 -0.830545 1.470393 -0.900120 16 8 0 -1.938518 -0.051687 -0.000275 17 1 0 -2.781559 0.422624 0.001072 18 7 0 0.385511 -0.002183 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5737946 2.7369633 2.7264568 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0413779687 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000004 0.001043 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=65943271. 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) = -289.393198746 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028540 -0.000102256 -0.000147597 2 1 0.000070199 0.000062937 0.000008809 3 1 0.000014022 -0.000001526 0.000031185 4 1 -0.000005278 0.000022360 0.000018477 5 6 0.000028399 -0.000101078 0.000147764 6 1 -0.000005692 0.000022228 -0.000017910 7 1 0.000014314 -0.000001151 -0.000031166 8 1 0.000069449 0.000063075 -0.000009279 9 6 0.000057035 -0.000003292 -0.000000117 10 1 -0.000053159 -0.000048106 0.000002226 11 1 -0.000053427 -0.000047605 -0.000002262 12 1 -0.000057869 -0.000017578 0.000000226 13 6 -0.000577975 -0.000450756 0.000000720 14 1 -0.000006391 0.000132135 -0.000007045 15 1 -0.000005843 0.000131320 0.000005653 16 8 0.000377598 0.000244483 -0.000002005 17 1 -0.000136163 0.000113098 0.000001794 18 7 0.000242241 -0.000018288 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577975 RMS 0.000134014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419617 RMS 0.000082584 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.29D-05 DEPred=-4.31D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8517D-02 Trust test= 9.96D-01 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00230 0.00232 0.00304 0.01856 Eigenvalues --- 0.04674 0.04814 0.04865 0.05709 0.05807 Eigenvalues --- 0.05873 0.05874 0.05892 0.05897 0.05899 Eigenvalues --- 0.06168 0.10613 0.13432 0.14301 0.14480 Eigenvalues --- 0.15898 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.22469 0.29079 0.31165 0.31247 0.32071 Eigenvalues --- 0.33992 0.34212 0.34933 0.34936 0.34941 Eigenvalues --- 0.34980 0.35023 0.35030 0.35098 0.35278 Eigenvalues --- 0.36672 0.47747 0.53951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18694005D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00479 -0.00479 Iteration 1 RMS(Cart)= 0.00143118 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 -0.00009 0.00002 -0.00017 -0.00015 2.05551 R2 2.06076 -0.00003 0.00001 0.00001 0.00002 2.06078 R3 2.05944 -0.00002 0.00002 0.00004 0.00006 2.05949 R4 2.85762 0.00009 0.00001 0.00034 0.00035 2.85797 R5 2.05943 -0.00002 0.00002 0.00004 0.00006 2.05949 R6 2.06076 -0.00003 0.00001 0.00001 0.00002 2.06078 R7 2.05566 -0.00009 0.00002 -0.00017 -0.00015 2.05551 R8 2.85759 0.00009 0.00001 0.00034 0.00035 2.85793 R9 2.06084 -0.00003 0.00002 0.00001 0.00002 2.06086 R10 2.06084 -0.00003 0.00002 0.00001 0.00002 2.06086 R11 2.05955 -0.00004 0.00002 -0.00001 0.00000 2.05955 R12 2.84687 -0.00016 0.00001 -0.00041 -0.00040 2.84648 R13 2.07379 0.00007 0.00002 0.00032 0.00034 2.07413 R14 2.07380 0.00007 0.00002 0.00032 0.00034 2.07414 R15 2.62179 -0.00042 0.00000 -0.00089 -0.00089 2.62089 R16 2.87263 0.00039 0.00001 0.00135 0.00136 2.87399 R17 1.82795 0.00018 0.00003 0.00050 0.00053 1.82848 A1 1.92358 0.00002 0.00000 0.00016 0.00017 1.92375 A2 1.93446 0.00002 0.00000 0.00016 0.00016 1.93462 A3 1.89511 -0.00001 0.00000 -0.00003 -0.00003 1.89508 A4 1.92137 0.00002 0.00000 0.00004 0.00004 1.92140 A5 1.89678 -0.00002 0.00000 -0.00013 -0.00013 1.89665 A6 1.89165 -0.00003 0.00000 -0.00021 -0.00021 1.89144 A7 1.92136 0.00002 0.00000 0.00004 0.00004 1.92139 A8 1.93446 0.00002 0.00000 0.00016 0.00016 1.93462 A9 1.89165 -0.00003 0.00000 -0.00020 -0.00020 1.89144 A10 1.92361 0.00002 0.00000 0.00017 0.00017 1.92377 A11 1.89679 -0.00002 0.00000 -0.00013 -0.00013 1.89666 A12 1.89510 -0.00001 0.00000 -0.00004 -0.00004 1.89505 A13 1.92334 0.00007 0.00000 0.00045 0.00045 1.92379 A14 1.91643 0.00006 0.00000 0.00035 0.00035 1.91679 A15 1.90600 -0.00007 0.00000 -0.00044 -0.00044 1.90555 A16 1.91643 0.00006 0.00000 0.00035 0.00035 1.91678 A17 1.90599 -0.00007 0.00000 -0.00044 -0.00044 1.90555 A18 1.89535 -0.00004 0.00000 -0.00029 -0.00029 1.89506 A19 1.91801 -0.00006 -0.00002 -0.00146 -0.00149 1.91652 A20 1.98483 -0.00006 0.00002 0.00006 0.00007 1.98490 A21 1.85723 -0.00002 -0.00001 0.00005 0.00004 1.85727 A22 1.98478 -0.00006 0.00002 0.00006 0.00008 1.98486 A23 1.85717 -0.00002 -0.00001 0.00005 0.00005 1.85722 A24 1.85135 0.00025 -0.00001 0.00138 0.00137 1.85272 A25 1.92835 -0.00006 -0.00001 -0.00046 -0.00047 1.92788 A26 1.91159 0.00002 -0.00001 0.00032 0.00032 1.91190 A27 1.91640 -0.00003 0.00000 -0.00066 -0.00066 1.91574 A28 1.91319 0.00003 -0.00001 0.00063 0.00062 1.91381 A29 1.91641 -0.00003 0.00000 -0.00066 -0.00065 1.91576 A30 1.91325 0.00003 -0.00001 0.00062 0.00062 1.91387 A31 1.89290 -0.00001 0.00001 -0.00026 -0.00025 1.89265 D1 1.07217 0.00004 -0.00003 0.00230 0.00227 1.07445 D2 -3.10535 -0.00001 -0.00002 0.00128 0.00126 -3.10410 D3 -1.02760 -0.00003 -0.00001 0.00095 0.00093 -1.02666 D4 -3.11843 0.00005 -0.00003 0.00241 0.00238 -3.11605 D5 -1.01277 0.00000 -0.00002 0.00138 0.00136 -1.01141 D6 1.06499 -0.00002 -0.00001 0.00105 0.00104 1.06603 D7 -1.03052 0.00004 -0.00003 0.00225 0.00223 -1.02830 D8 1.07513 -0.00001 -0.00002 0.00123 0.00121 1.07634 D9 -3.13029 -0.00003 -0.00001 0.00090 0.00088 -3.12941 D10 1.03036 -0.00004 0.00003 -0.00233 -0.00230 1.02806 D11 -1.07529 0.00001 0.00002 -0.00130 -0.00128 -1.07658 D12 3.13009 0.00003 0.00001 -0.00096 -0.00095 3.12914 D13 3.11825 -0.00005 0.00003 -0.00247 -0.00245 3.11580 D14 1.01260 0.00000 0.00002 -0.00145 -0.00143 1.01117 D15 -1.06520 0.00002 0.00001 -0.00111 -0.00110 -1.06631 D16 -1.07233 -0.00004 0.00003 -0.00237 -0.00234 -1.07468 D17 3.10520 0.00001 0.00002 -0.00135 -0.00133 3.10388 D18 1.02740 0.00003 0.00001 -0.00101 -0.00100 1.02640 D19 1.03800 0.00001 0.00000 0.00018 0.00018 1.03818 D20 3.14074 -0.00001 0.00000 -0.00025 -0.00025 3.14049 D21 -1.05218 0.00000 0.00000 -0.00004 -0.00004 -1.05222 D22 -3.14091 0.00001 0.00000 0.00019 0.00019 -3.14072 D23 -1.03818 -0.00001 0.00000 -0.00024 -0.00024 -1.03842 D24 1.05209 0.00000 0.00000 -0.00003 -0.00003 1.05206 D25 -1.05146 0.00001 0.00000 0.00018 0.00018 -1.05128 D26 1.05127 -0.00001 0.00000 -0.00025 -0.00025 1.05103 D27 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14151 D28 1.10431 -0.00010 0.00000 -0.00103 -0.00102 1.10329 D29 -1.10880 0.00010 0.00000 0.00092 0.00092 -1.10788 D30 3.13940 0.00000 0.00000 -0.00006 -0.00006 3.13934 D31 -3.11480 0.00008 0.00001 0.00152 0.00153 -3.11327 D32 1.06963 0.00002 0.00002 0.00034 0.00036 1.07000 D33 -1.02261 0.00005 0.00001 0.00093 0.00095 -1.02166 D34 -1.06992 -0.00002 -0.00002 -0.00012 -0.00014 -1.07006 D35 3.11451 -0.00008 -0.00001 -0.00129 -0.00130 3.11321 D36 1.02227 -0.00005 -0.00002 -0.00070 -0.00072 1.02155 D37 1.04919 0.00003 -0.00001 0.00071 0.00070 1.04989 D38 -1.04957 -0.00003 0.00001 -0.00047 -0.00046 -1.05003 D39 3.14138 0.00000 0.00000 0.00012 0.00012 3.14150 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.005572 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-1.428623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416342 -0.875422 -1.234327 2 1 0 -0.468367 -1.508227 -1.233491 3 1 0 0.419950 -0.233669 -2.116013 4 1 0 1.324092 -1.477867 -1.206130 5 6 0 0.416235 -0.872437 1.236456 6 1 0 1.323863 -1.475127 1.209668 7 1 0 0.420020 -0.228566 2.116596 8 1 0 -0.468600 -1.505065 1.237162 9 6 0 1.573513 0.923695 -0.001056 10 1 0 1.542415 1.545516 -0.896431 11 1 0 1.542215 1.547842 0.892693 12 1 0 2.482372 0.322208 -0.000167 13 6 0 -0.880919 0.840298 -0.001098 14 1 0 -0.834809 1.470733 0.896182 15 1 0 -0.834592 1.468572 -0.899892 16 8 0 -1.940054 -0.055119 -0.000181 17 1 0 -2.783623 0.418823 0.001216 18 7 0 0.385316 -0.002101 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087729 0.000000 3 H 1.090519 1.786743 0.000000 4 H 1.089837 1.792925 1.787005 0.000000 5 C 2.470784 2.699516 3.412783 2.675253 0.000000 6 H 2.675136 3.030216 3.663118 2.415800 1.089836 7 H 3.412788 3.694570 4.232613 3.663142 1.090519 8 H 2.699598 2.470656 3.694558 3.030539 1.087728 9 C 2.469174 3.406231 2.672684 2.698502 2.469174 10 H 2.691311 3.671812 2.431627 3.047035 3.415257 11 H 3.415261 4.231153 3.672271 3.688842 2.691423 12 H 2.688112 3.684894 3.006558 2.456874 2.687999 13 C 2.479402 2.684132 2.705278 3.418781 2.479437 14 H 3.407182 3.680216 3.681403 4.216019 2.677936 15 H 2.677870 3.017738 2.439355 3.665406 3.407179 16 O 2.783633 2.407995 3.174625 3.759411 2.783769 17 H 3.666253 3.255524 3.895033 4.682781 3.665004 18 N 1.512370 2.125733 2.128948 2.124614 1.512353 6 7 8 9 10 6 H 0.000000 7 H 1.786999 0.000000 8 H 1.792924 1.786757 0.000000 9 C 2.698616 2.672584 3.406213 0.000000 10 H 3.688862 3.672256 4.231128 1.090561 0.000000 11 H 3.047375 2.431643 3.671823 1.090563 1.789125 12 H 2.456880 3.006216 3.684854 1.089868 1.784178 13 C 3.418803 2.705465 2.684032 2.455848 2.677965 14 H 3.665546 2.439595 3.017574 2.627603 2.978295 15 H 4.215985 3.681511 3.680145 2.627502 2.378254 16 O 3.759429 3.175023 2.408015 3.647359 3.936100 17 H 4.681756 3.893234 3.253957 4.386289 4.559584 18 N 2.124599 2.128940 2.125699 1.506290 2.130169 11 12 13 14 15 11 H 0.000000 12 H 1.784173 0.000000 13 C 2.677883 3.402961 0.000000 14 H 2.378277 3.623016 1.097582 0.000000 15 H 2.978062 3.622969 1.097589 1.796075 0.000000 16 O 3.936102 4.438494 1.386917 2.086446 2.086422 17 H 4.558759 5.266881 1.948828 2.388589 2.390123 18 N 2.130165 2.121985 1.520852 2.112121 2.112084 16 17 18 16 O 0.000000 17 H 0.967591 0.000000 18 N 2.325974 3.196772 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415990 -0.875389 -1.234325 2 1 0 -0.469078 -1.507694 -1.233490 3 1 0 0.419960 -0.233638 -2.116012 4 1 0 1.323398 -1.478348 -1.206129 5 6 0 0.415883 -0.872404 1.236457 6 1 0 1.323171 -1.475607 1.209670 7 1 0 0.420033 -0.228535 2.116597 8 1 0 -0.469309 -1.504532 1.237164 9 6 0 1.574177 0.923073 -0.001055 10 1 0 1.543431 1.544912 -0.896429 11 1 0 1.543232 1.547238 0.892694 12 1 0 2.482696 0.321072 -0.000166 13 6 0 -0.880301 0.841065 -0.001097 14 1 0 -0.833834 1.471474 0.896183 15 1 0 -0.833619 1.469312 -0.899890 16 8 0 -1.939942 -0.053753 -0.000179 17 1 0 -2.783243 0.420665 0.001217 18 7 0 0.385457 -0.002051 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5724472 2.7349461 2.7245700 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9893532771 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000004 -0.000859 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=65943271. 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) = -289.393199900 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046886 0.000001229 -0.000021762 2 1 0.000009201 0.000008252 0.000008591 3 1 -0.000006338 -0.000016199 0.000037437 4 1 -0.000036446 0.000023230 0.000005417 5 6 -0.000047010 0.000000247 0.000022763 6 1 -0.000036066 0.000024005 -0.000005305 7 1 -0.000006612 -0.000015719 -0.000037276 8 1 0.000010253 0.000008861 -0.000007825 9 6 0.000007808 0.000057271 -0.000000476 10 1 0.000015134 -0.000013378 0.000039517 11 1 0.000015323 -0.000013546 -0.000039875 12 1 -0.000029081 0.000031416 -0.000000098 13 6 -0.000240386 -0.000089229 0.000001981 14 1 0.000055840 -0.000014467 -0.000008660 15 1 0.000056796 -0.000015459 0.000007854 16 8 0.000151218 0.000092626 -0.000003890 17 1 0.000085250 -0.000062312 0.000001211 18 7 0.000042000 -0.000006831 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240386 RMS 0.000050793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204518 RMS 0.000045179 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-06 DEPred=-1.43D-06 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-03 DXNew= 5.0454D-01 2.4762D-02 Trust test= 8.08D-01 RLast= 8.25D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.00304 0.01856 Eigenvalues --- 0.04724 0.04868 0.05270 0.05697 0.05795 Eigenvalues --- 0.05874 0.05874 0.05891 0.05896 0.05901 Eigenvalues --- 0.05952 0.11316 0.13440 0.14301 0.14433 Eigenvalues --- 0.15695 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16177 Eigenvalues --- 0.24365 0.31037 0.31213 0.31248 0.32990 Eigenvalues --- 0.34212 0.34403 0.34933 0.34937 0.34941 Eigenvalues --- 0.34985 0.35027 0.35030 0.35278 0.35755 Eigenvalues --- 0.36744 0.43944 0.55931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.12112321D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74533 0.26231 -0.00764 Iteration 1 RMS(Cart)= 0.00051694 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 -0.00001 0.00006 -0.00012 -0.00005 2.05546 R2 2.06078 -0.00004 0.00002 -0.00011 -0.00009 2.06069 R3 2.05949 -0.00004 0.00001 -0.00011 -0.00010 2.05940 R4 2.85797 -0.00003 -0.00007 0.00003 -0.00004 2.85792 R5 2.05949 -0.00004 0.00001 -0.00010 -0.00009 2.05940 R6 2.06078 -0.00004 0.00002 -0.00011 -0.00009 2.06069 R7 2.05551 -0.00001 0.00006 -0.00012 -0.00006 2.05545 R8 2.85793 -0.00003 -0.00007 0.00003 -0.00004 2.85789 R9 2.06086 -0.00004 0.00002 -0.00011 -0.00009 2.06077 R10 2.06086 -0.00004 0.00002 -0.00011 -0.00010 2.06077 R11 2.05955 -0.00004 0.00002 -0.00012 -0.00009 2.05946 R12 2.84648 0.00004 0.00012 -0.00008 0.00004 2.84652 R13 2.07413 -0.00001 -0.00006 0.00006 0.00000 2.07413 R14 2.07414 -0.00001 -0.00006 0.00006 0.00000 2.07415 R15 2.62089 -0.00020 0.00023 -0.00065 -0.00043 2.62046 R16 2.87399 -0.00014 -0.00033 0.00016 -0.00017 2.87382 R17 1.82848 -0.00010 -0.00009 0.00000 -0.00009 1.82839 A1 1.92375 0.00001 -0.00004 0.00008 0.00004 1.92379 A2 1.93462 0.00000 -0.00004 0.00007 0.00003 1.93465 A3 1.89508 -0.00001 0.00001 -0.00008 -0.00008 1.89500 A4 1.92140 0.00001 -0.00001 0.00009 0.00008 1.92148 A5 1.89665 -0.00001 0.00003 -0.00009 -0.00006 1.89660 A6 1.89144 0.00000 0.00005 -0.00008 -0.00002 1.89142 A7 1.92139 0.00001 -0.00001 0.00009 0.00008 1.92147 A8 1.93462 0.00000 -0.00004 0.00007 0.00003 1.93465 A9 1.89144 0.00000 0.00005 -0.00008 -0.00003 1.89141 A10 1.92377 0.00001 -0.00004 0.00008 0.00004 1.92381 A11 1.89666 -0.00001 0.00003 -0.00009 -0.00006 1.89660 A12 1.89505 -0.00001 0.00001 -0.00008 -0.00007 1.89498 A13 1.92379 -0.00002 -0.00011 0.00009 -0.00002 1.92377 A14 1.91679 -0.00001 -0.00009 0.00006 -0.00003 1.91676 A15 1.90555 0.00002 0.00011 -0.00006 0.00005 1.90560 A16 1.91678 -0.00001 -0.00009 0.00006 -0.00003 1.91675 A17 1.90555 0.00002 0.00011 -0.00006 0.00005 1.90560 A18 1.89506 0.00000 0.00007 -0.00010 -0.00003 1.89503 A19 1.91652 0.00000 0.00034 -0.00036 -0.00001 1.91651 A20 1.98490 0.00009 0.00001 0.00042 0.00044 1.98534 A21 1.85727 0.00000 -0.00002 -0.00018 -0.00019 1.85708 A22 1.98486 0.00009 0.00001 0.00041 0.00042 1.98528 A23 1.85722 0.00000 -0.00002 -0.00018 -0.00020 1.85701 A24 1.85272 -0.00020 -0.00037 -0.00020 -0.00056 1.85216 A25 1.92788 0.00002 0.00011 -0.00008 0.00002 1.92791 A26 1.91190 0.00001 -0.00009 0.00010 0.00001 1.91191 A27 1.91574 0.00002 0.00017 0.00012 0.00030 1.91604 A28 1.91381 -0.00003 -0.00017 -0.00020 -0.00037 1.91344 A29 1.91576 0.00002 0.00017 0.00012 0.00030 1.91606 A30 1.91387 -0.00003 -0.00017 -0.00019 -0.00036 1.91351 A31 1.89265 0.00002 0.00008 0.00005 0.00013 1.89277 D1 1.07445 -0.00003 -0.00062 0.00026 -0.00036 1.07409 D2 -3.10410 0.00001 -0.00036 0.00056 0.00020 -3.10390 D3 -1.02666 0.00002 -0.00026 0.00057 0.00031 -1.02636 D4 -3.11605 -0.00004 -0.00065 0.00026 -0.00039 -3.11644 D5 -1.01141 0.00000 -0.00038 0.00055 0.00017 -1.01124 D6 1.06603 0.00002 -0.00028 0.00056 0.00028 1.06630 D7 -1.02830 -0.00003 -0.00061 0.00027 -0.00034 -1.02863 D8 1.07634 0.00001 -0.00034 0.00056 0.00022 1.07656 D9 -3.12941 0.00003 -0.00024 0.00057 0.00033 -3.12908 D10 1.02806 0.00003 0.00063 -0.00025 0.00038 1.02844 D11 -1.07658 -0.00001 0.00036 -0.00054 -0.00018 -1.07675 D12 3.12914 -0.00003 0.00026 -0.00056 -0.00029 3.12884 D13 3.11580 0.00004 0.00066 -0.00024 0.00043 3.11623 D14 1.01117 0.00000 0.00040 -0.00053 -0.00013 1.01104 D15 -1.06631 -0.00002 0.00030 -0.00054 -0.00025 -1.06655 D16 -1.07468 0.00003 0.00064 -0.00024 0.00040 -1.07428 D17 3.10388 -0.00001 0.00037 -0.00053 -0.00016 3.10372 D18 1.02640 -0.00002 0.00027 -0.00055 -0.00028 1.02613 D19 1.03818 -0.00002 -0.00005 -0.00015 -0.00020 1.03798 D20 3.14049 0.00001 0.00006 0.00012 0.00018 3.14067 D21 -1.05222 0.00000 0.00001 -0.00001 0.00000 -1.05222 D22 -3.14072 -0.00002 -0.00004 -0.00012 -0.00016 -3.14089 D23 -1.03842 0.00002 0.00006 0.00016 0.00022 -1.03820 D24 1.05206 0.00000 0.00001 0.00003 0.00004 1.05210 D25 -1.05128 -0.00002 -0.00005 -0.00014 -0.00018 -1.05146 D26 1.05103 0.00002 0.00006 0.00014 0.00020 1.05123 D27 3.14151 0.00000 0.00001 0.00001 0.00002 3.14152 D28 1.10329 0.00008 0.00026 0.00006 0.00032 1.10361 D29 -1.10788 -0.00008 -0.00024 -0.00017 -0.00041 -1.10830 D30 3.13934 0.00000 0.00001 -0.00005 -0.00003 3.13931 D31 -3.11327 -0.00002 -0.00038 0.00009 -0.00029 -3.11356 D32 1.07000 0.00002 -0.00006 0.00021 0.00016 1.07015 D33 -1.02166 0.00000 -0.00022 0.00015 -0.00007 -1.02173 D34 -1.07006 -0.00002 0.00000 -0.00049 -0.00049 -1.07055 D35 3.11321 0.00002 0.00032 -0.00037 -0.00005 3.11316 D36 1.02155 0.00000 0.00016 -0.00043 -0.00027 1.02128 D37 1.04989 -0.00002 -0.00019 -0.00021 -0.00040 1.04949 D38 -1.05003 0.00002 0.00013 -0.00009 0.00004 -1.04999 D39 3.14150 0.00000 -0.00003 -0.00015 -0.00018 3.14131 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002469 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.097596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415990 -0.875282 -1.234290 2 1 0 -0.468909 -1.507773 -1.233171 3 1 0 0.419551 -0.233519 -2.115910 4 1 0 1.323519 -1.477975 -1.206265 5 6 0 0.415945 -0.872275 1.236464 6 1 0 1.323375 -1.475179 1.209831 7 1 0 0.419689 -0.228377 2.116526 8 1 0 -0.469056 -1.504621 1.236927 9 6 0 1.573715 0.923873 -0.001080 10 1 0 1.542640 1.545676 -0.896407 11 1 0 1.542498 1.548004 0.892622 12 1 0 2.482522 0.322397 -0.000220 13 6 0 -0.880766 0.840222 -0.001070 14 1 0 -0.834571 1.470541 0.896291 15 1 0 -0.834212 1.468602 -0.899780 16 8 0 -1.939100 -0.055790 -0.000359 17 1 0 -2.782970 0.417516 0.001065 18 7 0 0.385511 -0.001952 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087701 0.000000 3 H 1.090471 1.786705 0.000000 4 H 1.089787 1.792878 1.786976 0.000000 5 C 2.470755 2.699244 3.412687 2.675348 0.000000 6 H 2.675247 3.030116 3.663219 2.416098 1.089785 7 H 3.412691 3.694175 4.232439 3.663242 1.090471 8 H 2.699312 2.470100 3.694163 3.030384 1.087699 9 C 2.469431 3.406356 2.672856 2.698878 2.469432 10 H 2.691569 3.671960 2.431883 3.047375 3.415416 11 H 3.415419 4.231138 3.672343 3.689149 2.691672 12 H 2.688479 3.685192 3.006832 2.457473 2.688377 13 C 2.478984 2.683427 2.704865 3.418392 2.479031 14 H 3.406781 3.679494 3.681032 4.215666 2.677367 15 H 2.677442 3.017186 2.438875 3.664977 3.406777 16 O 2.782193 2.406146 3.173386 3.757859 2.782555 17 H 3.664802 3.253453 3.893786 4.681217 3.663717 18 N 1.512346 2.125636 2.128851 2.124539 1.512331 6 7 8 9 10 6 H 0.000000 7 H 1.786969 0.000000 8 H 1.792878 1.786718 0.000000 9 C 2.698968 2.672772 3.406341 0.000000 10 H 3.689157 3.672335 4.231116 1.090511 0.000000 11 H 3.047667 2.431907 3.671977 1.090512 1.789030 12 H 2.457464 3.006534 3.685152 1.089819 1.784080 13 C 3.418421 2.705051 2.683362 2.455906 2.678094 14 H 3.665011 2.438947 3.016823 2.627539 2.978345 15 H 4.215624 3.681047 3.679526 2.627261 2.378103 16 O 3.758054 3.174094 2.406453 3.646863 3.935747 17 H 4.680329 3.892220 3.252101 4.386012 4.559506 18 N 2.124522 2.128843 2.125606 1.506314 2.130189 11 12 13 14 15 11 H 0.000000 12 H 1.784075 0.000000 13 C 2.678031 3.402918 0.000000 14 H 2.378333 3.622854 1.097585 0.000000 15 H 2.977878 3.622667 1.097592 1.796071 0.000000 16 O 3.935873 4.437767 1.386690 2.086541 2.086506 17 H 4.558788 5.266352 1.948606 2.388838 2.390390 18 N 2.130186 2.121947 1.520761 2.111897 2.111852 16 17 18 16 O 0.000000 17 H 0.967542 0.000000 18 N 2.325234 3.196126 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414900 -0.875504 -1.234270 2 1 0 -0.470797 -1.506876 -1.233152 3 1 0 0.419272 -0.233746 -2.115891 4 1 0 1.321668 -1.479343 -1.206246 5 6 0 0.414859 -0.872496 1.236483 6 1 0 1.321527 -1.476547 1.209850 7 1 0 0.419417 -0.228604 2.116545 8 1 0 -0.470940 -1.503724 1.236946 9 6 0 1.574898 0.922187 -0.001061 10 1 0 1.544609 1.544029 -0.896388 11 1 0 1.544470 1.546356 0.892641 12 1 0 2.482945 0.319563 -0.000201 13 6 0 -0.879686 0.841638 -0.001051 14 1 0 -0.832694 1.471898 0.896310 15 1 0 -0.832338 1.469959 -0.899760 16 8 0 -1.939152 -0.053037 -0.000340 17 1 0 -2.782423 0.421336 0.001085 18 7 0 0.385525 -0.002136 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728226 2.7358981 2.7255763 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0170564993 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000008 0.000315 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=65943271. 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) = -289.393200126 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000565 0.000001673 0.000001711 2 1 0.000007911 -0.000002255 0.000000513 3 1 -0.000000346 -0.000004034 0.000006709 4 1 -0.000005287 0.000004312 -0.000003148 5 6 0.000000479 0.000003350 -0.000002450 6 1 -0.000005901 0.000003970 0.000003878 7 1 -0.000000020 -0.000003626 -0.000006644 8 1 0.000006617 -0.000002454 -0.000000911 9 6 -0.000011489 -0.000008414 0.000000092 10 1 0.000005006 0.000000168 0.000008715 11 1 0.000004719 0.000000699 -0.000008735 12 1 0.000000827 0.000012272 0.000000236 13 6 -0.000046969 -0.000038224 -0.000000761 14 1 0.000002214 -0.000007358 -0.000005018 15 1 0.000002715 -0.000007979 0.000003920 16 8 -0.000029456 0.000095299 -0.000000432 17 1 0.000028842 -0.000053059 0.000001736 18 7 0.000039574 0.000005660 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095299 RMS 0.000019232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052761 RMS 0.000010833 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= -2.27D-07 DEPred=-3.10D-07 R= 7.32D-01 Trust test= 7.32D-01 RLast= 2.06D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00236 0.00304 0.01854 Eigenvalues --- 0.04737 0.04866 0.04964 0.05703 0.05796 Eigenvalues --- 0.05872 0.05875 0.05886 0.05896 0.05901 Eigenvalues --- 0.05962 0.10920 0.13437 0.14302 0.14401 Eigenvalues --- 0.15724 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16510 Eigenvalues --- 0.25606 0.31095 0.31246 0.31367 0.32964 Eigenvalues --- 0.34212 0.34790 0.34933 0.34937 0.34941 Eigenvalues --- 0.34984 0.35026 0.35030 0.35278 0.35821 Eigenvalues --- 0.36782 0.44121 0.54232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.03111287D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00061 -0.00791 0.00262 0.00468 Iteration 1 RMS(Cart)= 0.00025157 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 0.00000 -0.00001 0.00000 -0.00002 2.05544 R2 2.06069 -0.00001 -0.00001 -0.00002 -0.00003 2.06066 R3 2.05940 -0.00001 -0.00002 -0.00001 -0.00003 2.05937 R4 2.85792 0.00000 -0.00001 0.00000 -0.00001 2.85791 R5 2.05940 -0.00001 -0.00002 -0.00001 -0.00003 2.05937 R6 2.06069 -0.00001 -0.00001 -0.00002 -0.00003 2.06066 R7 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R8 2.85789 -0.00001 -0.00001 0.00000 -0.00001 2.85788 R9 2.06077 -0.00001 -0.00001 -0.00002 -0.00003 2.06074 R10 2.06077 -0.00001 -0.00001 -0.00002 -0.00003 2.06074 R11 2.05946 0.00000 -0.00001 -0.00001 -0.00002 2.05944 R12 2.84652 0.00000 -0.00001 0.00002 0.00001 2.84653 R13 2.07413 -0.00001 -0.00002 0.00001 -0.00001 2.07412 R14 2.07415 -0.00001 -0.00002 0.00001 -0.00001 2.07414 R15 2.62046 -0.00003 0.00001 -0.00014 -0.00013 2.62034 R16 2.87382 0.00003 -0.00002 0.00013 0.00011 2.87393 R17 1.82839 -0.00005 -0.00003 -0.00006 -0.00009 1.82830 A1 1.92379 0.00000 0.00000 0.00002 0.00001 1.92380 A2 1.93465 0.00000 0.00000 -0.00002 -0.00002 1.93463 A3 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A4 1.92148 0.00000 0.00000 0.00000 0.00000 1.92149 A5 1.89660 0.00000 0.00000 -0.00002 -0.00002 1.89658 A6 1.89142 0.00000 0.00000 0.00002 0.00002 1.89144 A7 1.92147 0.00000 0.00000 0.00000 0.00000 1.92148 A8 1.93465 0.00000 0.00000 -0.00002 -0.00003 1.93463 A9 1.89141 0.00001 0.00000 0.00002 0.00003 1.89144 A10 1.92381 0.00000 0.00000 0.00002 0.00002 1.92383 A11 1.89660 0.00000 0.00000 -0.00002 -0.00002 1.89659 A12 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A13 1.92377 -0.00001 0.00000 -0.00004 -0.00005 1.92372 A14 1.91676 -0.00001 0.00000 -0.00005 -0.00005 1.91671 A15 1.90560 0.00001 0.00000 0.00005 0.00005 1.90565 A16 1.91675 -0.00001 0.00000 -0.00005 -0.00005 1.91670 A17 1.90560 0.00001 0.00000 0.00004 0.00005 1.90565 A18 1.89503 0.00001 0.00000 0.00005 0.00005 1.89508 A19 1.91651 0.00001 0.00003 -0.00007 -0.00003 1.91648 A20 1.98534 -0.00001 -0.00002 0.00005 0.00003 1.98537 A21 1.85708 -0.00001 0.00000 -0.00011 -0.00010 1.85697 A22 1.98528 -0.00001 -0.00002 0.00007 0.00005 1.98533 A23 1.85701 -0.00001 0.00000 -0.00010 -0.00009 1.85692 A24 1.85216 0.00004 0.00000 0.00013 0.00013 1.85229 A25 1.92791 0.00005 0.00001 0.00032 0.00033 1.92823 A26 1.91191 0.00000 0.00000 -0.00003 -0.00002 1.91189 A27 1.91604 0.00000 0.00000 0.00004 0.00004 1.91608 A28 1.91344 0.00000 0.00000 -0.00004 -0.00004 1.91340 A29 1.91606 0.00000 0.00000 0.00004 0.00004 1.91609 A30 1.91351 0.00000 0.00000 -0.00006 -0.00006 1.91345 A31 1.89277 0.00000 -0.00001 0.00006 0.00005 1.89282 D1 1.07409 0.00000 0.00001 -0.00055 -0.00054 1.07355 D2 -3.10390 0.00000 0.00001 -0.00049 -0.00048 -3.10438 D3 -1.02636 0.00000 0.00001 -0.00043 -0.00042 -1.02678 D4 -3.11644 0.00000 0.00001 -0.00054 -0.00053 -3.11696 D5 -1.01124 0.00000 0.00001 -0.00048 -0.00047 -1.01171 D6 1.06630 0.00000 0.00000 -0.00042 -0.00041 1.06589 D7 -1.02863 0.00000 0.00001 -0.00054 -0.00053 -1.02916 D8 1.07656 0.00000 0.00001 -0.00048 -0.00047 1.07610 D9 -3.12908 0.00000 0.00001 -0.00042 -0.00041 -3.12949 D10 1.02844 0.00000 -0.00001 0.00044 0.00043 1.02887 D11 -1.07675 0.00000 -0.00001 0.00039 0.00038 -1.07638 D12 3.12884 0.00000 0.00000 0.00033 0.00033 3.12917 D13 3.11623 0.00000 -0.00001 0.00045 0.00044 3.11667 D14 1.01104 0.00000 -0.00001 0.00039 0.00038 1.01142 D15 -1.06655 0.00000 0.00000 0.00034 0.00034 -1.06622 D16 -1.07428 0.00000 -0.00001 0.00046 0.00045 -1.07383 D17 3.10372 0.00000 -0.00001 0.00040 0.00039 3.10411 D18 1.02613 0.00000 0.00000 0.00035 0.00035 1.02647 D19 1.03798 0.00000 0.00000 -0.00004 -0.00004 1.03794 D20 3.14067 0.00000 0.00000 -0.00002 -0.00002 3.14065 D21 -1.05222 0.00000 0.00000 -0.00004 -0.00004 -1.05226 D22 -3.14089 0.00000 0.00000 -0.00004 -0.00004 -3.14093 D23 -1.03820 0.00000 0.00000 -0.00002 -0.00002 -1.03822 D24 1.05210 0.00000 0.00000 -0.00004 -0.00004 1.05206 D25 -1.05146 0.00000 0.00000 -0.00004 -0.00004 -1.05150 D26 1.05123 0.00000 0.00000 -0.00002 -0.00002 1.05121 D27 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14148 D28 1.10361 0.00000 0.00001 -0.00005 -0.00005 1.10356 D29 -1.10830 0.00000 0.00000 -0.00007 -0.00008 -1.10837 D30 3.13931 0.00000 0.00000 -0.00008 -0.00008 3.13923 D31 -3.11356 0.00000 -0.00002 0.00026 0.00024 -3.11331 D32 1.07015 0.00000 -0.00002 0.00036 0.00033 1.07049 D33 -1.02173 0.00000 -0.00002 0.00031 0.00029 -1.02144 D34 -1.07055 0.00000 0.00002 0.00009 0.00011 -1.07044 D35 3.11316 0.00000 0.00002 0.00018 0.00020 3.11336 D36 1.02128 0.00000 0.00002 0.00014 0.00016 1.02144 D37 1.04949 0.00000 0.00000 0.00019 0.00019 1.04968 D38 -1.04999 0.00000 0.00000 0.00029 0.00028 -1.04970 D39 3.14131 0.00000 0.00000 0.00024 0.00024 3.14155 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.619367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5063 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3867 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5208 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8472 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.5758 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0929 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.6669 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.3702 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0924 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.8473 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.3701 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2264 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.6673 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.5746 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2239 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.8223 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.1831 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.8217 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.1828 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.5772 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.808 -DE/DX = 0.0 ! ! A20 A(14,13,16) 113.7517 -DE/DX = 0.0 ! ! A21 A(14,13,18) 106.4027 -DE/DX = 0.0 ! ! A22 A(15,13,16) 113.7482 -DE/DX = 0.0 ! ! A23 A(15,13,18) 106.3989 -DE/DX = 0.0 ! ! A24 A(16,13,18) 106.1208 -DE/DX = 0.0 ! ! A25 A(13,16,17) 110.4609 -DE/DX = 0.0001 ! ! A26 A(1,18,5) 109.5445 -DE/DX = 0.0 ! ! A27 A(1,18,9) 109.7811 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.6322 -DE/DX = 0.0 ! ! A29 A(5,18,9) 109.7819 -DE/DX = 0.0 ! ! A30 A(5,18,13) 109.6361 -DE/DX = 0.0 ! ! A31 A(9,18,13) 108.4479 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 61.5408 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -177.8402 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -58.8058 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -178.5587 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -57.9397 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 61.0947 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -58.9364 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 61.6826 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) -179.2831 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 58.925 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -61.6934 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 179.2694 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 178.5468 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 57.9283 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -61.1089 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -61.5516 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 177.8299 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 58.7927 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.4721 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.9473 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.2877 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.9596 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.4843 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 60.2807 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.2442 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.231 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.9961 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) 63.2323 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) -63.5007 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) 179.8691 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) -178.3937 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 61.3153 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -58.5409 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -61.338 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 178.3711 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 58.5149 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 60.1311 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -60.1598 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) 179.984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415990 -0.875282 -1.234290 2 1 0 -0.468909 -1.507773 -1.233171 3 1 0 0.419551 -0.233519 -2.115910 4 1 0 1.323519 -1.477975 -1.206265 5 6 0 0.415945 -0.872275 1.236464 6 1 0 1.323375 -1.475179 1.209831 7 1 0 0.419689 -0.228377 2.116526 8 1 0 -0.469056 -1.504621 1.236927 9 6 0 1.573715 0.923873 -0.001080 10 1 0 1.542640 1.545676 -0.896407 11 1 0 1.542498 1.548004 0.892622 12 1 0 2.482522 0.322397 -0.000220 13 6 0 -0.880766 0.840222 -0.001070 14 1 0 -0.834571 1.470541 0.896291 15 1 0 -0.834212 1.468602 -0.899780 16 8 0 -1.939100 -0.055790 -0.000359 17 1 0 -2.782970 0.417516 0.001065 18 7 0 0.385511 -0.001952 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087701 0.000000 3 H 1.090471 1.786705 0.000000 4 H 1.089787 1.792878 1.786976 0.000000 5 C 2.470755 2.699244 3.412687 2.675348 0.000000 6 H 2.675247 3.030116 3.663219 2.416098 1.089785 7 H 3.412691 3.694175 4.232439 3.663242 1.090471 8 H 2.699312 2.470100 3.694163 3.030384 1.087699 9 C 2.469431 3.406356 2.672856 2.698878 2.469432 10 H 2.691569 3.671960 2.431883 3.047375 3.415416 11 H 3.415419 4.231138 3.672343 3.689149 2.691672 12 H 2.688479 3.685192 3.006832 2.457473 2.688377 13 C 2.478984 2.683427 2.704865 3.418392 2.479031 14 H 3.406781 3.679494 3.681032 4.215666 2.677367 15 H 2.677442 3.017186 2.438875 3.664977 3.406777 16 O 2.782193 2.406146 3.173386 3.757859 2.782555 17 H 3.664802 3.253453 3.893786 4.681217 3.663717 18 N 1.512346 2.125636 2.128851 2.124539 1.512331 6 7 8 9 10 6 H 0.000000 7 H 1.786969 0.000000 8 H 1.792878 1.786718 0.000000 9 C 2.698968 2.672772 3.406341 0.000000 10 H 3.689157 3.672335 4.231116 1.090511 0.000000 11 H 3.047667 2.431907 3.671977 1.090512 1.789030 12 H 2.457464 3.006534 3.685152 1.089819 1.784080 13 C 3.418421 2.705051 2.683362 2.455906 2.678094 14 H 3.665011 2.438947 3.016823 2.627539 2.978345 15 H 4.215624 3.681047 3.679526 2.627261 2.378103 16 O 3.758054 3.174094 2.406453 3.646863 3.935747 17 H 4.680329 3.892220 3.252101 4.386012 4.559506 18 N 2.124522 2.128843 2.125606 1.506314 2.130189 11 12 13 14 15 11 H 0.000000 12 H 1.784075 0.000000 13 C 2.678031 3.402918 0.000000 14 H 2.378333 3.622854 1.097585 0.000000 15 H 2.977878 3.622667 1.097592 1.796071 0.000000 16 O 3.935873 4.437767 1.386690 2.086541 2.086506 17 H 4.558788 5.266352 1.948606 2.388838 2.390390 18 N 2.130186 2.121947 1.520761 2.111897 2.111852 16 17 18 16 O 0.000000 17 H 0.967542 0.000000 18 N 2.325234 3.196126 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414900 -0.875504 -1.234270 2 1 0 -0.470797 -1.506876 -1.233152 3 1 0 0.419272 -0.233746 -2.115891 4 1 0 1.321668 -1.479343 -1.206246 5 6 0 0.414859 -0.872496 1.236483 6 1 0 1.321527 -1.476547 1.209850 7 1 0 0.419417 -0.228604 2.116545 8 1 0 -0.470940 -1.503724 1.236946 9 6 0 1.574898 0.922187 -0.001061 10 1 0 1.544609 1.544029 -0.896388 11 1 0 1.544470 1.546356 0.892641 12 1 0 2.482945 0.319563 -0.000201 13 6 0 -0.879686 0.841638 -0.001051 14 1 0 -0.832694 1.471898 0.896310 15 1 0 -0.832338 1.469959 -0.899760 16 8 0 -1.939152 -0.053037 -0.000340 17 1 0 -2.782423 0.421336 0.001085 18 7 0 0.385525 -0.002136 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728226 2.7358981 2.7255763 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34187 -14.64140 -10.46949 -10.41284 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23883 -1.17382 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90691 -0.79693 -0.73181 -0.69967 -0.69917 Alpha occ. eigenvalues -- -0.66103 -0.63913 -0.60274 -0.58960 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57101 -0.54093 -0.46625 Alpha virt. eigenvalues -- -0.11993 -0.09180 -0.06443 -0.06436 -0.05990 Alpha virt. eigenvalues -- -0.04482 -0.02452 -0.01988 -0.01405 -0.00490 Alpha virt. eigenvalues -- -0.00464 0.00332 0.01524 0.02201 0.04011 Alpha virt. eigenvalues -- 0.05269 0.06479 0.29046 0.29928 0.30279 Alpha virt. eigenvalues -- 0.32444 0.33192 0.37565 0.42041 0.42698 Alpha virt. eigenvalues -- 0.47075 0.52043 0.55408 0.55669 0.57997 Alpha virt. eigenvalues -- 0.62184 0.62455 0.63978 0.67182 0.67417 Alpha virt. eigenvalues -- 0.69175 0.70034 0.71258 0.72184 0.72902 Alpha virt. eigenvalues -- 0.73568 0.74558 0.75327 0.78062 0.78480 Alpha virt. eigenvalues -- 0.84819 0.89317 1.00389 1.04524 1.13609 Alpha virt. eigenvalues -- 1.16078 1.24947 1.28001 1.29339 1.31140 Alpha virt. eigenvalues -- 1.31221 1.41964 1.44996 1.56027 1.62154 Alpha virt. eigenvalues -- 1.62387 1.63665 1.64521 1.65706 1.67040 Alpha virt. eigenvalues -- 1.68232 1.70870 1.76669 1.79021 1.82915 Alpha virt. eigenvalues -- 1.82936 1.84634 1.86854 1.86991 1.88237 Alpha virt. eigenvalues -- 1.91258 1.91997 1.92632 1.92963 1.93543 Alpha virt. eigenvalues -- 1.97078 2.09941 2.11730 2.15806 2.21480 Alpha virt. eigenvalues -- 2.23412 2.23939 2.35189 2.37440 2.40695 Alpha virt. eigenvalues -- 2.43389 2.45097 2.46877 2.46969 2.47496 Alpha virt. eigenvalues -- 2.49893 2.50756 2.54053 2.63347 2.67347 Alpha virt. eigenvalues -- 2.68966 2.70133 2.71339 2.74385 2.74596 Alpha virt. eigenvalues -- 2.75412 2.83446 2.98216 3.04605 3.05589 Alpha virt. eigenvalues -- 3.07431 3.21437 3.22079 3.23061 3.24392 Alpha virt. eigenvalues -- 3.24903 3.28037 3.31201 3.32487 3.83837 Alpha virt. eigenvalues -- 4.00478 4.32683 4.33574 4.34320 4.34541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939381 0.390778 0.387627 0.390345 -0.046418 -0.003530 2 H 0.390778 0.467718 -0.021467 -0.021789 -0.002398 -0.000408 3 H 0.387627 -0.021467 0.510595 -0.024493 0.003830 0.000045 4 H 0.390345 -0.021789 -0.024493 0.505849 -0.003531 0.003256 5 C -0.046418 -0.002398 0.003830 -0.003531 4.939374 0.390346 6 H -0.003530 -0.000408 0.000045 0.003256 0.390346 0.505833 7 H 0.003830 0.000031 -0.000202 0.000045 0.387628 -0.024492 8 H -0.002400 0.002621 0.000031 -0.000408 0.390770 -0.021788 9 C -0.042131 0.003521 -0.002971 -0.003236 -0.042117 -0.003235 10 H -0.003435 0.000012 0.003289 -0.000392 0.004008 0.000022 11 H 0.004008 -0.000179 0.000013 0.000022 -0.003436 -0.000391 12 H -0.003017 0.000018 -0.000420 0.003159 -0.003018 0.003158 13 C -0.038987 -0.005753 -0.002212 0.003905 -0.038957 0.003905 14 H 0.005105 0.000272 -0.000080 -0.000135 -0.007951 -0.000082 15 H -0.007953 -0.000188 0.004103 -0.000082 0.005106 -0.000135 16 O -0.002364 0.010238 -0.000694 0.000195 -0.002357 0.000195 17 H 0.000175 -0.000241 -0.000026 0.000000 0.000176 0.000000 18 N 0.228425 -0.027500 -0.029463 -0.029369 0.228378 -0.029369 7 8 9 10 11 12 1 C 0.003830 -0.002400 -0.042131 -0.003435 0.004008 -0.003017 2 H 0.000031 0.002621 0.003521 0.000012 -0.000179 0.000018 3 H -0.000202 0.000031 -0.002971 0.003289 0.000013 -0.000420 4 H 0.000045 -0.000408 -0.003236 -0.000392 0.000022 0.003159 5 C 0.387628 0.390770 -0.042117 0.004008 -0.003436 -0.003018 6 H -0.024492 -0.021788 -0.003235 0.000022 -0.000391 0.003158 7 H 0.510625 -0.021472 -0.002971 0.000013 0.003289 -0.000420 8 H -0.021472 0.467756 0.003522 -0.000179 0.000012 0.000018 9 C -0.002971 0.003522 4.919944 0.388987 0.388985 0.392232 10 H 0.000013 -0.000179 0.388987 0.502718 -0.023747 -0.022772 11 H 0.003289 0.000012 0.388985 -0.023747 0.502740 -0.022773 12 H -0.000420 0.000018 0.392232 -0.022772 -0.022773 0.493752 13 C -0.002217 -0.005746 -0.041668 -0.003425 -0.003425 0.003577 14 H 0.004103 -0.000190 -0.001177 -0.000774 0.004544 -0.000104 15 H -0.000080 0.000273 -0.001166 0.004547 -0.000775 -0.000104 16 O -0.000693 0.010256 0.002134 0.000007 0.000007 -0.000078 17 H -0.000026 -0.000242 -0.000130 -0.000003 -0.000003 0.000004 18 N -0.029461 -0.027512 0.240345 -0.028876 -0.028876 -0.028196 13 14 15 16 17 18 1 C -0.038987 0.005105 -0.007953 -0.002364 0.000175 0.228425 2 H -0.005753 0.000272 -0.000188 0.010238 -0.000241 -0.027500 3 H -0.002212 -0.000080 0.004103 -0.000694 -0.000026 -0.029463 4 H 0.003905 -0.000135 -0.000082 0.000195 0.000000 -0.029369 5 C -0.038957 -0.007951 0.005106 -0.002357 0.000176 0.228378 6 H 0.003905 -0.000082 -0.000135 0.000195 0.000000 -0.029369 7 H -0.002217 0.004103 -0.000080 -0.000693 -0.000026 -0.029461 8 H -0.005746 -0.000190 0.000273 0.010256 -0.000242 -0.027512 9 C -0.041668 -0.001177 -0.001166 0.002134 -0.000130 0.240345 10 H -0.003425 -0.000774 0.004547 0.000007 -0.000003 -0.028876 11 H -0.003425 0.004544 -0.000775 0.000007 -0.000003 -0.028876 12 H 0.003577 -0.000104 -0.000104 -0.000078 0.000004 -0.028196 13 C 4.703031 0.385484 0.385524 0.251805 -0.019183 0.221533 14 H 0.385484 0.577913 -0.046761 -0.035948 -0.002124 -0.036447 15 H 0.385524 -0.046761 0.577935 -0.035994 -0.002077 -0.036533 16 O 0.251805 -0.035948 -0.035994 8.082834 0.299644 -0.060046 17 H -0.019183 -0.002124 -0.002077 0.299644 0.356696 0.004697 18 N 0.221533 -0.036447 -0.036533 -0.060046 0.004697 6.878233 Mulliken charges: 1 1 C -0.199438 2 H 0.204714 3 H 0.172494 4 H 0.176660 5 C -0.199433 6 H 0.176668 7 H 0.172471 8 H 0.204678 9 C -0.198868 10 H 0.180001 11 H 0.179987 12 H 0.184985 13 C 0.202809 14 H 0.154351 15 H 0.154359 16 O -0.519140 17 H 0.362665 18 N -0.409961 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354429 5 C 0.354384 9 C 0.346104 13 C 0.511518 16 O -0.156476 18 N -0.409961 Electronic spatial extent (au): = 601.2478 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8177 Y= 1.3516 Z= 0.0023 Tot= 1.5797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3938 YY= -30.3461 ZZ= -31.3139 XY= -3.2076 XZ= -0.0078 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2908 YY= -1.6615 ZZ= -2.6293 XY= -3.2076 XZ= -0.0078 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7775 YYY= 0.1118 ZZZ= 0.0047 XYY= -0.8906 XXY= 9.3962 XXZ= 0.0219 XZZ= 0.5606 YZZ= -1.1643 YYZ= -0.0024 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4925 YYYY= -186.6702 ZZZZ= -177.3036 XXXY= -21.9918 XXXZ= -0.0720 YYYX= -0.4559 YYYZ= 0.0230 ZZZX= -0.0083 ZZZY= -0.0104 XXYY= -77.1534 XXZZ= -90.6064 YYZZ= -56.1600 XXYZ= -0.0036 YYXZ= -0.0055 ZZXY= -0.5486 N-N= 2.860170564993D+02 E-N=-1.234246820220D+03 KE= 2.866388891197D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\1 6-Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2OH )]+ optimisation\\1,1\C,0.4159895162,-0.8752821562,-1.2342895381\H,-0. 4689094454,-1.507773455,-1.233171099\H,0.419550746,-0.2335194515,-2.11 5910426\H,1.3235194161,-1.4779750643,-1.2062650428\C,0.4159447343,-0.8 722747822,1.2364635444\H,1.3233747717,-1.4751792023,1.2098308481\H,0.4 196890067,-0.2283773209,2.116525682\H,-0.4690562107,-1.5046208979,1.23 692708\C,1.5737146452,0.9238728617,-0.001080392\H,1.5426396783,1.54567 59877,-0.896406919\H,1.5424980912,1.5480036249,0.892621561\H,2.4825224 406,0.3223971913,-0.0002202251\C,-0.8807659365,0.8402220648,-0.0010698 768\H,-0.8345705742,1.4705409728,0.896290699\H,-0.8342115468,1.4686024 158,-0.8997796158\O,-1.9391001231,-0.0557904056,-0.0003594217\H,-2.782 9698415,0.4175163517,0.0010654219\N,0.3855106318,-0.001951735,0.000034 72\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3932001\RMSD=8.806e-09\ RMSF=1.923e-05\Dipole=0.3210377,0.532164,0.0009004\Quadrupole=3.196134 7,-1.2413003,-1.9548344,-2.3792022,-0.0058064,0.0005233\PG=C01 [X(C4H1 2N1O1)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 4 minutes 13.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 21:10:10 2013.