Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89366/Gau-26704.inp" -scrdir="/home/scan-user-1/run/89366/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26705. 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 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644440.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- ohcation -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.74834 1.14652 1.2574 H -1.1034 2.15589 1.25643 H -1.10661 0.64325 2.13105 H 0.32166 1.14481 1.25838 C -0.74834 1.14652 -1.2574 H 0.32166 1.14683 -1.25722 H -1.10471 0.6419 -2.13106 H -1.1053 2.15522 -1.25759 C -0.74837 -1.03137 0. H -1.10483 -1.5357 0.87378 H -1.10525 -1.53584 -0.87352 H 0.32163 -1.03138 -0.00026 N -1.26168 0.42056 0. C -2.73168 0.42058 0. H -3.08835 -0.08365 -0.87375 H -3.08836 -0.08399 0.87356 O -3.20833 1.7688 0.00026 H -4.16833 1.7693 0.00026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.43 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4712 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,13,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,13,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,13,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,13,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,13,14) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,13,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,13,14) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 59.9854 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,13,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,13,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,13,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,13,14) 179.9855 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 179.9891 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.0109 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 59.9891 estimate D2E/DX2 ! ! D31 D(5,13,14,15) 59.9891 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 179.9891 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -60.0109 estimate D2E/DX2 ! ! D34 D(9,13,14,15) -60.0109 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 59.9891 estimate D2E/DX2 ! ! D36 D(9,13,14,17) 179.9891 estimate D2E/DX2 ! ! D37 D(13,14,17,18) -179.9998 estimate D2E/DX2 ! ! D38 D(15,14,17,18) 60.0002 estimate D2E/DX2 ! ! D39 D(16,14,17,18) -59.9998 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 -0.748340 1.146517 1.257405 2 1 0 -1.103396 2.155890 1.256427 3 1 0 -1.106609 0.643249 2.131055 4 1 0 0.321658 1.144810 1.258384 5 6 0 -0.748340 1.146517 -1.257405 6 1 0 0.321660 1.146830 -1.257216 7 1 0 -1.104705 0.641901 -2.131056 8 1 0 -1.105302 2.155218 -1.257594 9 6 0 -0.748366 -1.031371 0.000000 10 1 0 -1.104830 -1.535696 0.873779 11 1 0 -1.105248 -1.535844 -0.873523 12 1 0 0.321634 -1.031385 -0.000256 13 7 0 -1.261682 0.420561 0.000000 14 6 0 -2.731682 0.420579 0.000000 15 1 0 -3.088355 -0.083654 -0.873747 16 1 0 -3.088355 -0.083986 0.873555 17 8 0 -3.208332 1.768802 0.000257 18 1 0 -4.168332 1.769296 0.000260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732078 3.444314 2.733879 0.000000 6 H 2.732804 3.060619 3.711324 2.515601 1.070000 7 H 3.444314 3.710419 4.262111 3.711567 1.070000 8 H 2.733152 2.514022 3.710660 3.063867 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514809 10 H 2.732859 3.711365 2.515659 3.060703 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063782 2.513961 2.732860 13 N 1.540000 2.148263 2.148263 2.148263 1.540000 14 C 2.457987 2.690953 2.689208 3.380966 2.457987 15 H 3.395703 3.673317 3.672130 4.205151 2.671363 16 H 2.671544 3.017233 2.457131 3.645027 3.395703 17 O 2.831823 2.481644 3.197563 3.799089 2.832051 18 H 3.696567 3.334852 3.896462 4.704558 3.696744 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733150 2.732804 3.444314 0.000000 10 H 3.711059 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514870 3.061802 3.710995 1.070000 1.747303 13 N 2.148263 2.148263 2.148263 1.540000 2.148263 14 C 3.380966 2.690248 2.689912 2.457987 2.690195 15 H 3.645455 2.458072 3.015358 2.671544 3.016065 16 H 4.205151 3.672801 3.672646 2.671364 2.458014 17 O 3.798543 3.199632 2.480774 3.727251 4.013411 18 H 4.704119 3.898632 3.333659 4.420396 4.590321 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 N 2.148263 2.148263 0.000000 14 C 2.689966 3.380967 1.470000 0.000000 15 H 2.457960 3.645436 2.086720 1.070000 0.000000 16 H 3.015442 3.645426 2.086720 1.070000 1.747303 17 O 4.013369 4.505741 2.367952 1.430000 2.051796 18 H 4.590199 5.291843 3.204325 1.970533 2.315958 16 17 18 16 H 0.000000 17 O 2.051796 0.000000 18 H 2.315955 0.960000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398158 -1.257263 0.885652 2 1 0 -0.463360 -1.256091 1.520226 3 1 0 0.385119 -2.131011 0.268162 4 1 0 1.283613 -1.258240 1.486376 5 6 0 0.398428 1.257547 0.885246 6 1 0 1.282748 1.257361 1.487640 7 1 0 0.387909 2.131099 0.267430 8 1 0 -0.464288 1.257931 1.518192 9 6 0 1.623864 -0.000281 -0.914877 10 1 0 1.612911 -0.874159 -1.532224 11 1 0 1.612836 0.873144 -1.532864 12 1 0 2.508367 -0.000022 -0.312753 13 7 0 0.382476 0.000000 -0.003530 14 6 0 -0.832683 -0.000003 -0.830748 15 1 0 -0.843672 0.873645 -1.448418 16 1 0 -0.843673 -0.873657 -1.448411 17 8 0 -1.985400 0.000001 0.015504 18 1 0 -2.779245 -0.000005 -0.524321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5010533 2.6694933 2.6579773 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 284.1902240997 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= 4.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.384833301 A.U. after 13 cycles NFock= 13 Conv=0.89D-09 -V/T= 2.0090 ********************************************************************** 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 -- -19.33057 -14.64750 -10.46046 -10.41308 -10.40227 Alpha occ. eigenvalues -- -10.40226 -1.22388 -1.16609 -0.92417 -0.91924 Alpha occ. eigenvalues -- -0.91395 -0.80530 -0.72638 -0.70535 -0.69877 Alpha occ. eigenvalues -- -0.65556 -0.63749 -0.60829 -0.59143 -0.58895 Alpha occ. eigenvalues -- -0.58118 -0.57697 -0.57639 -0.53266 -0.45757 Alpha virt. eigenvalues -- -0.12046 -0.09446 -0.06973 -0.06798 -0.05285 Alpha virt. eigenvalues -- -0.04620 -0.02359 -0.02176 -0.00478 -0.00255 Alpha virt. eigenvalues -- -0.00205 0.00709 0.01413 0.02821 0.04529 Alpha virt. eigenvalues -- 0.05428 0.05515 0.28572 0.28797 0.29272 Alpha virt. eigenvalues -- 0.32061 0.32152 0.37237 0.43338 0.43603 Alpha virt. eigenvalues -- 0.47447 0.51640 0.55558 0.56023 0.59004 Alpha virt. eigenvalues -- 0.62853 0.63224 0.64314 0.67946 0.68030 Alpha virt. eigenvalues -- 0.69966 0.70740 0.71978 0.73463 0.73959 Alpha virt. eigenvalues -- 0.74300 0.75469 0.76510 0.79310 0.79886 Alpha virt. eigenvalues -- 0.85308 0.89390 1.00592 1.05096 1.12753 Alpha virt. eigenvalues -- 1.14703 1.25083 1.26089 1.27849 1.29320 Alpha virt. eigenvalues -- 1.30548 1.42480 1.45022 1.55402 1.59401 Alpha virt. eigenvalues -- 1.60235 1.61214 1.62770 1.63748 1.64559 Alpha virt. eigenvalues -- 1.66077 1.72498 1.78289 1.78587 1.84005 Alpha virt. eigenvalues -- 1.84680 1.85566 1.88642 1.90007 1.90100 Alpha virt. eigenvalues -- 1.92217 1.94811 1.95186 1.96614 1.97049 Alpha virt. eigenvalues -- 1.97514 2.11652 2.13414 2.16842 2.21942 Alpha virt. eigenvalues -- 2.23149 2.24955 2.35980 2.36432 2.40510 Alpha virt. eigenvalues -- 2.43048 2.45255 2.49945 2.50409 2.50944 Alpha virt. eigenvalues -- 2.52719 2.53062 2.57991 2.66231 2.70189 Alpha virt. eigenvalues -- 2.71175 2.73117 2.74004 2.75773 2.76714 Alpha virt. eigenvalues -- 2.79329 2.84846 3.03282 3.09166 3.09919 Alpha virt. eigenvalues -- 3.13893 3.25576 3.26021 3.26366 3.27688 Alpha virt. eigenvalues -- 3.28076 3.29828 3.34442 3.37273 3.80625 Alpha virt. eigenvalues -- 3.97508 4.30990 4.34270 4.34611 4.34764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925353 0.392900 0.390022 0.391657 -0.042487 -0.002717 2 H 0.392900 0.462318 -0.022324 -0.023293 -0.002095 -0.000334 3 H 0.390022 -0.022324 0.503244 -0.025557 0.003382 0.000030 4 H 0.391657 -0.023293 -0.025557 0.502151 -0.002725 0.002474 5 C -0.042487 -0.002095 0.003382 -0.002725 4.925440 0.391668 6 H -0.002717 -0.000334 0.000030 0.002474 0.391668 0.502106 7 H 0.003382 0.000035 -0.000173 0.000029 0.390019 -0.025552 8 H -0.002103 0.002393 0.000035 -0.000330 0.392882 -0.023284 9 C -0.038289 0.003033 -0.002439 -0.002768 -0.038290 -0.002767 10 H -0.002815 0.000001 0.002760 -0.000352 0.003569 0.000038 11 H 0.003569 -0.000151 -0.000011 0.000039 -0.002826 -0.000349 12 H -0.002507 0.000029 -0.000320 0.002587 -0.002496 0.002583 13 N 0.230207 -0.025084 -0.027236 -0.026753 0.230236 -0.026750 14 C -0.039433 -0.004889 -0.001892 0.003789 -0.039426 0.003788 15 H 0.005344 0.000254 -0.000089 -0.000137 -0.008208 -0.000041 16 H -0.008219 -0.000178 0.003952 -0.000041 0.005339 -0.000138 17 O -0.001127 0.009207 -0.000752 0.000216 -0.001184 0.000215 18 H 0.000179 -0.000226 -0.000018 -0.000003 0.000181 -0.000003 7 8 9 10 11 12 1 C 0.003382 -0.002103 -0.038289 -0.002815 0.003569 -0.002507 2 H 0.000035 0.002393 0.003033 0.000001 -0.000151 0.000029 3 H -0.000173 0.000035 -0.002439 0.002760 -0.000011 -0.000320 4 H 0.000029 -0.000330 -0.002768 -0.000352 0.000039 0.002587 5 C 0.390019 0.392882 -0.038290 0.003569 -0.002826 -0.002496 6 H -0.025552 -0.023284 -0.002767 0.000038 -0.000349 0.002583 7 H 0.503267 -0.022331 -0.002441 -0.000010 0.002765 -0.000323 8 H -0.022331 0.462284 0.003032 -0.000151 0.000001 0.000029 9 C -0.002441 0.003032 4.903136 0.391170 0.391167 0.393995 10 H -0.000010 -0.000151 0.391170 0.495893 -0.024972 -0.023577 11 H 0.002765 0.000001 0.391167 -0.024972 0.495898 -0.023576 12 H -0.000323 0.000029 0.393995 -0.023577 -0.023576 0.485903 13 N -0.027241 -0.025092 0.241686 -0.026952 -0.026951 -0.024990 14 C -0.001897 -0.004896 -0.040111 -0.002538 -0.002532 0.003325 15 H 0.003948 -0.000183 -0.001545 -0.000733 0.003976 -0.000064 16 H -0.000089 0.000257 -0.001536 0.003974 -0.000735 -0.000064 17 O -0.000746 0.009251 0.001862 -0.000015 -0.000015 -0.000060 18 H -0.000018 -0.000227 -0.000117 -0.000001 -0.000001 0.000003 13 14 15 16 17 18 1 C 0.230207 -0.039433 0.005344 -0.008219 -0.001127 0.000179 2 H -0.025084 -0.004889 0.000254 -0.000178 0.009207 -0.000226 3 H -0.027236 -0.001892 -0.000089 0.003952 -0.000752 -0.000018 4 H -0.026753 0.003789 -0.000137 -0.000041 0.000216 -0.000003 5 C 0.230236 -0.039426 -0.008208 0.005339 -0.001184 0.000181 6 H -0.026750 0.003788 -0.000041 -0.000138 0.000215 -0.000003 7 H -0.027241 -0.001897 0.003948 -0.000089 -0.000746 -0.000018 8 H -0.025092 -0.004896 -0.000183 0.000257 0.009251 -0.000227 9 C 0.241686 -0.040111 -0.001545 -0.001536 0.001862 -0.000117 10 H -0.026952 -0.002538 -0.000733 0.003974 -0.000015 -0.000001 11 H -0.026951 -0.002532 0.003976 -0.000735 -0.000015 -0.000001 12 H -0.024990 0.003325 -0.000064 -0.000064 -0.000060 0.000003 13 N 6.851545 0.227129 -0.037134 -0.037128 -0.050935 0.004285 14 C 0.227129 4.693998 0.392667 0.392656 0.238276 -0.017567 15 H -0.037134 0.392667 0.565369 -0.044751 -0.036328 -0.002144 16 H -0.037128 0.392656 -0.044751 0.565378 -0.036332 -0.002145 17 O -0.050935 0.238276 -0.036328 -0.036332 8.106656 0.298795 18 H 0.004285 -0.017567 -0.002144 -0.002145 0.298795 0.362263 Mulliken charges: 1 1 C -0.202916 2 H 0.208402 3 H 0.177385 4 H 0.179017 5 C -0.202979 6 H 0.179034 7 H 0.177374 8 H 0.208432 9 C -0.198777 10 H 0.184709 11 H 0.184704 12 H 0.189521 13 N -0.422841 14 C 0.199555 15 H 0.159799 16 H 0.159800 17 O -0.536984 18 H 0.356765 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361888 5 C 0.361861 9 C 0.360158 13 N -0.422841 14 C 0.519154 17 O -0.180219 Electronic spatial extent (au): = 611.8302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3524 Y= 0.0000 Z= -1.3705 Tot= 1.9254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9691 YY= -30.6817 ZZ= -29.6907 XY= -0.0002 XZ= 3.3637 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4781 YY= -2.2346 ZZ= -1.2435 XY= -0.0002 XZ= 3.3637 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3844 YYY= 0.0006 ZZZ= -0.1404 XYY= 0.8091 XXY= -0.0004 XXZ= -11.6068 XZZ= -1.0429 YZZ= -0.0005 YYZ= 2.1175 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.3323 YYYY= -177.2329 ZZZZ= -183.4556 XXXY= -0.0094 XXXZ= 24.3260 YYYX= 0.0083 YYYZ= 0.0023 ZZZX= 1.1028 ZZZY= -0.0037 XXYY= -92.1394 XXZZ= -75.8055 YYZZ= -55.2848 XXYZ= 0.0012 YYXZ= 1.0972 ZZXY= -0.0003 N-N= 2.841902240997D+02 E-N=-1.230754282555D+03 KE= 2.868160094580D+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 -0.004003625 -0.006005433 -0.015142596 2 1 -0.007167623 0.011356952 -0.003293287 3 1 -0.006585950 -0.009441912 0.009692362 4 1 0.014178187 -0.002585411 -0.003389884 5 6 -0.004004041 -0.006010320 0.015137252 6 1 0.014179586 -0.002560611 0.003401852 7 1 -0.006561575 -0.009462294 -0.009692086 8 1 -0.007187521 0.011349894 0.003288581 9 6 -0.009330960 0.019643780 0.000003059 10 1 -0.006100261 -0.004243533 0.012983396 11 1 -0.006106981 -0.004245976 -0.012978422 12 1 0.013779750 0.004159514 -0.000004639 13 7 0.027444611 0.006009508 0.000000332 14 6 -0.031293736 0.030441190 0.000000927 15 1 -0.000166838 -0.012389999 -0.015164923 16 1 -0.000166137 -0.012395425 0.015159094 17 8 0.026208022 -0.012007517 -0.000000508 18 1 -0.007114911 -0.001612406 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.031293736 RMS 0.011635494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019206651 RMS 0.007352379 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.01295 Eigenvalues --- 0.04734 0.04897 0.04897 0.05433 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.06142 0.11248 0.13719 0.14443 0.14443 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22074 0.28519 0.28519 0.28519 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.53632933D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04417549 RMS(Int)= 0.00113950 Iteration 2 RMS(Cart)= 0.00105709 RMS(Int)= 0.00068394 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00068394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01310 0.00000 0.03378 0.03378 2.05579 R2 2.02201 0.01456 0.00000 0.03756 0.03756 2.05956 R3 2.02201 0.01418 0.00000 0.03658 0.03658 2.05858 R4 2.91018 -0.01425 0.00000 -0.04740 -0.04740 2.86278 R5 2.02201 0.01418 0.00000 0.03658 0.03658 2.05858 R6 2.02201 0.01456 0.00000 0.03756 0.03756 2.05957 R7 2.02201 0.01310 0.00000 0.03379 0.03379 2.05579 R8 2.91018 -0.01425 0.00000 -0.04741 -0.04741 2.86276 R9 2.02201 0.01463 0.00000 0.03775 0.03775 2.05976 R10 2.02201 0.01463 0.00000 0.03775 0.03775 2.05976 R11 2.02201 0.01378 0.00000 0.03555 0.03555 2.05755 R12 2.91018 -0.01702 0.00000 -0.05664 -0.05664 2.85353 R13 2.77790 0.01253 0.00000 0.03362 0.03362 2.81152 R14 2.02201 0.01828 0.00000 0.04715 0.04715 2.06916 R15 2.02201 0.01828 0.00000 0.04715 0.04715 2.06915 R16 2.70231 -0.01921 0.00000 -0.04516 -0.04516 2.65714 R17 1.81414 0.00711 0.00000 0.01248 0.01248 1.82662 A1 1.91063 0.00388 0.00000 0.02051 0.02014 1.93077 A2 1.91063 0.00473 0.00000 0.02949 0.02923 1.93986 A3 1.91063 -0.00446 0.00000 -0.02502 -0.02532 1.88531 A4 1.91063 0.00389 0.00000 0.02131 0.02098 1.93161 A5 1.91063 -0.00380 0.00000 -0.02294 -0.02327 1.88736 A6 1.91063 -0.00424 0.00000 -0.02336 -0.02364 1.88700 A7 1.91063 0.00389 0.00000 0.02130 0.02098 1.93161 A8 1.91063 0.00474 0.00000 0.02949 0.02922 1.93985 A9 1.91063 -0.00423 0.00000 -0.02333 -0.02361 1.88702 A10 1.91063 0.00389 0.00000 0.02056 0.02019 1.93082 A11 1.91063 -0.00381 0.00000 -0.02295 -0.02328 1.88735 A12 1.91063 -0.00447 0.00000 -0.02508 -0.02538 1.88525 A13 1.91063 0.00326 0.00000 0.02144 0.02136 1.93199 A14 1.91063 0.00360 0.00000 0.01907 0.01877 1.92940 A15 1.91063 -0.00282 0.00000 -0.01534 -0.01552 1.89511 A16 1.91063 0.00359 0.00000 0.01907 0.01876 1.92940 A17 1.91063 -0.00281 0.00000 -0.01534 -0.01552 1.89511 A18 1.91063 -0.00482 0.00000 -0.02890 -0.02919 1.88144 A19 1.91063 -0.00119 0.00000 -0.00589 -0.00592 1.90471 A20 1.91063 0.00046 0.00000 0.00080 0.00082 1.91145 A21 1.91063 0.00090 0.00000 0.00776 0.00776 1.91839 A22 1.91063 0.00046 0.00000 0.00081 0.00082 1.91146 A23 1.91063 0.00090 0.00000 0.00775 0.00775 1.91838 A24 1.91063 -0.00153 0.00000 -0.01123 -0.01122 1.89941 A25 1.91063 -0.00115 0.00000 -0.02702 -0.02633 1.88430 A26 1.91063 -0.00115 0.00000 -0.02703 -0.02634 1.88429 A27 1.91063 -0.01896 0.00000 -0.08312 -0.08319 1.82745 A28 1.91063 0.00048 0.00000 0.01668 0.01417 1.92480 A29 1.91063 0.01040 0.00000 0.06025 0.05773 1.96837 A30 1.91063 0.01040 0.00000 0.06024 0.05772 1.96835 A31 1.91114 -0.00293 0.00000 -0.01673 -0.01673 1.89441 D1 1.04526 0.00064 0.00000 0.01434 0.01430 1.05956 D2 3.13965 0.00076 0.00000 0.01222 0.01219 -3.13134 D3 -1.04914 -0.00028 0.00000 0.00371 0.00369 -1.04545 D4 3.13965 0.00033 0.00000 0.01010 0.01010 -3.13343 D5 -1.04914 0.00045 0.00000 0.00798 0.00799 -1.04114 D6 1.04526 -0.00059 0.00000 -0.00053 -0.00051 1.04475 D7 -1.04914 0.00017 0.00000 0.00785 0.00785 -1.04128 D8 1.04526 0.00029 0.00000 0.00572 0.00575 1.05100 D9 3.13965 -0.00075 0.00000 -0.00279 -0.00276 3.13689 D10 1.04682 -0.00017 0.00000 -0.00761 -0.00762 1.03921 D11 -1.04757 -0.00029 0.00000 -0.00548 -0.00550 -1.05308 D12 3.14122 0.00075 0.00000 0.00303 0.00301 -3.13896 D13 3.14122 -0.00033 0.00000 -0.00986 -0.00986 3.13136 D14 1.04682 -0.00045 0.00000 -0.00773 -0.00775 1.03908 D15 -1.04757 0.00059 0.00000 0.00079 0.00076 -1.04681 D16 -1.04757 -0.00064 0.00000 -0.01408 -0.01404 -1.06161 D17 3.14122 -0.00076 0.00000 -0.01196 -0.01193 3.12929 D18 1.04682 0.00029 0.00000 -0.00344 -0.00342 1.04341 D19 1.04694 0.00018 0.00000 -0.00065 -0.00058 1.04636 D20 3.14134 -0.00072 0.00000 -0.00687 -0.00682 3.13452 D21 -1.04745 -0.00027 0.00000 -0.00377 -0.00371 -1.05116 D22 3.14134 0.00072 0.00000 0.00683 0.00678 -3.13507 D23 -1.04745 -0.00018 0.00000 0.00061 0.00053 -1.04692 D24 1.04694 0.00027 0.00000 0.00371 0.00365 1.05059 D25 -1.04745 0.00045 0.00000 0.00309 0.00310 -1.04435 D26 1.04694 -0.00045 0.00000 -0.00313 -0.00315 1.04380 D27 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D28 3.14140 0.00023 0.00000 0.00746 0.00795 -3.13384 D29 -1.04739 -0.00059 0.00000 -0.00521 -0.00564 -1.05303 D30 1.04701 -0.00018 0.00000 0.00112 0.00114 1.04815 D31 1.04701 0.00059 0.00000 0.00518 0.00560 1.05261 D32 3.14140 -0.00024 0.00000 -0.00750 -0.00798 3.13342 D33 -1.04739 0.00018 0.00000 -0.00117 -0.00120 -1.04859 D34 -1.04739 0.00041 0.00000 0.00632 0.00678 -1.04061 D35 1.04701 -0.00041 0.00000 -0.00635 -0.00681 1.04020 D36 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 1.04720 0.00666 0.00000 0.04710 0.05009 1.09729 D39 -1.04719 -0.00666 0.00000 -0.04712 -0.05010 -1.09730 Item Value Threshold Converged? Maximum Force 0.019207 0.000015 NO RMS Force 0.007352 0.000010 NO Maximum Displacement 0.156342 0.000060 NO RMS Displacement 0.044402 0.000040 NO Predicted change in Energy=-8.177906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756774 1.140497 1.234327 2 1 0 -1.142916 2.157354 1.215084 3 1 0 -1.123403 0.607143 2.111221 4 1 0 0.332217 1.133096 1.207141 5 6 0 -0.756753 1.140475 -1.234328 6 1 0 0.332222 1.134948 -1.206070 7 1 0 -1.121610 0.605878 -2.111208 8 1 0 -1.144643 2.156688 -1.216124 9 6 0 -0.758187 -0.999642 0.000018 10 1 0 -1.125356 -1.498671 0.896794 11 1 0 -1.125802 -1.498858 -0.896469 12 1 0 0.330110 -0.966208 -0.000258 13 7 0 -1.263694 0.423256 -0.000002 14 6 0 -2.751366 0.404294 -0.000027 15 1 0 -3.082284 -0.126694 -0.898616 16 1 0 -3.082302 -0.127053 0.898340 17 8 0 -3.125599 1.759678 0.000251 18 1 0 -4.090783 1.812055 0.000252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087876 0.000000 3 H 1.089875 1.790697 0.000000 4 H 1.089355 1.795879 1.792433 0.000000 5 C 2.468655 2.680071 3.407576 2.673328 0.000000 6 H 2.672355 3.013856 3.660853 2.413212 1.089355 7 H 3.407569 3.670387 4.222429 3.661012 1.089877 8 H 2.681007 2.431209 3.670527 3.016798 1.087878 9 C 2.470570 3.404559 2.678118 2.682294 2.470570 10 H 2.686073 3.669895 2.430903 3.024406 3.412132 11 H 3.412136 4.222183 3.671709 3.671264 2.686341 12 H 2.672774 3.661079 3.007736 2.421755 2.672510 13 N 1.514916 2.120876 2.123855 2.123205 1.514910 14 C 2.458460 2.671483 2.673721 3.390707 2.458443 15 H 3.400473 3.666844 3.665358 4.204771 2.669554 16 H 2.669766 3.013313 2.418141 3.652707 3.400453 17 O 2.741836 2.359024 3.129428 3.715599 2.742086 18 H 3.617948 3.207018 3.835798 4.634705 3.618144 6 7 8 9 10 6 H 0.000000 7 H 1.792433 0.000000 8 H 1.795879 1.790730 0.000000 9 C 2.683304 2.677134 3.404522 0.000000 10 H 3.671855 3.671133 4.222137 1.089977 0.000000 11 H 3.026322 2.430129 3.669544 1.089976 1.793263 12 H 2.422570 3.005836 3.661380 1.088811 1.790698 13 N 2.123217 2.123847 2.120828 1.510026 2.125367 14 C 3.390709 2.674664 2.670456 2.437991 2.658849 15 H 3.653098 2.418943 3.011494 2.640267 2.989212 16 H 4.204778 3.665908 3.666190 2.640057 2.389765 17 O 3.715108 3.131371 2.358256 3.635724 3.927035 18 H 4.634292 3.837853 3.205945 4.360256 4.534143 11 12 13 14 15 11 H 0.000000 12 H 1.790695 0.000000 13 N 2.125368 2.114432 0.000000 14 C 2.658581 3.372502 1.487793 0.000000 15 H 2.389699 3.627156 2.101719 1.094950 0.000000 16 H 2.988491 3.627150 2.101712 1.094948 1.796956 17 O 3.927003 4.401407 2.291880 1.406100 2.090033 18 H 4.534023 5.221402 3.149793 1.943149 2.363002 16 17 18 16 H 0.000000 17 O 2.090022 0.000000 18 H 2.362992 0.966604 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 0.384768 -0.875143 -1.233740 2 1 0 -0.509528 -1.494269 -1.213987 3 1 0 0.384742 -0.228520 -2.111069 4 1 0 1.286315 -1.486003 -1.206239 5 6 0 0.385057 -0.873478 1.234915 6 1 0 1.285523 -1.485911 1.206973 7 1 0 0.387380 -0.225657 2.111359 8 1 0 -0.510319 -1.491108 1.217220 9 6 0 1.596247 0.890007 -0.000744 10 1 0 1.576328 1.508637 -0.897934 11 1 0 1.576254 1.510250 0.895328 12 1 0 2.474085 0.245872 -0.000127 13 7 0 0.373544 0.003908 0.000000 14 6 0 -0.841587 0.862386 -0.000424 15 1 0 -0.813340 1.488020 0.897741 16 1 0 -0.813340 1.487118 -0.899215 17 8 0 -1.917868 -0.042454 0.000018 18 1 0 -2.742874 0.461220 -0.000235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993637 2.7730330 2.7660630 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.0943301543 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= 4.53D-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= 0.707287 -0.706926 0.000295 0.000295 Ang= -89.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392225003 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001222734 -0.000159935 -0.001522484 2 1 0.000567976 -0.000354793 0.001280245 3 1 0.000701334 0.000544551 0.001011237 4 1 0.000041247 -0.000002217 0.000663060 5 6 -0.001221619 -0.000163359 0.001518365 6 1 0.000041914 -0.000007647 -0.000666415 7 1 0.000697107 0.000548438 -0.001010174 8 1 0.000576520 -0.000352179 -0.001276215 9 6 -0.001508457 0.003497115 0.000004287 10 1 0.000746200 -0.001190910 -0.000114189 11 1 0.000745147 -0.001191282 0.000114769 12 1 0.000363130 -0.001942024 -0.000001009 13 7 0.014231744 -0.003585598 -0.000000455 14 6 -0.011396372 0.014982017 0.000000028 15 1 0.000533740 -0.001674266 -0.000711694 16 1 0.000533966 -0.001675821 0.000710574 17 8 -0.003046713 -0.009996005 -0.000000153 18 1 -0.001384131 0.002723914 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.014982017 RMS 0.003687300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014702943 RMS 0.002268121 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= -7.39D-03 DEPred=-8.18D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2974D-01 Trust test= 9.04D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.01295 Eigenvalues --- 0.04759 0.04822 0.04935 0.05882 0.05957 Eigenvalues --- 0.05962 0.05974 0.05979 0.05982 0.06024 Eigenvalues --- 0.06464 0.10398 0.13292 0.14351 0.14528 Eigenvalues --- 0.15829 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16961 Eigenvalues --- 0.24193 0.28418 0.28519 0.28648 0.31411 Eigenvalues --- 0.37208 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40346 0.42341 0.55376 RFO step: Lambda=-1.62511260D-03 EMin= 2.29999975D-03 Quartic linear search produced a step of -0.04126. Iteration 1 RMS(Cart)= 0.02206249 RMS(Int)= 0.00023757 Iteration 2 RMS(Cart)= 0.00026270 RMS(Int)= 0.00011031 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05579 -0.00056 -0.00139 0.00359 0.00220 2.05798 R2 2.05956 0.00031 -0.00155 0.00637 0.00482 2.06439 R3 2.05858 0.00002 -0.00151 0.00549 0.00398 2.06256 R4 2.86278 0.00121 0.00196 -0.00302 -0.00106 2.86171 R5 2.05858 0.00002 -0.00151 0.00549 0.00398 2.06257 R6 2.05957 0.00031 -0.00155 0.00637 0.00482 2.06439 R7 2.05579 -0.00056 -0.00139 0.00359 0.00220 2.05799 R8 2.86276 0.00121 0.00196 -0.00301 -0.00105 2.86171 R9 2.05976 0.00020 -0.00156 0.00612 0.00456 2.06431 R10 2.05976 0.00020 -0.00156 0.00611 0.00456 2.06431 R11 2.05755 0.00030 -0.00147 0.00605 0.00459 2.06214 R12 2.85353 0.00090 0.00234 -0.00544 -0.00311 2.85043 R13 2.81152 0.01470 -0.00139 0.04424 0.04285 2.85437 R14 2.06916 0.00123 -0.00195 0.01016 0.00822 2.07737 R15 2.06915 0.00123 -0.00195 0.01016 0.00822 2.07737 R16 2.65714 -0.00583 0.00186 -0.02028 -0.01841 2.63873 R17 1.82662 0.00153 -0.00051 0.00448 0.00397 1.83058 A1 1.93077 -0.00133 -0.00083 -0.00368 -0.00453 1.92624 A2 1.93986 -0.00079 -0.00121 0.00078 -0.00042 1.93943 A3 1.88531 0.00167 0.00104 0.00715 0.00818 1.89350 A4 1.93161 -0.00113 -0.00087 -0.00590 -0.00674 1.92487 A5 1.88736 0.00148 0.00096 0.00472 0.00568 1.89304 A6 1.88700 0.00027 0.00098 -0.00257 -0.00158 1.88541 A7 1.93161 -0.00113 -0.00087 -0.00590 -0.00675 1.92486 A8 1.93985 -0.00079 -0.00121 0.00076 -0.00043 1.93942 A9 1.88702 0.00027 0.00097 -0.00257 -0.00158 1.88544 A10 1.93082 -0.00133 -0.00083 -0.00366 -0.00452 1.92630 A11 1.88735 0.00148 0.00096 0.00472 0.00568 1.89303 A12 1.88525 0.00167 0.00105 0.00715 0.00819 1.89344 A13 1.93199 -0.00132 -0.00088 -0.00453 -0.00543 1.92656 A14 1.92940 -0.00176 -0.00077 -0.00773 -0.00853 1.92087 A15 1.89511 0.00137 0.00064 0.00579 0.00640 1.90152 A16 1.92940 -0.00176 -0.00077 -0.00774 -0.00854 1.92086 A17 1.89511 0.00137 0.00064 0.00579 0.00640 1.90152 A18 1.88144 0.00233 0.00120 0.00933 0.01051 1.89195 A19 1.90471 0.00037 0.00024 0.00512 0.00535 1.91006 A20 1.91145 -0.00019 -0.00003 -0.00311 -0.00314 1.90831 A21 1.91839 0.00012 -0.00032 0.00395 0.00360 1.92199 A22 1.91146 -0.00019 -0.00003 -0.00310 -0.00313 1.90833 A23 1.91838 0.00012 -0.00032 0.00396 0.00361 1.92199 A24 1.89941 -0.00022 0.00046 -0.00690 -0.00643 1.89298 A25 1.88430 -0.00322 0.00109 -0.02132 -0.02056 1.86373 A26 1.88429 -0.00322 0.00109 -0.02132 -0.02057 1.86372 A27 1.82745 0.00937 0.00343 0.03183 0.03528 1.86273 A28 1.92480 0.00079 -0.00058 -0.00894 -0.00992 1.91488 A29 1.96837 -0.00177 -0.00238 0.00928 0.00717 1.97554 A30 1.96835 -0.00177 -0.00238 0.00927 0.00716 1.97551 A31 1.89441 0.00483 0.00069 0.02612 0.02681 1.92122 D1 1.05956 0.00023 -0.00059 0.01836 0.01777 1.07733 D2 -3.13134 0.00010 -0.00050 0.01581 0.01530 -3.11604 D3 -1.04545 -0.00021 -0.00015 0.00784 0.00768 -1.03777 D4 -3.13343 0.00042 -0.00042 0.02065 0.02025 -3.11318 D5 -1.04114 0.00029 -0.00033 0.01810 0.01778 -1.02336 D6 1.04475 -0.00003 0.00002 0.01013 0.01016 1.05490 D7 -1.04128 0.00007 -0.00032 0.01483 0.01450 -1.02678 D8 1.05100 -0.00006 -0.00024 0.01227 0.01203 1.06304 D9 3.13689 -0.00038 0.00011 0.00430 0.00441 3.14130 D10 1.03921 -0.00006 0.00031 -0.01373 -0.01341 1.02579 D11 -1.05308 0.00007 0.00023 -0.01117 -0.01094 -1.06401 D12 -3.13896 0.00038 -0.00012 -0.00321 -0.00333 3.14090 D13 3.13136 -0.00041 0.00041 -0.01956 -0.01917 3.11219 D14 1.03908 -0.00029 0.00032 -0.01700 -0.01669 1.02239 D15 -1.04681 0.00003 -0.00003 -0.00904 -0.00908 -1.05589 D16 -1.06161 -0.00023 0.00058 -0.01725 -0.01667 -1.07828 D17 3.12929 -0.00010 0.00049 -0.01469 -0.01420 3.11510 D18 1.04341 0.00022 0.00014 -0.00674 -0.00658 1.03682 D19 1.04636 -0.00011 0.00002 -0.00205 -0.00202 1.04435 D20 3.13452 0.00010 0.00028 0.00043 0.00071 3.13523 D21 -1.05116 -0.00001 0.00015 -0.00080 -0.00064 -1.05180 D22 -3.13507 -0.00010 -0.00028 -0.00072 -0.00099 -3.13606 D23 -1.04692 0.00011 -0.00002 0.00176 0.00174 -1.04518 D24 1.05059 0.00001 -0.00015 0.00053 0.00038 1.05097 D25 -1.04435 -0.00011 -0.00013 -0.00138 -0.00151 -1.04586 D26 1.04380 0.00011 0.00013 0.00109 0.00122 1.04502 D27 3.14131 0.00000 0.00000 -0.00013 -0.00013 3.14117 D28 -3.13384 0.00161 -0.00033 0.02267 0.02211 -3.11172 D29 -1.05303 -0.00101 0.00023 -0.01152 -0.01104 -1.06407 D30 1.04815 0.00030 -0.00005 0.00557 0.00553 1.05368 D31 1.05261 0.00101 -0.00023 0.01136 0.01089 1.06350 D32 3.13342 -0.00161 0.00033 -0.02283 -0.02226 3.11116 D33 -1.04859 -0.00030 0.00005 -0.00574 -0.00569 -1.05428 D34 -1.04061 0.00131 -0.00028 0.01701 0.01649 -1.02412 D35 1.04020 -0.00131 0.00028 -0.01718 -0.01666 1.02354 D36 3.14137 0.00000 0.00000 -0.00009 -0.00009 3.14128 D37 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D38 1.09729 -0.00091 -0.00207 0.00151 -0.00086 1.09643 D39 -1.09730 0.00091 0.00207 -0.00154 0.00082 -1.09647 Item Value Threshold Converged? Maximum Force 0.014703 0.000015 NO RMS Force 0.002268 0.000010 NO Maximum Displacement 0.109789 0.000060 NO RMS Displacement 0.021959 0.000040 NO Predicted change in Energy=-8.320395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742268 1.141604 1.236213 2 1 0 -1.125809 2.160867 1.235518 3 1 0 -1.098227 0.602060 2.116884 4 1 0 0.348605 1.131841 1.201726 5 6 0 -0.742130 1.141512 -1.236215 6 1 0 0.348733 1.132654 -1.201123 7 1 0 -1.097153 0.601318 -2.116867 8 1 0 -1.126491 2.160470 -1.236084 9 6 0 -0.765559 -0.992115 0.000087 10 1 0 -1.134702 -1.494295 0.897228 11 1 0 -1.135302 -1.494619 -0.896623 12 1 0 0.325620 -0.980766 -0.000284 13 7 0 -1.256557 0.434116 -0.000005 14 6 0 -2.766959 0.419961 -0.000090 15 1 0 -3.079207 -0.130157 -0.899161 16 1 0 -3.079290 -0.130602 0.898679 17 8 0 -3.181347 1.753413 0.000242 18 1 0 -4.148881 1.800975 0.000198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089037 0.000000 3 H 1.092427 1.790935 0.000000 4 H 1.091462 1.798315 1.792067 0.000000 5 C 2.472428 2.701067 3.414834 2.670834 0.000000 6 H 2.670388 3.027989 3.658469 2.402849 1.091463 7 H 3.414820 3.697500 4.233751 3.658515 1.092428 8 H 2.701475 2.471602 3.697544 3.029340 1.089040 9 C 2.466030 3.405491 2.670747 2.682627 2.466041 10 H 2.686425 3.670795 2.425612 3.031420 3.413674 11 H 3.413669 4.231867 3.671330 3.674689 2.686837 12 H 2.678389 3.674741 3.002512 2.430733 2.677999 13 N 1.514354 2.127272 2.129435 2.123093 1.514352 14 C 2.479634 2.692741 2.701741 3.414363 2.479633 15 H 3.411522 3.690720 3.681977 4.213818 2.681917 16 H 2.682183 3.029914 2.438325 3.665523 3.411505 17 O 2.801970 2.432521 3.185149 3.780275 2.802326 18 H 3.683410 3.285498 3.901826 4.703062 3.683689 6 7 8 9 10 6 H 0.000000 7 H 1.792063 0.000000 8 H 1.798309 1.790976 0.000000 9 C 2.683132 2.670296 3.405464 0.000000 10 H 3.674849 3.671209 4.231831 1.092388 0.000000 11 H 3.032761 2.425573 3.670829 1.092387 1.793851 12 H 2.430862 3.001199 3.674669 1.091238 1.789352 13 N 2.123110 2.129430 2.127230 1.508381 2.130409 14 C 3.414374 2.702201 2.692246 2.449400 2.670921 15 H 3.665603 2.438525 3.028793 2.627658 2.978085 16 H 4.213825 3.682131 3.690480 2.627360 2.375096 17 O 3.780222 3.186430 2.432412 3.657042 3.942201 18 H 4.703016 3.903099 3.285189 4.387279 4.555079 11 12 13 14 15 11 H 0.000000 12 H 1.789347 0.000000 13 N 2.130409 2.122540 0.000000 14 C 2.670523 3.395009 1.510469 0.000000 15 H 2.374981 3.622757 2.109251 1.099299 0.000000 16 H 2.977036 3.622751 2.109240 1.099297 1.797839 17 O 3.942129 4.446859 2.333530 1.396356 2.089783 18 H 4.554875 5.268704 3.199038 1.953691 2.383762 16 17 18 16 H 0.000000 17 O 2.089764 0.000000 18 H 2.383754 0.968703 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 0.427631 -0.873105 -1.236045 2 1 0 -0.447986 -1.520637 -1.235136 3 1 0 0.421690 -0.226919 -2.116843 4 1 0 1.348901 -1.457364 -1.201534 5 6 0 0.428042 -0.872616 1.236384 6 1 0 1.348805 -1.457643 1.201315 7 1 0 0.423414 -0.226046 2.116908 8 1 0 -0.448098 -1.519445 1.236466 9 6 0 1.567040 0.931390 -0.000387 10 1 0 1.529735 1.553360 -0.897647 11 1 0 1.529585 1.554311 0.896204 12 1 0 2.477098 0.329231 0.000013 13 7 0 0.380168 0.000505 0.000006 14 6 0 -0.880371 0.832704 0.000051 15 1 0 -0.843691 1.464379 0.898994 16 1 0 -0.843696 1.464443 -0.898845 17 8 0 -1.952527 -0.061887 0.000002 18 1 0 -2.790760 0.423654 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720685 2.7231320 2.7137683 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 285.6593958789 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= 0.999920 -0.000239 -0.000011 -0.012639 Ang= -1.45 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393017243 A.U. after 11 cycles NFock= 11 Conv=0.93D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948700 -0.000114862 -0.000211227 2 1 0.000413052 -0.000746408 0.000275191 3 1 0.000656843 0.000951341 -0.000812324 4 1 -0.001268506 0.000456270 0.000577819 5 6 -0.000949862 -0.000115402 0.000213945 6 1 -0.001268880 0.000453122 -0.000579206 7 1 0.000653184 0.000955755 0.000812089 8 1 0.000415573 -0.000745023 -0.000277030 9 6 -0.001149973 -0.000334256 0.000002236 10 1 0.000756243 0.000150059 -0.001224629 11 1 0.000757607 0.000150347 0.001221841 12 1 -0.001140301 -0.000445419 0.000000930 13 7 0.004766052 -0.000124514 0.000001755 14 6 -0.007589921 0.003883320 0.000002555 15 1 0.000925845 0.000296341 0.000993862 16 1 0.000925541 0.000294968 -0.000993253 17 8 0.002842782 -0.004872200 -0.000004028 18 1 0.001203423 -0.000093442 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.007589921 RMS 0.001674974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005943030 RMS 0.001017710 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.92D-04 DEPred=-8.32D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2234D-01 Trust test= 9.52D-01 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00766 0.01295 Eigenvalues --- 0.04685 0.04918 0.04998 0.05803 0.05824 Eigenvalues --- 0.05883 0.05902 0.05903 0.05951 0.05970 Eigenvalues --- 0.06625 0.09312 0.13437 0.14344 0.14550 Eigenvalues --- 0.15647 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16439 Eigenvalues --- 0.25135 0.27530 0.28519 0.28554 0.32703 Eigenvalues --- 0.37209 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37267 Eigenvalues --- 0.41018 0.45417 0.56040 RFO step: Lambda=-3.98500604D-04 EMin= 2.28812205D-03 Quartic linear search produced a step of -0.01821. Iteration 1 RMS(Cart)= 0.01283281 RMS(Int)= 0.00011125 Iteration 2 RMS(Cart)= 0.00011513 RMS(Int)= 0.00003125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 -0.00084 -0.00004 -0.00100 -0.00104 2.05694 R2 2.06439 -0.00134 -0.00009 -0.00151 -0.00160 2.06279 R3 2.06256 -0.00129 -0.00007 -0.00164 -0.00171 2.06086 R4 2.86171 -0.00027 0.00002 -0.00211 -0.00209 2.85962 R5 2.06257 -0.00129 -0.00007 -0.00164 -0.00171 2.06086 R6 2.06439 -0.00134 -0.00009 -0.00151 -0.00160 2.06279 R7 2.05799 -0.00084 -0.00004 -0.00100 -0.00104 2.05695 R8 2.86171 -0.00027 0.00002 -0.00211 -0.00209 2.85962 R9 2.06431 -0.00133 -0.00008 -0.00156 -0.00164 2.06267 R10 2.06431 -0.00133 -0.00008 -0.00156 -0.00164 2.06267 R11 2.06214 -0.00114 -0.00008 -0.00110 -0.00118 2.06096 R12 2.85043 0.00020 0.00006 -0.00121 -0.00115 2.84927 R13 2.85437 0.00170 -0.00078 0.01733 0.01654 2.87092 R14 2.07737 -0.00122 -0.00015 -0.00008 -0.00023 2.07715 R15 2.07737 -0.00122 -0.00015 -0.00008 -0.00022 2.07715 R16 2.63873 -0.00594 0.00034 -0.02033 -0.02000 2.61873 R17 1.83058 -0.00121 -0.00007 -0.00081 -0.00088 1.82970 A1 1.92624 -0.00039 0.00008 -0.00403 -0.00396 1.92229 A2 1.93943 -0.00053 0.00001 -0.00308 -0.00309 1.93635 A3 1.89350 0.00017 -0.00015 0.00247 0.00231 1.89581 A4 1.92487 -0.00055 0.00012 -0.00405 -0.00394 1.92093 A5 1.89304 0.00048 -0.00010 0.00423 0.00412 1.89715 A6 1.88541 0.00090 0.00003 0.00499 0.00501 1.89042 A7 1.92486 -0.00055 0.00012 -0.00405 -0.00394 1.92092 A8 1.93942 -0.00054 0.00001 -0.00309 -0.00309 1.93633 A9 1.88544 0.00090 0.00003 0.00499 0.00500 1.89044 A10 1.92630 -0.00040 0.00008 -0.00405 -0.00398 1.92233 A11 1.89303 0.00048 -0.00010 0.00423 0.00412 1.89715 A12 1.89344 0.00017 -0.00015 0.00249 0.00234 1.89578 A13 1.92656 -0.00056 0.00010 -0.00398 -0.00390 1.92266 A14 1.92087 -0.00053 0.00016 -0.00564 -0.00549 1.91538 A15 1.90152 0.00064 -0.00012 0.00561 0.00548 1.90699 A16 1.92086 -0.00053 0.00016 -0.00564 -0.00549 1.91537 A17 1.90152 0.00064 -0.00012 0.00560 0.00547 1.90699 A18 1.89195 0.00038 -0.00019 0.00445 0.00425 1.89620 A19 1.91006 0.00015 -0.00010 0.00220 0.00198 1.91204 A20 1.90831 0.00038 0.00006 0.00819 0.00821 1.91653 A21 1.92199 -0.00054 -0.00007 -0.00896 -0.00904 1.91295 A22 1.90833 0.00038 0.00006 0.00819 0.00822 1.91655 A23 1.92199 -0.00054 -0.00007 -0.00899 -0.00906 1.91293 A24 1.89298 0.00018 0.00012 -0.00041 -0.00024 1.89274 A25 1.86373 0.00046 0.00037 -0.00772 -0.00732 1.85641 A26 1.86372 0.00046 0.00037 -0.00769 -0.00730 1.85642 A27 1.86273 -0.00400 -0.00064 -0.01104 -0.01167 1.85106 A28 1.91488 -0.00018 0.00018 0.00113 0.00120 1.91608 A29 1.97554 0.00151 -0.00013 0.01123 0.01101 1.98655 A30 1.97551 0.00151 -0.00013 0.01127 0.01105 1.98656 A31 1.92122 -0.00006 -0.00049 0.00681 0.00632 1.92753 D1 1.07733 -0.00051 -0.00032 0.00542 0.00509 1.08242 D2 -3.11604 0.00028 -0.00028 0.02173 0.02146 -3.09458 D3 -1.03777 0.00041 -0.00014 0.02083 0.02069 -1.01709 D4 -3.11318 -0.00060 -0.00037 0.00443 0.00406 -3.10912 D5 -1.02336 0.00018 -0.00032 0.02074 0.02043 -1.00293 D6 1.05490 0.00031 -0.00018 0.01985 0.01965 1.07456 D7 -1.02678 -0.00048 -0.00026 0.00481 0.00454 -1.02224 D8 1.06304 0.00031 -0.00022 0.02112 0.02091 1.08395 D9 3.14130 0.00043 -0.00008 0.02022 0.02014 -3.12175 D10 1.02579 0.00048 0.00024 -0.00410 -0.00385 1.02194 D11 -1.06401 -0.00030 0.00020 -0.02041 -0.02022 -1.08423 D12 3.14090 -0.00043 0.00006 -0.01950 -0.01944 3.12146 D13 3.11219 0.00060 0.00035 -0.00373 -0.00337 3.10882 D14 1.02239 -0.00018 0.00030 -0.02003 -0.01974 1.00265 D15 -1.05589 -0.00031 0.00017 -0.01913 -0.01895 -1.07484 D16 -1.07828 0.00051 0.00030 -0.00472 -0.00441 -1.08269 D17 3.11510 -0.00028 0.00026 -0.02102 -0.02078 3.09432 D18 1.03682 -0.00040 0.00012 -0.02012 -0.01999 1.01683 D19 1.04435 -0.00036 0.00004 -0.00711 -0.00709 1.03726 D20 3.13523 0.00028 -0.00001 0.00549 0.00549 3.14072 D21 -1.05180 -0.00004 0.00001 -0.00082 -0.00081 -1.05261 D22 -3.13606 -0.00028 0.00002 -0.00522 -0.00521 -3.14128 D23 -1.04518 0.00037 -0.00003 0.00738 0.00737 -1.03781 D24 1.05097 0.00004 -0.00001 0.00107 0.00107 1.05204 D25 -1.04586 -0.00032 0.00003 -0.00617 -0.00615 -1.05202 D26 1.04502 0.00032 -0.00002 0.00643 0.00643 1.05144 D27 3.14117 0.00000 0.00000 0.00012 0.00012 3.14130 D28 -3.11172 -0.00038 -0.00040 -0.00120 -0.00157 -3.11330 D29 -1.06407 -0.00013 0.00020 -0.00753 -0.00732 -1.07139 D30 1.05368 -0.00025 -0.00010 -0.00433 -0.00441 1.04926 D31 1.06350 0.00013 -0.00020 0.00763 0.00742 1.07092 D32 3.11116 0.00038 0.00041 0.00130 0.00168 3.11283 D33 -1.05428 0.00026 0.00010 0.00450 0.00458 -1.04970 D34 -1.02412 -0.00012 -0.00030 0.00322 0.00293 -1.02119 D35 1.02354 0.00012 0.00030 -0.00311 -0.00282 1.02072 D36 3.14128 0.00000 0.00000 0.00009 0.00009 3.14137 D37 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D38 1.09643 0.00114 0.00002 0.01014 0.01027 1.10671 D39 -1.09647 -0.00113 -0.00002 -0.01018 -0.01031 -1.10679 Item Value Threshold Converged? Maximum Force 0.005943 0.000015 NO RMS Force 0.001018 0.000010 NO Maximum Displacement 0.043137 0.000060 NO RMS Displacement 0.012816 0.000040 NO Predicted change in Energy=-2.023079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747031 1.142152 1.236185 2 1 0 -1.146449 2.154694 1.240914 3 1 0 -1.090712 0.598443 2.118121 4 1 0 0.343018 1.153215 1.204780 5 6 0 -0.746904 1.142043 -1.236165 6 1 0 0.343135 1.153389 -1.204514 7 1 0 -1.090238 0.598085 -2.118082 8 1 0 -1.146561 2.154493 -1.241136 9 6 0 -0.766903 -0.998280 0.000120 10 1 0 -1.134653 -1.503151 0.895262 11 1 0 -1.135025 -1.503405 -0.894727 12 1 0 0.323708 -0.996601 -0.000113 13 7 0 -1.251118 0.429623 0.000016 14 6 0 -2.770323 0.422027 -0.000081 15 1 0 -3.077200 -0.130456 -0.899404 16 1 0 -3.077323 -0.130787 0.898996 17 8 0 -3.160289 1.751800 0.000123 18 1 0 -4.126054 1.820950 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088485 0.000000 3 H 1.091580 1.787321 0.000000 4 H 1.090558 1.795210 1.788169 0.000000 5 C 2.472350 2.705739 3.415397 2.673250 0.000000 6 H 2.673125 3.033413 3.661118 2.409293 1.090558 7 H 3.415393 3.702574 4.236204 3.661121 1.091580 8 H 2.705842 2.482050 3.702570 3.033794 1.088489 9 C 2.471780 3.409527 2.672135 2.704083 2.471797 10 H 2.695201 3.674160 2.431875 3.055421 3.419120 11 H 3.419107 4.235893 3.673824 3.694614 2.695480 12 H 2.692430 3.692177 3.005274 2.464518 2.692179 13 N 1.513246 2.127594 2.130869 2.125162 1.513247 14 C 2.478032 2.679398 2.709058 3.417487 2.478013 15 H 3.407338 3.678406 3.685497 4.215838 2.676367 16 H 2.676626 3.011413 2.442266 3.666183 3.407324 17 O 2.779088 2.399465 3.177939 3.752687 2.779323 18 H 3.661508 3.244877 3.897965 4.676526 3.661658 6 7 8 9 10 6 H 0.000000 7 H 1.788164 0.000000 8 H 1.795201 1.787349 0.000000 9 C 2.704257 2.672023 3.409521 0.000000 10 H 3.694607 3.673882 4.235883 1.091519 0.000000 11 H 3.056057 2.432049 3.674283 1.091520 1.789989 12 H 2.464430 3.004673 3.692049 1.090612 1.784686 13 N 2.125176 2.130868 2.127573 1.507770 2.133225 14 C 3.417480 2.709171 2.679227 2.455802 2.680180 15 H 3.666067 2.442123 3.010837 2.626734 2.979699 16 H 4.215851 3.685447 3.678385 2.626511 2.378521 17 O 3.752762 3.178516 2.399580 3.645714 3.936900 18 H 4.676560 3.898457 3.244860 4.385424 4.560654 11 12 13 14 15 11 H 0.000000 12 H 1.784680 0.000000 13 N 2.133223 2.124663 0.000000 14 C 2.679903 3.403753 1.519224 0.000000 15 H 2.378457 3.622859 2.111213 1.099178 0.000000 16 H 2.978934 3.622850 2.111220 1.099178 1.798400 17 O 3.936853 4.437560 2.322301 1.385774 2.087808 18 H 4.560502 5.266780 3.193907 1.948074 2.391037 16 17 18 16 H 0.000000 17 O 2.087820 0.000000 18 H 2.391078 0.968238 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 0.411236 -0.875418 -1.235969 2 1 0 -0.481133 -1.498681 -1.240529 3 1 0 0.425163 -0.232546 -2.118051 4 1 0 1.313676 -1.486911 -1.204453 5 6 0 0.411479 -0.874837 1.236381 6 1 0 1.313754 -1.486575 1.204840 7 1 0 0.425889 -0.231550 2.118152 8 1 0 -0.481037 -1.497890 1.241521 9 6 0 1.577352 0.919885 -0.000347 10 1 0 1.549759 1.543681 -0.895629 11 1 0 1.549646 1.544504 0.894360 12 1 0 2.485445 0.315896 -0.000005 13 7 0 0.384809 -0.002727 0.000004 14 6 0 -0.877246 0.843002 -0.000051 15 1 0 -0.827739 1.473255 0.899127 16 1 0 -0.827715 1.473192 -0.899273 17 8 0 -1.937013 -0.049894 -0.000020 18 1 0 -2.780182 0.426079 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678129 2.7371176 2.7274334 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 285.9728535189 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= 0.999988 0.000017 0.000026 0.004877 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393201088 A.U. after 11 cycles NFock= 11 Conv=0.75D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187678 -0.000200125 0.000347640 2 1 0.000317801 -0.000491268 -0.000223374 3 1 0.000167604 0.000216612 -0.000650584 4 1 -0.000545177 0.000094008 0.000073812 5 6 0.000187920 -0.000198746 -0.000344464 6 1 -0.000545103 0.000093127 -0.000073329 7 1 0.000166275 0.000218291 0.000650123 8 1 0.000317374 -0.000492361 0.000221007 9 6 0.000193830 -0.000246507 -0.000001588 10 1 0.000107422 0.000565190 -0.000482436 11 1 0.000108529 0.000565424 0.000481204 12 1 -0.000508802 0.000227600 0.000000966 13 7 0.000850224 -0.000421352 0.000000512 14 6 -0.000537764 -0.001589042 -0.000000904 15 1 0.000100313 0.000565808 0.000794367 16 1 0.000100461 0.000568547 -0.000792421 17 8 -0.001408010 0.000463164 -0.000000301 18 1 0.000739425 0.000061632 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589042 RMS 0.000485212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084668 RMS 0.000350260 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-04 DEPred=-2.02D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5982D-01 Trust test= 9.09D-01 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00240 0.00766 0.01295 Eigenvalues --- 0.04709 0.05007 0.05100 0.05743 0.05836 Eigenvalues --- 0.05870 0.05879 0.05904 0.05917 0.05921 Eigenvalues --- 0.06635 0.09357 0.13366 0.14355 0.14543 Eigenvalues --- 0.15364 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.16161 0.17047 Eigenvalues --- 0.22660 0.28100 0.28519 0.29096 0.34044 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.37344 Eigenvalues --- 0.38740 0.46826 0.55804 RFO step: Lambda=-3.25958955D-05 EMin= 2.29998122D-03 Quartic linear search produced a step of -0.07674. Iteration 1 RMS(Cart)= 0.00469647 RMS(Int)= 0.00001622 Iteration 2 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 -0.00057 0.00008 -0.00150 -0.00142 2.05552 R2 2.06279 -0.00069 0.00012 -0.00188 -0.00175 2.06103 R3 2.06086 -0.00055 0.00013 -0.00154 -0.00141 2.05944 R4 2.85962 -0.00051 0.00016 -0.00202 -0.00186 2.85777 R5 2.06086 -0.00055 0.00013 -0.00154 -0.00141 2.05944 R6 2.06279 -0.00069 0.00012 -0.00188 -0.00175 2.06103 R7 2.05695 -0.00058 0.00008 -0.00150 -0.00142 2.05552 R8 2.85962 -0.00051 0.00016 -0.00202 -0.00186 2.85776 R9 2.06267 -0.00069 0.00013 -0.00190 -0.00177 2.06090 R10 2.06267 -0.00069 0.00013 -0.00189 -0.00177 2.06091 R11 2.06096 -0.00051 0.00009 -0.00138 -0.00129 2.05967 R12 2.84927 -0.00108 0.00009 -0.00372 -0.00363 2.84564 R13 2.87092 0.00101 -0.00127 0.00450 0.00323 2.87415 R14 2.07715 -0.00096 0.00002 -0.00237 -0.00235 2.07479 R15 2.07715 -0.00096 0.00002 -0.00237 -0.00235 2.07479 R16 2.61873 0.00069 0.00153 -0.00123 0.00030 2.61903 R17 1.82970 -0.00073 0.00007 -0.00135 -0.00128 1.82842 A1 1.92229 0.00022 0.00030 0.00099 0.00129 1.92358 A2 1.93635 -0.00006 0.00024 -0.00114 -0.00091 1.93544 A3 1.89581 -0.00019 -0.00018 -0.00106 -0.00124 1.89457 A4 1.92093 0.00004 0.00030 0.00006 0.00036 1.92129 A5 1.89715 -0.00021 -0.00032 -0.00051 -0.00083 1.89632 A6 1.89042 0.00020 -0.00038 0.00168 0.00130 1.89172 A7 1.92092 0.00004 0.00030 0.00006 0.00037 1.92129 A8 1.93633 -0.00006 0.00024 -0.00114 -0.00090 1.93543 A9 1.89044 0.00019 -0.00038 0.00167 0.00129 1.89173 A10 1.92233 0.00022 0.00031 0.00096 0.00127 1.92360 A11 1.89715 -0.00021 -0.00032 -0.00051 -0.00083 1.89633 A12 1.89578 -0.00019 -0.00018 -0.00105 -0.00122 1.89455 A13 1.92266 0.00031 0.00030 0.00123 0.00153 1.92419 A14 1.91538 0.00026 0.00042 0.00088 0.00131 1.91668 A15 1.90699 -0.00031 -0.00042 -0.00113 -0.00155 1.90544 A16 1.91537 0.00026 0.00042 0.00089 0.00131 1.91667 A17 1.90699 -0.00031 -0.00042 -0.00113 -0.00155 1.90544 A18 1.89620 -0.00021 -0.00033 -0.00078 -0.00111 1.89509 A19 1.91204 0.00000 -0.00015 0.00003 -0.00011 1.91193 A20 1.91653 -0.00008 -0.00063 -0.00015 -0.00078 1.91574 A21 1.91295 0.00006 0.00069 -0.00002 0.00067 1.91362 A22 1.91655 -0.00008 -0.00063 -0.00016 -0.00079 1.91575 A23 1.91293 0.00006 0.00070 -0.00003 0.00067 1.91360 A24 1.89274 0.00003 0.00002 0.00034 0.00035 1.89309 A25 1.85641 0.00000 0.00056 -0.00015 0.00041 1.85682 A26 1.85642 0.00000 0.00056 -0.00015 0.00041 1.85683 A27 1.85106 0.00064 0.00090 0.00049 0.00138 1.85244 A28 1.91608 0.00000 -0.00009 -0.00033 -0.00041 1.91567 A29 1.98655 -0.00028 -0.00084 0.00007 -0.00076 1.98578 A30 1.98656 -0.00028 -0.00085 0.00008 -0.00077 1.98580 A31 1.92753 0.00021 -0.00048 0.00172 0.00124 1.92877 D1 1.08242 0.00003 -0.00039 -0.00748 -0.00787 1.07456 D2 -3.09458 -0.00012 -0.00165 -0.00775 -0.00940 -3.10398 D3 -1.01709 -0.00009 -0.00159 -0.00745 -0.00904 -1.02612 D4 -3.10912 0.00006 -0.00031 -0.00721 -0.00752 -3.11664 D5 -1.00293 -0.00008 -0.00157 -0.00748 -0.00905 -1.01199 D6 1.07456 -0.00006 -0.00151 -0.00718 -0.00869 1.06587 D7 -1.02224 0.00010 -0.00035 -0.00646 -0.00681 -1.02905 D8 1.08395 -0.00004 -0.00160 -0.00674 -0.00834 1.07560 D9 -3.12175 -0.00002 -0.00155 -0.00643 -0.00798 -3.12973 D10 1.02194 -0.00010 0.00030 0.00661 0.00690 1.02884 D11 -1.08423 0.00004 0.00155 0.00688 0.00843 -1.07580 D12 3.12146 0.00002 0.00149 0.00658 0.00807 3.12953 D13 3.10882 -0.00006 0.00026 0.00735 0.00761 3.11643 D14 1.00265 0.00009 0.00151 0.00762 0.00914 1.01179 D15 -1.07484 0.00006 0.00145 0.00733 0.00878 -1.06606 D16 -1.08269 -0.00003 0.00034 0.00761 0.00794 -1.07475 D17 3.09432 0.00011 0.00159 0.00788 0.00947 3.10379 D18 1.01683 0.00009 0.00153 0.00758 0.00911 1.02594 D19 1.03726 0.00005 0.00054 0.00023 0.00077 1.03803 D20 3.14072 -0.00004 -0.00042 0.00007 -0.00035 3.14037 D21 -1.05261 0.00001 0.00006 0.00014 0.00021 -1.05241 D22 -3.14128 0.00004 0.00040 0.00034 0.00074 -3.14053 D23 -1.03781 -0.00005 -0.00057 0.00019 -0.00038 -1.03820 D24 1.05204 -0.00001 -0.00008 0.00026 0.00018 1.05222 D25 -1.05202 0.00005 0.00047 0.00029 0.00076 -1.05126 D26 1.05144 -0.00005 -0.00049 0.00013 -0.00037 1.05108 D27 3.14130 0.00000 -0.00001 0.00020 0.00019 3.14149 D28 -3.11330 0.00004 0.00012 0.00037 0.00049 -3.11281 D29 -1.07139 0.00004 0.00056 -0.00015 0.00041 -1.07098 D30 1.04926 0.00004 0.00034 0.00011 0.00045 1.04971 D31 1.07092 -0.00004 -0.00057 0.00036 -0.00021 1.07072 D32 3.11283 -0.00004 -0.00013 -0.00016 -0.00029 3.11255 D33 -1.04970 -0.00004 -0.00035 0.00010 -0.00025 -1.04995 D34 -1.02119 0.00000 -0.00022 0.00037 0.00015 -1.02104 D35 1.02072 0.00000 0.00022 -0.00015 0.00007 1.02079 D36 3.14137 0.00000 -0.00001 0.00011 0.00011 3.14148 D37 3.14154 0.00000 0.00000 -0.00002 -0.00001 3.14153 D38 1.10671 -0.00025 -0.00079 -0.00018 -0.00098 1.10573 D39 -1.10679 0.00025 0.00079 0.00015 0.00095 -1.10584 Item Value Threshold Converged? Maximum Force 0.001085 0.000015 NO RMS Force 0.000350 0.000010 NO Maximum Displacement 0.013950 0.000060 NO RMS Displacement 0.004696 0.000040 NO Predicted change in Energy=-1.768300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746346 1.141337 1.235338 2 1 0 -1.139094 2.155690 1.234759 3 1 0 -1.096833 0.602044 2.116159 4 1 0 0.343126 1.146392 1.208604 5 6 0 -0.746263 1.141238 -1.235310 6 1 0 0.343204 1.146490 -1.208408 7 1 0 -1.096515 0.601758 -2.116108 8 1 0 -1.139179 2.155529 -1.234922 9 6 0 -0.765350 -0.996058 0.000107 10 1 0 -1.133156 -1.499548 0.894862 11 1 0 -1.133233 -1.499676 -0.894547 12 1 0 0.324570 -0.991956 0.000055 13 7 0 -1.250540 0.429485 0.000025 14 6 0 -2.771447 0.420716 -0.000046 15 1 0 -3.077998 -0.131436 -0.898162 16 1 0 -3.078092 -0.131593 0.897942 17 8 0 -3.164313 1.749801 0.000037 18 1 0 -4.129465 1.818022 -0.000061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087733 0.000000 3 H 1.090652 1.786747 0.000000 4 H 1.089811 1.793416 1.787024 0.000000 5 C 2.470648 2.699013 3.412619 2.675725 0.000000 6 H 2.675639 3.030637 3.663724 2.417012 1.089811 7 H 3.412617 3.693891 4.232267 3.663728 1.090652 8 H 2.699091 2.469681 3.693894 3.030908 1.087736 9 C 2.468727 3.405520 2.672356 2.698013 2.468736 10 H 2.690691 3.671012 2.430962 3.046119 3.414831 11 H 3.414826 4.230328 3.671907 3.688435 2.690779 12 H 2.687698 3.684356 3.006513 2.456311 2.687624 13 N 1.512264 2.125270 2.128714 2.124709 1.512263 14 C 2.479214 2.683180 2.704724 3.418772 2.479194 15 H 3.407107 3.679626 3.680915 4.216087 2.677753 16 H 2.677914 3.017419 2.438782 3.665308 3.407094 17 O 2.782582 2.406407 3.173293 3.758572 2.782696 18 H 3.664643 3.252863 3.892794 4.681455 3.664687 6 7 8 9 10 6 H 0.000000 7 H 1.787021 0.000000 8 H 1.793411 1.786761 0.000000 9 C 2.698132 2.672275 3.405517 0.000000 10 H 3.688483 3.671890 4.230320 1.090582 0.000000 11 H 3.046403 2.430964 3.671024 1.090584 1.789409 12 H 2.456355 3.006252 3.684344 1.089928 1.784180 13 N 2.124718 2.128714 2.125259 1.505849 2.129714 14 C 3.418763 2.704791 2.683057 2.455947 2.678110 15 H 3.665238 2.438697 3.017058 2.627318 2.978099 16 H 4.216097 3.680889 3.679595 2.627200 2.377832 17 O 3.758590 3.173620 2.406430 3.646199 3.935045 18 H 4.681434 3.893037 3.252783 4.385922 4.559059 11 12 13 14 15 11 H 0.000000 12 H 1.784175 0.000000 13 N 2.129714 2.121665 0.000000 14 C 2.678018 3.403082 1.520933 0.000000 15 H 2.377857 3.622811 2.112102 1.097933 0.000000 16 H 2.977775 3.622780 2.112110 1.097933 1.796103 17 O 3.935056 4.437289 2.325030 1.385933 2.086448 18 H 4.559016 5.266346 3.196286 1.948506 2.390094 16 17 18 16 H 0.000000 17 O 2.086459 0.000000 18 H 2.390145 0.967560 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 0.415633 -0.874168 -1.235025 2 1 0 -0.469823 -1.505937 -1.234246 3 1 0 0.419079 -0.231288 -2.116057 4 1 0 1.323168 -1.476947 -1.208086 5 6 0 0.415738 -0.873322 1.235622 6 1 0 1.323162 -1.476279 1.208926 7 1 0 0.419471 -0.229837 2.116210 8 1 0 -0.469824 -1.504946 1.235435 9 6 0 1.574045 0.922588 -0.000374 10 1 0 1.543350 1.545064 -0.895334 11 1 0 1.543343 1.545799 0.894075 12 1 0 2.482479 0.320350 -0.000118 13 7 0 0.385439 -0.001964 0.000002 14 6 0 -0.880545 0.840960 -0.000213 15 1 0 -0.833336 1.471029 0.897696 16 1 0 -0.833314 1.470622 -0.898407 17 8 0 -1.939015 -0.053720 -0.000011 18 1 0 -2.782933 0.419539 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738256 2.7360071 2.7259825 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 286.0362542577 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 0.000052 0.000016 -0.001551 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218086 A.U. after 10 cycles NFock= 10 Conv=0.27D-09 -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 -0.000171559 -0.000009135 0.000100082 2 1 0.000057795 -0.000006448 0.000041309 3 1 0.000042757 0.000046155 -0.000057149 4 1 -0.000029234 0.000029341 -0.000040291 5 6 -0.000169976 -0.000007436 -0.000098753 6 1 -0.000029101 0.000028511 0.000040617 7 1 0.000042060 0.000046876 0.000056911 8 1 0.000057944 -0.000007432 -0.000042180 9 6 0.000009590 -0.000208128 -0.000001757 10 1 0.000030708 0.000004947 -0.000066624 11 1 0.000030814 0.000005272 0.000067249 12 1 -0.000072082 -0.000010652 0.000000353 13 7 0.000150205 0.000082608 -0.000000569 14 6 -0.000051554 -0.000699305 -0.000000853 15 1 0.000079257 0.000144799 0.000111725 16 1 0.000079530 0.000147024 -0.000110530 17 8 -0.000155363 0.000431284 0.000000632 18 1 0.000098209 -0.000018280 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699305 RMS 0.000135421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411951 RMS 0.000067304 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= -1.70D-05 DEPred=-1.77D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 8.4853D-01 1.1089D-01 Trust test= 9.61D-01 RLast= 3.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00253 0.00766 0.01295 Eigenvalues --- 0.04711 0.05004 0.05088 0.05760 0.05837 Eigenvalues --- 0.05849 0.05877 0.05902 0.05906 0.05928 Eigenvalues --- 0.06739 0.09397 0.13374 0.14356 0.14535 Eigenvalues --- 0.15682 0.15924 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.16301 0.17172 Eigenvalues --- 0.25049 0.28137 0.28519 0.30466 0.32325 Eigenvalues --- 0.35619 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37265 Eigenvalues --- 0.37994 0.45939 0.55510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.77421209D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96348 0.03652 Iteration 1 RMS(Cart)= 0.00133766 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05552 -0.00003 0.00005 -0.00020 -0.00014 2.05537 R2 2.06103 -0.00008 0.00006 -0.00036 -0.00030 2.06074 R3 2.05944 -0.00003 0.00005 -0.00019 -0.00014 2.05930 R4 2.85777 0.00003 0.00007 0.00001 0.00008 2.85785 R5 2.05944 -0.00003 0.00005 -0.00019 -0.00014 2.05931 R6 2.06103 -0.00008 0.00006 -0.00036 -0.00030 2.06074 R7 2.05552 -0.00003 0.00005 -0.00020 -0.00015 2.05538 R8 2.85776 0.00003 0.00007 0.00001 0.00008 2.85785 R9 2.06090 -0.00007 0.00006 -0.00032 -0.00026 2.06064 R10 2.06091 -0.00007 0.00006 -0.00032 -0.00026 2.06065 R11 2.05967 -0.00007 0.00005 -0.00030 -0.00025 2.05941 R12 2.84564 0.00020 0.00013 0.00041 0.00055 2.84619 R13 2.87415 -0.00005 -0.00012 -0.00018 -0.00029 2.87385 R14 2.07479 -0.00019 0.00009 -0.00070 -0.00062 2.07417 R15 2.07479 -0.00019 0.00009 -0.00071 -0.00062 2.07417 R16 2.61903 0.00041 -0.00001 0.00133 0.00132 2.62036 R17 1.82842 -0.00010 0.00005 -0.00027 -0.00023 1.82820 A1 1.92358 -0.00003 -0.00005 0.00019 0.00014 1.92372 A2 1.93544 -0.00004 0.00003 -0.00047 -0.00044 1.93501 A3 1.89457 0.00009 0.00005 0.00043 0.00047 1.89504 A4 1.92129 0.00001 -0.00001 0.00013 0.00012 1.92141 A5 1.89632 0.00003 0.00003 0.00012 0.00015 1.89647 A6 1.89172 -0.00006 -0.00005 -0.00040 -0.00044 1.89128 A7 1.92129 0.00001 -0.00001 0.00014 0.00012 1.92141 A8 1.93543 -0.00004 0.00003 -0.00046 -0.00043 1.93500 A9 1.89173 -0.00006 -0.00005 -0.00040 -0.00045 1.89128 A10 1.92360 -0.00003 -0.00005 0.00018 0.00014 1.92373 A11 1.89633 0.00003 0.00003 0.00012 0.00015 1.89647 A12 1.89455 0.00009 0.00004 0.00044 0.00048 1.89503 A13 1.92419 -0.00003 -0.00006 -0.00002 -0.00007 1.92412 A14 1.91668 -0.00002 -0.00005 0.00008 0.00003 1.91671 A15 1.90544 0.00003 0.00006 -0.00001 0.00005 1.90549 A16 1.91667 -0.00002 -0.00005 0.00008 0.00003 1.91671 A17 1.90544 0.00003 0.00006 -0.00001 0.00005 1.90549 A18 1.89509 0.00000 0.00004 -0.00013 -0.00009 1.89500 A19 1.91193 0.00002 0.00000 0.00014 0.00014 1.91207 A20 1.91574 0.00002 0.00003 0.00021 0.00023 1.91598 A21 1.91362 -0.00003 -0.00002 -0.00028 -0.00031 1.91331 A22 1.91575 0.00002 0.00003 0.00020 0.00023 1.91598 A23 1.91360 -0.00003 -0.00002 -0.00027 -0.00029 1.91331 A24 1.89309 0.00001 -0.00001 0.00000 -0.00001 1.89307 A25 1.85682 0.00001 -0.00001 0.00012 0.00010 1.85692 A26 1.85683 0.00001 -0.00001 0.00011 0.00010 1.85693 A27 1.85244 -0.00009 -0.00005 -0.00025 -0.00030 1.85214 A28 1.91567 0.00004 0.00002 0.00069 0.00071 1.91638 A29 1.98578 0.00002 0.00003 -0.00032 -0.00029 1.98549 A30 1.98580 0.00001 0.00003 -0.00033 -0.00031 1.98549 A31 1.92877 -0.00002 -0.00005 -0.00013 -0.00018 1.92859 D1 1.07456 -0.00004 0.00029 0.00153 0.00181 1.07637 D2 -3.10398 0.00000 0.00034 0.00199 0.00233 -3.10164 D3 -1.02612 0.00000 0.00033 0.00194 0.00227 -1.02385 D4 -3.11664 -0.00001 0.00027 0.00207 0.00235 -3.11429 D5 -1.01199 0.00003 0.00033 0.00254 0.00287 -1.00912 D6 1.06587 0.00003 0.00032 0.00249 0.00281 1.06868 D7 -1.02905 -0.00001 0.00025 0.00207 0.00232 -1.02673 D8 1.07560 0.00003 0.00030 0.00254 0.00284 1.07845 D9 -3.12973 0.00003 0.00029 0.00249 0.00278 -3.12695 D10 1.02884 0.00001 -0.00025 -0.00198 -0.00224 1.02661 D11 -1.07580 -0.00003 -0.00031 -0.00245 -0.00276 -1.07856 D12 3.12953 -0.00003 -0.00029 -0.00241 -0.00271 3.12683 D13 3.11643 0.00001 -0.00028 -0.00199 -0.00226 3.11417 D14 1.01179 -0.00003 -0.00033 -0.00245 -0.00279 1.00900 D15 -1.06606 -0.00003 -0.00032 -0.00241 -0.00273 -1.06879 D16 -1.07475 0.00004 -0.00029 -0.00144 -0.00173 -1.07648 D17 3.10379 0.00000 -0.00035 -0.00191 -0.00226 3.10153 D18 1.02594 0.00000 -0.00033 -0.00187 -0.00220 1.02374 D19 1.03803 -0.00002 -0.00003 -0.00017 -0.00020 1.03783 D20 3.14037 0.00002 0.00001 0.00026 0.00027 3.14063 D21 -1.05241 0.00000 -0.00001 0.00005 0.00004 -1.05236 D22 -3.14053 -0.00002 -0.00003 -0.00020 -0.00023 -3.14076 D23 -1.03820 0.00002 0.00001 0.00023 0.00024 -1.03795 D24 1.05222 0.00000 -0.00001 0.00002 0.00001 1.05223 D25 -1.05126 -0.00002 -0.00003 -0.00018 -0.00021 -1.05147 D26 1.05108 0.00002 0.00001 0.00024 0.00026 1.05134 D27 3.14149 0.00000 -0.00001 0.00004 0.00003 3.14152 D28 -3.11281 -0.00003 -0.00002 -0.00047 -0.00049 -3.11330 D29 -1.07098 0.00002 -0.00001 0.00043 0.00042 -1.07056 D30 1.04971 -0.00001 -0.00002 -0.00003 -0.00005 1.04967 D31 1.07072 -0.00002 0.00001 -0.00030 -0.00029 1.07042 D32 3.11255 0.00004 0.00001 0.00060 0.00061 3.11316 D33 -1.04995 0.00001 0.00001 0.00014 0.00015 -1.04980 D34 -1.02104 -0.00003 -0.00001 -0.00039 -0.00039 -1.02144 D35 1.02079 0.00003 0.00000 0.00052 0.00051 1.02130 D36 3.14148 0.00000 0.00000 0.00005 0.00005 3.14152 D37 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D38 1.10573 0.00004 0.00004 0.00019 0.00022 1.10595 D39 -1.10584 -0.00004 -0.00003 -0.00021 -0.00024 -1.10608 Item Value Threshold Converged? Maximum Force 0.000412 0.000015 NO RMS Force 0.000067 0.000010 NO Maximum Displacement 0.003955 0.000060 NO RMS Displacement 0.001338 0.000040 NO Predicted change in Energy=-9.437029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746605 1.141199 1.235440 2 1 0 -1.140938 2.154856 1.236300 3 1 0 -1.094808 0.600555 2.116143 4 1 0 0.342740 1.148485 1.207147 5 6 0 -0.746517 1.141110 -1.235405 6 1 0 0.342824 1.148511 -1.206980 7 1 0 -1.094555 0.600335 -2.116092 8 1 0 -1.140948 2.154730 -1.236414 9 6 0 -0.765505 -0.996681 0.000099 10 1 0 -1.133367 -1.500097 0.894706 11 1 0 -1.133407 -1.500203 -0.894433 12 1 0 0.324282 -0.992690 0.000071 13 7 0 -1.250512 0.429229 0.000025 14 6 0 -2.771265 0.420735 -0.000035 15 1 0 -3.077941 -0.130824 -0.898072 16 1 0 -3.078015 -0.130881 0.897942 17 8 0 -3.163688 1.750680 -0.000010 18 1 0 -4.128699 1.819188 -0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087657 0.000000 3 H 1.090495 1.786646 0.000000 4 H 1.089737 1.793024 1.786910 0.000000 5 C 2.470845 2.700476 3.412679 2.674434 0.000000 6 H 2.674384 3.030495 3.661993 2.414128 1.089737 7 H 3.412678 3.695567 4.232235 3.661995 1.090495 8 H 2.700521 2.472714 3.695569 3.030652 1.087659 9 C 2.469202 3.406072 2.671563 2.699428 2.469207 10 H 2.691121 3.670889 2.430254 3.048196 3.415113 11 H 3.415111 4.230784 3.671273 3.689336 2.691186 12 H 2.688200 3.685400 3.004997 2.458048 2.688143 13 N 1.512307 2.125599 2.128744 2.124365 1.512307 14 C 2.478854 2.682101 2.705744 3.418178 2.478847 15 H 3.406618 3.678567 3.681470 4.215405 2.677153 16 H 2.677231 3.015186 2.439697 3.665235 3.406612 17 O 2.782102 2.404857 3.175084 3.756981 2.782174 18 H 3.663987 3.250860 3.894621 4.679859 3.664001 6 7 8 9 10 6 H 0.000000 7 H 1.786908 0.000000 8 H 1.793021 1.786653 0.000000 9 C 2.699497 2.671516 3.406070 0.000000 10 H 3.689356 3.671270 4.230779 1.090446 0.000000 11 H 3.048381 2.430271 3.670905 1.090447 1.789139 12 H 2.458060 3.004825 3.685382 1.089794 1.783977 13 N 2.124370 2.128744 2.125592 1.506138 2.129900 14 C 3.418176 2.705792 2.682034 2.456042 2.678221 15 H 3.665209 2.439669 3.014992 2.627505 2.978310 16 H 4.215410 3.681465 3.678548 2.627439 2.378323 17 O 3.756995 3.175281 2.404876 3.646818 3.935769 18 H 4.679837 3.894743 3.250800 4.386365 4.559645 11 12 13 14 15 11 H 0.000000 12 H 1.783974 0.000000 13 N 2.129901 2.121751 0.000000 14 C 2.678158 3.402966 1.520777 0.000000 15 H 2.378325 3.622789 2.111809 1.097605 0.000000 16 H 2.978112 3.622776 2.111811 1.097606 1.796014 17 O 3.935769 4.437568 2.325184 1.386633 2.086606 18 H 4.559600 5.266469 3.196240 1.948922 2.390184 16 17 18 16 H 0.000000 17 O 2.086607 0.000000 18 H 2.390230 0.967440 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 0.414643 -0.873863 -1.235422 2 1 0 -0.472337 -1.503359 -1.236282 3 1 0 0.421329 -0.230825 -2.116125 4 1 0 1.320288 -1.479283 -1.207130 5 6 0 0.414765 -0.873837 1.235422 6 1 0 1.320344 -1.479351 1.206998 7 1 0 0.421661 -0.230781 2.116110 8 1 0 -0.472276 -1.503248 1.236432 9 6 0 1.575080 0.921764 -0.000081 10 1 0 1.544867 1.544530 -0.894688 11 1 0 1.544892 1.544640 0.894451 12 1 0 2.482906 0.318852 -0.000053 13 7 0 0.385569 -0.002096 -0.000008 14 6 0 -0.879657 0.841685 0.000053 15 1 0 -0.832289 1.470990 0.898090 16 1 0 -0.832319 1.471078 -0.897924 17 8 0 -1.939057 -0.052977 0.000027 18 1 0 -2.782578 0.420746 0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736357 2.7358601 2.7259332 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 286.0295792944 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 -0.000164 -0.000006 0.000381 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218986 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -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 -0.000025519 -0.000033365 -0.000008261 2 1 -0.000000632 0.000022494 -0.000008450 3 1 -0.000003449 -0.000006065 0.000015560 4 1 0.000030348 0.000006841 0.000009409 5 6 -0.000024990 -0.000032473 0.000008980 6 1 0.000030258 0.000006385 -0.000009184 7 1 -0.000003902 -0.000005807 -0.000015689 8 1 -0.000000619 0.000022138 0.000007939 9 6 -0.000010653 0.000003150 -0.000000787 10 1 -0.000004881 -0.000013855 0.000016085 11 1 -0.000004768 -0.000013630 -0.000015918 12 1 0.000021604 -0.000004268 0.000000264 13 7 0.000043224 0.000084379 -0.000000179 14 6 -0.000077931 -0.000104680 0.000000015 15 1 0.000000222 0.000038713 -0.000011732 16 1 0.000000373 0.000039188 0.000012203 17 8 0.000061053 0.000017340 -0.000000101 18 1 -0.000029739 -0.000026486 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104680 RMS 0.000028515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052595 RMS 0.000013758 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= -9.00D-07 DEPred=-9.44D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00275 0.00766 0.01295 Eigenvalues --- 0.04648 0.05005 0.05165 0.05615 0.05760 Eigenvalues --- 0.05850 0.05875 0.05903 0.05910 0.05932 Eigenvalues --- 0.06307 0.09420 0.13372 0.14357 0.14537 Eigenvalues --- 0.15527 0.15921 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16043 0.16661 0.17057 Eigenvalues --- 0.25402 0.28124 0.28519 0.29471 0.33673 Eigenvalues --- 0.35149 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37327 Eigenvalues --- 0.38800 0.46223 0.55860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.78835217D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96381 0.03594 0.00025 Iteration 1 RMS(Cart)= 0.00036719 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 0.00002 0.00001 0.00004 0.00005 2.05542 R2 2.06074 0.00002 0.00001 0.00001 0.00002 2.06076 R3 2.05930 0.00003 0.00001 0.00006 0.00007 2.05937 R4 2.85785 0.00000 0.00000 0.00002 0.00001 2.85786 R5 2.05931 0.00003 0.00001 0.00006 0.00007 2.05937 R6 2.06074 0.00002 0.00001 0.00001 0.00003 2.06076 R7 2.05538 0.00002 0.00001 0.00004 0.00004 2.05542 R8 2.85785 0.00000 0.00000 0.00002 0.00001 2.85786 R9 2.06064 0.00002 0.00001 0.00003 0.00004 2.06068 R10 2.06065 0.00002 0.00001 0.00003 0.00004 2.06068 R11 2.05941 0.00002 0.00001 0.00003 0.00004 2.05945 R12 2.84619 0.00003 -0.00002 0.00015 0.00013 2.84631 R13 2.87385 0.00005 0.00001 0.00012 0.00013 2.87399 R14 2.07417 -0.00001 0.00002 -0.00009 -0.00006 2.07411 R15 2.07417 -0.00001 0.00002 -0.00009 -0.00006 2.07411 R16 2.62036 -0.00002 -0.00005 0.00009 0.00004 2.62040 R17 1.82820 0.00003 0.00001 0.00003 0.00004 1.82823 A1 1.92372 0.00000 -0.00001 0.00004 0.00003 1.92375 A2 1.93501 -0.00001 0.00002 -0.00013 -0.00011 1.93490 A3 1.89504 -0.00001 -0.00002 -0.00001 -0.00003 1.89501 A4 1.92141 -0.00001 0.00000 -0.00002 -0.00002 1.92139 A5 1.89647 0.00001 -0.00001 0.00006 0.00006 1.89653 A6 1.89128 0.00002 0.00002 0.00006 0.00007 1.89135 A7 1.92141 -0.00001 0.00000 -0.00001 -0.00002 1.92139 A8 1.93500 -0.00001 0.00002 -0.00012 -0.00011 1.93489 A9 1.89128 0.00002 0.00002 0.00005 0.00007 1.89135 A10 1.92373 0.00000 -0.00001 0.00003 0.00003 1.92376 A11 1.89647 0.00001 -0.00001 0.00006 0.00006 1.89653 A12 1.89503 -0.00001 -0.00002 -0.00001 -0.00003 1.89501 A13 1.92412 0.00000 0.00000 -0.00004 -0.00003 1.92408 A14 1.91671 0.00000 0.00000 -0.00003 -0.00003 1.91668 A15 1.90549 0.00001 0.00000 0.00004 0.00004 1.90552 A16 1.91671 0.00000 0.00000 -0.00003 -0.00003 1.91668 A17 1.90549 0.00001 0.00000 0.00004 0.00004 1.90552 A18 1.89500 0.00000 0.00000 0.00002 0.00002 1.89502 A19 1.91207 0.00000 -0.00001 0.00012 0.00011 1.91219 A20 1.91598 0.00000 -0.00001 0.00003 0.00002 1.91600 A21 1.91331 0.00000 0.00001 -0.00003 -0.00002 1.91330 A22 1.91598 0.00000 -0.00001 0.00002 0.00001 1.91600 A23 1.91331 0.00000 0.00001 -0.00002 -0.00001 1.91329 A24 1.89307 -0.00001 0.00000 -0.00011 -0.00011 1.89296 A25 1.85692 0.00001 0.00000 0.00010 0.00010 1.85702 A26 1.85693 0.00001 0.00000 0.00010 0.00009 1.85702 A27 1.85214 -0.00002 0.00001 -0.00016 -0.00015 1.85198 A28 1.91638 0.00002 -0.00003 0.00039 0.00037 1.91674 A29 1.98549 -0.00001 0.00001 -0.00021 -0.00019 1.98530 A30 1.98549 -0.00001 0.00001 -0.00021 -0.00019 1.98530 A31 1.92859 -0.00005 0.00001 -0.00031 -0.00031 1.92829 D1 1.07637 0.00000 -0.00006 -0.00071 -0.00078 1.07559 D2 -3.10164 0.00000 -0.00008 -0.00060 -0.00068 -3.10232 D3 -1.02385 -0.00001 -0.00008 -0.00074 -0.00082 -1.02467 D4 -3.11429 0.00000 -0.00008 -0.00064 -0.00072 -3.11501 D5 -1.00912 0.00000 -0.00010 -0.00052 -0.00062 -1.00974 D6 1.06868 -0.00001 -0.00010 -0.00066 -0.00076 1.06791 D7 -1.02673 0.00000 -0.00008 -0.00059 -0.00067 -1.02740 D8 1.07845 0.00000 -0.00010 -0.00047 -0.00057 1.07788 D9 -3.12695 0.00000 -0.00010 -0.00061 -0.00071 -3.12766 D10 1.02661 0.00000 0.00008 0.00064 0.00072 1.02733 D11 -1.07856 0.00000 0.00010 0.00052 0.00062 -1.07794 D12 3.12683 0.00000 0.00010 0.00066 0.00076 3.12759 D13 3.11417 0.00000 0.00008 0.00069 0.00077 3.11494 D14 1.00900 0.00000 0.00010 0.00057 0.00067 1.00967 D15 -1.06879 0.00001 0.00010 0.00071 0.00081 -1.06798 D16 -1.07648 0.00000 0.00006 0.00076 0.00082 -1.07566 D17 3.10153 0.00000 0.00008 0.00064 0.00072 3.10226 D18 1.02374 0.00001 0.00008 0.00079 0.00086 1.02461 D19 1.03783 0.00000 0.00001 -0.00006 -0.00005 1.03778 D20 3.14063 0.00000 -0.00001 0.00012 0.00011 3.14074 D21 -1.05236 0.00000 0.00000 0.00003 0.00003 -1.05233 D22 -3.14076 0.00000 0.00001 -0.00005 -0.00004 -3.14080 D23 -1.03795 0.00000 -0.00001 0.00012 0.00011 -1.03784 D24 1.05223 0.00000 0.00000 0.00004 0.00004 1.05227 D25 -1.05147 0.00000 0.00001 -0.00005 -0.00005 -1.05151 D26 1.05134 0.00000 -0.00001 0.00012 0.00011 1.05145 D27 3.14152 0.00000 0.00000 0.00004 0.00003 3.14156 D28 -3.11330 -0.00001 0.00002 -0.00018 -0.00017 -3.11346 D29 -1.07056 0.00002 -0.00002 0.00036 0.00035 -1.07021 D30 1.04967 0.00000 0.00000 0.00009 0.00009 1.04976 D31 1.07042 -0.00002 0.00001 -0.00029 -0.00028 1.07014 D32 3.11316 0.00001 -0.00002 0.00025 0.00023 3.11339 D33 -1.04980 0.00000 -0.00001 -0.00002 -0.00003 -1.04983 D34 -1.02144 -0.00002 0.00001 -0.00024 -0.00022 -1.02166 D35 1.02130 0.00002 -0.00002 0.00031 0.00029 1.02159 D36 3.14152 0.00000 0.00000 0.00003 0.00003 3.14156 D37 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D38 1.10595 0.00000 -0.00001 0.00009 0.00008 1.10603 D39 -1.10608 0.00000 0.00001 -0.00010 -0.00009 -1.10618 Item Value Threshold Converged? Maximum Force 0.000053 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.001258 0.000060 NO RMS Displacement 0.000367 0.000040 NO Predicted change in Energy=-6.156572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746661 1.141246 1.235496 2 1 0 -1.140488 2.155125 1.235956 3 1 0 -1.095422 0.600974 2.116224 4 1 0 0.342735 1.148091 1.207645 5 6 0 -0.746579 1.141161 -1.235457 6 1 0 0.342815 1.148073 -1.207501 7 1 0 -1.095221 0.600790 -2.116169 8 1 0 -1.140462 2.155019 -1.236041 9 6 0 -0.765393 -0.996688 0.000095 10 1 0 -1.133253 -1.500169 0.894691 11 1 0 -1.133245 -1.500251 -0.894459 12 1 0 0.324415 -0.992698 0.000098 13 7 0 -1.250454 0.429274 0.000027 14 6 0 -2.771277 0.420571 -0.000027 15 1 0 -3.077974 -0.130794 -0.898134 16 1 0 -3.078038 -0.130799 0.898056 17 8 0 -3.163687 1.750543 -0.000038 18 1 0 -4.128736 1.818768 -0.000138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087681 0.000000 3 H 1.090508 1.786697 0.000000 4 H 1.089774 1.793006 1.786938 0.000000 5 C 2.470953 2.700216 3.412807 2.674957 0.000000 6 H 2.674928 3.030647 3.662647 2.415145 1.089774 7 H 3.412807 3.695234 4.232393 3.662649 1.090508 8 H 2.700243 2.471997 3.695235 3.030739 1.087682 9 C 2.469277 3.406168 2.671974 2.699297 2.469280 10 H 2.691221 3.671197 2.430715 3.047911 3.415212 11 H 3.415211 4.230898 3.671620 3.689319 2.691254 12 H 2.688332 3.685387 3.005614 2.457943 2.688304 13 N 1.512314 2.125600 2.128803 2.124450 1.512314 14 C 2.478902 2.682499 2.705467 3.418307 2.478899 15 H 3.406682 3.678807 3.681352 4.215579 2.677137 16 H 2.677178 3.015580 2.439301 3.665119 3.406679 17 O 2.782049 2.405141 3.174553 3.757185 2.782088 18 H 3.663913 3.251260 3.893970 4.680022 3.663899 6 7 8 9 10 6 H 0.000000 7 H 1.786938 0.000000 8 H 1.793005 1.786701 0.000000 9 C 2.699336 2.671946 3.406166 0.000000 10 H 3.689332 3.671615 4.230895 1.090466 0.000000 11 H 3.048011 2.430719 3.671203 1.090467 1.789151 12 H 2.457953 3.005521 3.685381 1.089815 1.783990 13 N 2.124453 2.128803 2.125596 1.506205 2.130003 14 C 3.418307 2.705495 2.682461 2.456053 2.678224 15 H 3.665107 2.439290 3.015472 2.627665 2.978482 16 H 4.215581 3.681351 3.678795 2.627628 2.378524 17 O 3.757192 3.174665 2.405149 3.646792 3.935775 18 H 4.679992 3.894005 3.251200 4.386214 4.559494 11 12 13 14 15 11 H 0.000000 12 H 1.783989 0.000000 13 N 2.130003 2.121843 0.000000 14 C 2.678193 3.403034 1.520848 0.000000 15 H 2.378529 3.622976 2.111919 1.097572 0.000000 16 H 2.978377 3.622967 2.111919 1.097572 1.796190 17 O 3.935777 4.437592 2.325126 1.386654 2.086468 18 H 4.559459 5.266394 3.196123 1.948756 2.389831 16 17 18 16 H 0.000000 17 O 2.086469 0.000000 18 H 2.389881 0.967458 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 0.414598 -0.873864 -1.235481 2 1 0 -0.472050 -1.503869 -1.235941 3 1 0 0.420581 -0.230831 -2.116209 4 1 0 1.320559 -1.478899 -1.207630 5 6 0 0.414714 -0.873839 1.235472 6 1 0 1.320635 -1.478928 1.207516 7 1 0 0.420851 -0.230788 2.116184 8 1 0 -0.471970 -1.503795 1.236056 9 6 0 1.575115 0.921773 -0.000080 10 1 0 1.544908 1.544590 -0.894676 11 1 0 1.544960 1.544655 0.894474 12 1 0 2.482990 0.318896 -0.000083 13 7 0 0.385577 -0.002160 -0.000012 14 6 0 -0.879634 0.841770 0.000042 15 1 0 -0.832423 1.470926 0.898149 16 1 0 -0.832473 1.470966 -0.898041 17 8 0 -1.938994 -0.052975 0.000053 18 1 0 -2.782415 0.420962 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733197 2.7358465 2.7259520 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 286.0252918263 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 0.000000 -0.000001 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219047 A.U. after 8 cycles NFock= 8 Conv=0.24D-09 -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 -0.000003305 -0.000008588 -0.000017994 2 1 -0.000003823 0.000003852 -0.000000568 3 1 -0.000001759 -0.000004827 0.000003682 4 1 0.000008212 -0.000000163 0.000000100 5 6 -0.000002979 -0.000008144 0.000018291 6 1 0.000008173 -0.000000417 -0.000000013 7 1 -0.000001975 -0.000004648 -0.000003761 8 1 -0.000003776 0.000003639 0.000000335 9 6 0.000000248 0.000007832 -0.000000381 10 1 -0.000003990 -0.000000562 0.000007170 11 1 -0.000003946 -0.000000460 -0.000007087 12 1 0.000007262 0.000000641 0.000000131 13 7 0.000018610 0.000008966 -0.000000044 14 6 -0.000024020 -0.000011200 -0.000000105 15 1 0.000004768 0.000000252 -0.000008475 16 1 0.000004868 0.000000592 0.000008741 17 8 0.000012434 0.000012341 0.000000088 18 1 -0.000015001 0.000000893 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024020 RMS 0.000007692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017040 RMS 0.000004890 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= -6.09D-08 DEPred=-6.16D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.26D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00303 0.00765 0.01295 Eigenvalues --- 0.04637 0.05006 0.05055 0.05521 0.05762 Eigenvalues --- 0.05849 0.05875 0.05902 0.05911 0.05932 Eigenvalues --- 0.06049 0.09657 0.13371 0.14356 0.14536 Eigenvalues --- 0.15391 0.15915 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.16612 0.17144 Eigenvalues --- 0.24371 0.28371 0.28519 0.29982 0.34044 Eigenvalues --- 0.35976 0.37056 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37248 Eigenvalues --- 0.37379 0.46417 0.55567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.93683628D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98338 0.01689 -0.00115 0.00089 Iteration 1 RMS(Cart)= 0.00008868 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 2.05542 0.00001 0.00000 0.00001 0.00001 2.05543 R2 2.06076 0.00001 0.00000 0.00001 0.00001 2.06078 R3 2.05937 0.00001 0.00000 0.00002 0.00002 2.05940 R4 2.85786 -0.00002 0.00000 -0.00006 -0.00006 2.85780 R5 2.05937 0.00001 0.00000 0.00002 0.00002 2.05940 R6 2.06076 0.00001 0.00000 0.00001 0.00001 2.06078 R7 2.05542 0.00000 0.00000 0.00001 0.00001 2.05543 R8 2.85786 -0.00002 0.00000 -0.00006 -0.00006 2.85780 R9 2.06068 0.00001 0.00000 0.00002 0.00002 2.06070 R10 2.06068 0.00001 0.00000 0.00002 0.00002 2.06070 R11 2.05945 0.00001 0.00000 0.00002 0.00002 2.05947 R12 2.84631 -0.00001 0.00000 -0.00002 -0.00002 2.84630 R13 2.87399 0.00002 -0.00001 0.00009 0.00008 2.87407 R14 2.07411 0.00001 0.00000 0.00000 0.00000 2.07411 R15 2.07411 0.00001 0.00000 0.00000 0.00000 2.07411 R16 2.62040 0.00001 0.00000 0.00002 0.00002 2.62042 R17 1.82823 0.00002 0.00000 0.00003 0.00003 1.82826 A1 1.92375 0.00000 0.00000 0.00001 0.00000 1.92376 A2 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A3 1.89501 0.00000 0.00000 -0.00001 -0.00001 1.89500 A4 1.92139 0.00000 0.00000 -0.00001 -0.00001 1.92139 A5 1.89653 0.00000 0.00000 -0.00001 -0.00001 1.89652 A6 1.89135 0.00000 0.00000 0.00002 0.00002 1.89137 A7 1.92139 0.00000 0.00000 0.00000 0.00000 1.92138 A8 1.93489 0.00000 0.00000 0.00000 0.00000 1.93490 A9 1.89135 0.00000 0.00000 0.00002 0.00002 1.89137 A10 1.92376 0.00000 0.00000 0.00000 0.00000 1.92376 A11 1.89653 0.00000 0.00000 -0.00001 -0.00001 1.89652 A12 1.89501 0.00000 0.00000 -0.00001 -0.00001 1.89500 A13 1.92408 0.00000 0.00000 0.00001 0.00001 1.92409 A14 1.91668 0.00000 0.00000 0.00001 0.00001 1.91669 A15 1.90552 0.00000 0.00000 -0.00002 -0.00002 1.90551 A16 1.91668 0.00000 0.00000 0.00001 0.00001 1.91668 A17 1.90552 0.00000 0.00000 -0.00002 -0.00002 1.90551 A18 1.89502 0.00000 0.00000 0.00001 0.00001 1.89503 A19 1.91219 0.00000 0.00000 0.00001 0.00001 1.91219 A20 1.91600 0.00000 0.00000 -0.00001 -0.00001 1.91599 A21 1.91330 0.00000 0.00000 0.00001 0.00001 1.91331 A22 1.91600 0.00000 0.00000 -0.00001 -0.00001 1.91599 A23 1.91329 0.00000 0.00000 0.00001 0.00001 1.91331 A24 1.89296 0.00000 0.00000 -0.00001 -0.00001 1.89295 A25 1.85702 -0.00001 0.00000 -0.00004 -0.00005 1.85697 A26 1.85702 -0.00001 0.00000 -0.00005 -0.00005 1.85697 A27 1.85198 0.00000 0.00000 -0.00002 -0.00001 1.85197 A28 1.91674 0.00001 -0.00001 0.00010 0.00010 1.91684 A29 1.98530 0.00000 0.00000 -0.00001 0.00000 1.98529 A30 1.98530 0.00000 0.00000 -0.00001 0.00000 1.98529 A31 1.92829 0.00000 0.00000 -0.00002 -0.00002 1.92827 D1 1.07559 0.00000 0.00002 0.00018 0.00020 1.07579 D2 -3.10232 0.00000 0.00002 0.00017 0.00019 -3.10213 D3 -1.02467 0.00000 0.00002 0.00016 0.00018 -1.02449 D4 -3.11501 0.00000 0.00002 0.00018 0.00020 -3.11481 D5 -1.00974 0.00000 0.00002 0.00016 0.00018 -1.00956 D6 1.06791 0.00000 0.00002 0.00015 0.00017 1.06809 D7 -1.02740 0.00000 0.00002 0.00018 0.00020 -1.02720 D8 1.07788 0.00000 0.00002 0.00016 0.00018 1.07806 D9 -3.12766 0.00000 0.00002 0.00015 0.00017 -3.12748 D10 1.02733 0.00000 -0.00002 -0.00014 -0.00016 1.02717 D11 -1.07794 0.00000 -0.00002 -0.00013 -0.00015 -1.07809 D12 3.12759 0.00000 -0.00002 -0.00012 -0.00014 3.12745 D13 3.11494 0.00000 -0.00002 -0.00014 -0.00016 3.11478 D14 1.00967 0.00000 -0.00002 -0.00013 -0.00015 1.00952 D15 -1.06798 0.00000 -0.00002 -0.00012 -0.00014 -1.06812 D16 -1.07566 0.00000 -0.00002 -0.00015 -0.00017 -1.07583 D17 3.10226 0.00000 -0.00002 -0.00014 -0.00016 3.10210 D18 1.02461 0.00000 -0.00002 -0.00013 -0.00015 1.02446 D19 1.03778 0.00000 0.00000 0.00002 0.00002 1.03780 D20 3.14074 0.00000 0.00000 0.00002 0.00002 3.14076 D21 -1.05233 0.00000 0.00000 0.00002 0.00002 -1.05231 D22 -3.14080 0.00000 0.00000 0.00002 0.00002 -3.14079 D23 -1.03784 0.00000 0.00000 0.00001 0.00001 -1.03783 D24 1.05227 0.00000 0.00000 0.00001 0.00001 1.05228 D25 -1.05151 0.00000 0.00000 0.00002 0.00002 -1.05149 D26 1.05145 0.00000 0.00000 0.00002 0.00001 1.05146 D27 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D28 -3.11346 0.00000 0.00000 -0.00001 -0.00001 -3.11347 D29 -1.07021 0.00000 -0.00001 0.00007 0.00006 -1.07015 D30 1.04976 0.00000 0.00000 0.00003 0.00003 1.04978 D31 1.07014 0.00000 0.00000 -0.00003 -0.00003 1.07011 D32 3.11339 0.00000 0.00000 0.00004 0.00004 3.11343 D33 -1.04983 0.00000 0.00000 0.00000 0.00001 -1.04982 D34 -1.02166 0.00000 0.00000 -0.00002 -0.00002 -1.02168 D35 1.02159 0.00000 0.00000 0.00006 0.00005 1.02164 D36 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D37 3.14152 0.00000 0.00000 0.00000 0.00000 3.14151 D38 1.10603 0.00000 0.00000 0.00006 0.00006 1.10609 D39 -1.10618 -0.00001 0.00000 -0.00007 -0.00007 -1.10625 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000304 0.000060 NO RMS Displacement 0.000089 0.000040 NO Predicted change in Energy=-4.829483D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746643 1.141218 1.235474 2 1 0 -1.140613 2.155049 1.236034 3 1 0 -1.095261 0.600829 2.116194 4 1 0 0.342763 1.148216 1.207542 5 6 0 -0.746562 1.141135 -1.235432 6 1 0 0.342842 1.148168 -1.207414 7 1 0 -1.095093 0.600668 -2.116139 8 1 0 -1.140560 2.154956 -1.236100 9 6 0 -0.765410 -0.996679 0.000093 10 1 0 -1.133307 -1.500149 0.894693 11 1 0 -1.133273 -1.500219 -0.894481 12 1 0 0.324408 -0.992717 0.000113 13 7 0 -1.250447 0.429282 0.000028 14 6 0 -2.771313 0.420590 -0.000022 15 1 0 -3.077969 -0.130764 -0.898154 16 1 0 -3.078028 -0.130741 0.898103 17 8 0 -3.163697 1.750580 -0.000052 18 1 0 -4.128760 1.818811 -0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087689 0.000000 3 H 1.090515 1.786712 0.000000 4 H 1.089787 1.793022 1.786951 0.000000 5 C 2.470905 2.700267 3.412758 2.674846 0.000000 6 H 2.674832 3.030657 3.662525 2.414956 1.089787 7 H 3.412758 3.695299 4.232333 3.662526 1.090515 8 H 2.700280 2.472133 3.695299 3.030703 1.087689 9 C 2.469235 3.406130 2.671838 2.699363 2.469236 10 H 2.691182 3.671109 2.430560 3.048031 3.415170 11 H 3.415169 4.230855 3.671514 3.689362 2.691197 12 H 2.688298 3.685407 3.005437 2.458011 2.688285 13 N 1.512282 2.125570 2.128772 2.124447 1.512282 14 C 2.478920 2.682418 2.705552 3.418351 2.478919 15 H 3.406667 3.678729 3.681393 4.215585 2.677114 16 H 2.677135 3.015396 2.439325 3.665146 3.406666 17 O 2.782084 2.405072 3.174721 3.757178 2.782108 18 H 3.663963 3.251191 3.894166 4.680037 3.663934 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.793022 1.786714 0.000000 9 C 2.699382 2.671824 3.406129 0.000000 10 H 3.689370 3.671512 4.230853 1.090476 0.000000 11 H 3.048080 2.430561 3.671111 1.090476 1.789174 12 H 2.458018 3.005392 3.685404 1.089826 1.784010 13 N 2.124448 2.128772 2.125568 1.506195 2.129988 14 C 3.418351 2.705567 2.682399 2.456074 2.678212 15 H 3.665140 2.439319 3.015340 2.627658 2.978460 16 H 4.215585 3.681392 3.678724 2.627636 2.378493 17 O 3.757184 3.174783 2.405081 3.646809 3.935770 18 H 4.680006 3.894149 3.251137 4.386240 4.559494 11 12 13 14 15 11 H 0.000000 12 H 1.784010 0.000000 13 N 2.129988 2.121850 0.000000 14 C 2.678197 3.403077 1.520891 0.000000 15 H 2.378500 3.622985 2.111923 1.097574 0.000000 16 H 2.978406 3.622977 2.111923 1.097574 1.796257 17 O 3.935774 4.437630 2.325157 1.386664 2.086478 18 H 4.559465 5.266441 3.196166 1.948764 2.389854 16 17 18 16 H 0.000000 17 O 2.086478 0.000000 18 H 2.389908 0.967472 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 0.414641 -0.873846 -1.235460 2 1 0 -0.472094 -1.503740 -1.236020 3 1 0 0.420802 -0.230793 -2.116181 4 1 0 1.320531 -1.479005 -1.207529 5 6 0 0.414754 -0.873821 1.235445 6 1 0 1.320624 -1.479007 1.207428 7 1 0 0.421031 -0.230751 2.116153 8 1 0 -0.471998 -1.503691 1.236113 9 6 0 1.575090 0.921792 -0.000080 10 1 0 1.544841 1.544620 -0.894679 11 1 0 1.544908 1.544660 0.894495 12 1 0 2.482995 0.318942 -0.000100 13 7 0 0.385583 -0.002165 -0.000014 14 6 0 -0.879680 0.841767 0.000036 15 1 0 -0.832445 1.470892 0.898167 16 1 0 -0.832507 1.470905 -0.898089 17 8 0 -1.939018 -0.053018 0.000065 18 1 0 -2.782458 0.420914 0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734166 2.7358299 2.7259223 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 286.0253091494 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 0.000000 -0.000001 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219052 A.U. after 6 cycles NFock= 6 Conv=0.98D-09 -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 -0.000000328 -0.000000415 -0.000003708 2 1 -0.000000384 0.000000744 0.000000816 3 1 -0.000000067 -0.000000173 0.000001849 4 1 -0.000000321 -0.000000860 0.000000293 5 6 -0.000000177 -0.000000221 0.000003854 6 1 -0.000000332 -0.000000979 -0.000000250 7 1 -0.000000167 -0.000000080 -0.000001882 8 1 -0.000000369 0.000000643 -0.000000923 9 6 -0.000000916 -0.000001115 -0.000000184 10 1 -0.000000467 -0.000000304 0.000000748 11 1 -0.000000449 -0.000000260 -0.000000715 12 1 0.000000315 0.000000745 0.000000060 13 7 0.000007440 0.000000373 -0.000000036 14 6 -0.000002322 0.000000532 -0.000000065 15 1 0.000000230 -0.000001447 -0.000001531 16 1 0.000000292 -0.000001266 0.000001675 17 8 -0.000000190 0.000003157 0.000000092 18 1 -0.000001788 0.000000926 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007440 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004166 RMS 0.000000947 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.20D-09 DEPred=-4.83D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.62D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00317 0.00764 0.01295 Eigenvalues --- 0.04561 0.05006 0.05169 0.05606 0.05767 Eigenvalues --- 0.05849 0.05875 0.05902 0.05906 0.05913 Eigenvalues --- 0.06096 0.09170 0.13371 0.14355 0.14539 Eigenvalues --- 0.15361 0.15914 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16166 0.16774 0.17177 Eigenvalues --- 0.24182 0.28099 0.28519 0.29935 0.34151 Eigenvalues --- 0.35352 0.36724 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37242 0.37339 Eigenvalues --- 0.37586 0.44947 0.55082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.53543170D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.06149 -0.05951 -0.00340 0.00128 0.00014 Iteration 1 RMS(Cart)= 0.00001357 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 2.05543 0.00000 0.00000 0.00000 0.00000 2.05544 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R4 2.85780 0.00000 0.00000 0.00000 -0.00001 2.85779 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R7 2.05543 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85780 0.00000 0.00000 0.00000 -0.00001 2.85779 R9 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R10 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R11 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R13 2.87407 0.00000 0.00001 0.00001 0.00002 2.87409 R14 2.07411 0.00000 0.00000 0.00000 0.00001 2.07412 R15 2.07411 0.00000 0.00000 0.00000 0.00001 2.07412 R16 2.62042 0.00000 0.00000 0.00001 0.00001 2.62042 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92376 0.00000 0.00000 -0.00001 -0.00001 1.92375 A2 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A3 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A4 1.92139 0.00000 0.00000 -0.00001 -0.00001 1.92138 A5 1.89652 0.00000 0.00000 0.00001 0.00001 1.89653 A6 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A7 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92138 A8 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A9 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A10 1.92376 0.00000 0.00000 -0.00001 -0.00001 1.92375 A11 1.89652 0.00000 0.00000 0.00001 0.00001 1.89653 A12 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A13 1.92409 0.00000 0.00000 0.00000 0.00000 1.92410 A14 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A15 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A16 1.91668 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A18 1.89503 0.00000 0.00000 -0.00001 -0.00001 1.89502 A19 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A20 1.91599 0.00000 0.00000 0.00001 0.00000 1.91599 A21 1.91331 0.00000 0.00000 -0.00001 0.00000 1.91330 A22 1.91599 0.00000 0.00000 0.00001 0.00000 1.91599 A23 1.91331 0.00000 0.00000 0.00000 0.00000 1.91330 A24 1.89295 0.00000 0.00000 0.00000 -0.00001 1.89295 A25 1.85697 0.00000 0.00000 -0.00001 -0.00001 1.85696 A26 1.85697 0.00000 0.00000 -0.00001 -0.00001 1.85696 A27 1.85197 0.00000 0.00000 0.00000 0.00000 1.85197 A28 1.91684 0.00000 0.00001 0.00000 0.00001 1.91685 A29 1.98529 0.00000 0.00000 0.00001 0.00001 1.98530 A30 1.98529 0.00000 0.00000 0.00001 0.00001 1.98530 A31 1.92827 0.00000 0.00000 0.00001 0.00000 1.92827 D1 1.07579 0.00000 0.00001 -0.00003 -0.00002 1.07578 D2 -3.10213 0.00000 0.00001 -0.00001 -0.00001 -3.10214 D3 -1.02449 0.00000 0.00001 -0.00002 -0.00001 -1.02450 D4 -3.11481 0.00000 0.00001 -0.00002 -0.00002 -3.11483 D5 -1.00956 0.00000 0.00001 -0.00001 -0.00001 -1.00956 D6 1.06809 0.00000 0.00001 -0.00002 -0.00001 1.06808 D7 -1.02720 0.00000 0.00001 -0.00003 -0.00002 -1.02722 D8 1.07806 0.00000 0.00001 -0.00002 -0.00001 1.07805 D9 -3.12748 0.00000 0.00001 -0.00002 -0.00002 -3.12750 D10 1.02717 0.00000 -0.00001 0.00004 0.00004 1.02720 D11 -1.07809 0.00000 -0.00001 0.00003 0.00003 -1.07806 D12 3.12745 0.00000 0.00000 0.00004 0.00003 3.12748 D13 3.11478 0.00000 -0.00001 0.00004 0.00003 3.11481 D14 1.00952 0.00000 -0.00001 0.00003 0.00002 1.00954 D15 -1.06812 0.00000 0.00000 0.00003 0.00003 -1.06809 D16 -1.07583 0.00000 -0.00001 0.00004 0.00003 -1.07580 D17 3.10210 0.00000 -0.00001 0.00003 0.00002 3.10212 D18 1.02446 0.00000 -0.00001 0.00003 0.00003 1.02448 D19 1.03780 0.00000 0.00000 0.00000 0.00000 1.03780 D20 3.14076 0.00000 0.00000 0.00001 0.00001 3.14077 D21 -1.05231 0.00000 0.00000 0.00000 0.00001 -1.05231 D22 -3.14079 0.00000 0.00000 0.00000 0.00001 -3.14078 D23 -1.03783 0.00000 0.00000 0.00001 0.00002 -1.03782 D24 1.05228 0.00000 0.00000 0.00001 0.00001 1.05229 D25 -1.05149 0.00000 0.00000 0.00000 0.00000 -1.05149 D26 1.05146 0.00000 0.00000 0.00001 0.00001 1.05148 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 -3.11347 0.00000 0.00000 0.00001 0.00001 -3.11346 D29 -1.07015 0.00000 0.00000 0.00000 0.00001 -1.07015 D30 1.04978 0.00000 0.00000 0.00001 0.00001 1.04979 D31 1.07011 0.00000 0.00000 0.00001 0.00001 1.07012 D32 3.11343 0.00000 0.00000 0.00000 0.00001 3.11343 D33 -1.04982 0.00000 0.00000 0.00001 0.00001 -1.04982 D34 -1.02168 0.00000 0.00000 0.00001 0.00001 -1.02167 D35 1.02164 0.00000 0.00000 0.00000 0.00001 1.02164 D36 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D37 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D38 1.10609 0.00000 0.00000 0.00000 0.00001 1.10610 D39 -1.10625 0.00000 0.00000 -0.00001 -0.00001 -1.10626 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000049 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.869041D-10 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(1,13) 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(5,13) 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(9,13) 1.5062 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5209 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0976 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3867 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2233 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8614 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.5757 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0873 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.6626 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.3675 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0872 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.8614 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.3676 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2235 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.6626 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.5755 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2424 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.818 -DE/DX = 0.0 ! ! A15 A(10,9,13) 109.1774 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.8179 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.1774 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.5773 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.5605 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.778 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.6244 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.7781 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.6244 -DE/DX = 0.0 ! ! A24 A(9,13,14) 108.4582 -DE/DX = 0.0 ! ! A25 A(13,14,15) 106.3968 -DE/DX = 0.0 ! ! A26 A(13,14,16) 106.3967 -DE/DX = 0.0 ! ! A27 A(13,14,17) 106.1101 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.8269 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.749 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.749 -DE/DX = 0.0 ! ! A31 A(14,17,18) 110.4816 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 61.6385 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -177.7392 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -58.6989 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -178.4657 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) -57.8433 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 61.1969 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) -58.8542 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) 61.7681 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) -179.1916 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 58.8522 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -61.77 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) 179.1897 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) 178.4637 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) 57.8414 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) -61.1989 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -61.6404 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 177.7374 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 58.6971 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 59.4617 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 179.9522 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.293 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -179.9539 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -59.4634 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.2913 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) -60.2462 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) 60.2444 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) 179.9991 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -178.3887 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -61.3152 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 60.148 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) 61.3128 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 178.3863 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -60.1505 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.538 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 58.5355 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) 179.9987 -DE/DX = 0.0 ! ! D37 D(13,14,17,18) 179.9955 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) 63.3744 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) -63.3834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746643 1.141218 1.235474 2 1 0 -1.140613 2.155049 1.236034 3 1 0 -1.095261 0.600829 2.116194 4 1 0 0.342763 1.148216 1.207542 5 6 0 -0.746562 1.141135 -1.235432 6 1 0 0.342842 1.148168 -1.207414 7 1 0 -1.095093 0.600668 -2.116139 8 1 0 -1.140560 2.154956 -1.236100 9 6 0 -0.765410 -0.996679 0.000093 10 1 0 -1.133307 -1.500149 0.894693 11 1 0 -1.133273 -1.500219 -0.894481 12 1 0 0.324408 -0.992717 0.000113 13 7 0 -1.250447 0.429282 0.000028 14 6 0 -2.771313 0.420590 -0.000022 15 1 0 -3.077969 -0.130764 -0.898154 16 1 0 -3.078028 -0.130741 0.898103 17 8 0 -3.163697 1.750580 -0.000052 18 1 0 -4.128760 1.818811 -0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087689 0.000000 3 H 1.090515 1.786712 0.000000 4 H 1.089787 1.793022 1.786951 0.000000 5 C 2.470905 2.700267 3.412758 2.674846 0.000000 6 H 2.674832 3.030657 3.662525 2.414956 1.089787 7 H 3.412758 3.695299 4.232333 3.662526 1.090515 8 H 2.700280 2.472133 3.695299 3.030703 1.087689 9 C 2.469235 3.406130 2.671838 2.699363 2.469236 10 H 2.691182 3.671109 2.430560 3.048031 3.415170 11 H 3.415169 4.230855 3.671514 3.689362 2.691197 12 H 2.688298 3.685407 3.005437 2.458011 2.688285 13 N 1.512282 2.125570 2.128772 2.124447 1.512282 14 C 2.478920 2.682418 2.705552 3.418351 2.478919 15 H 3.406667 3.678729 3.681393 4.215585 2.677114 16 H 2.677135 3.015396 2.439325 3.665146 3.406666 17 O 2.782084 2.405072 3.174721 3.757178 2.782108 18 H 3.663963 3.251191 3.894166 4.680037 3.663934 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.793022 1.786714 0.000000 9 C 2.699382 2.671824 3.406129 0.000000 10 H 3.689370 3.671512 4.230853 1.090476 0.000000 11 H 3.048080 2.430561 3.671111 1.090476 1.789174 12 H 2.458018 3.005392 3.685404 1.089826 1.784010 13 N 2.124448 2.128772 2.125568 1.506195 2.129988 14 C 3.418351 2.705567 2.682399 2.456074 2.678212 15 H 3.665140 2.439319 3.015340 2.627658 2.978460 16 H 4.215585 3.681392 3.678724 2.627636 2.378493 17 O 3.757184 3.174783 2.405081 3.646809 3.935770 18 H 4.680006 3.894149 3.251137 4.386240 4.559494 11 12 13 14 15 11 H 0.000000 12 H 1.784010 0.000000 13 N 2.129988 2.121850 0.000000 14 C 2.678197 3.403077 1.520891 0.000000 15 H 2.378500 3.622985 2.111923 1.097574 0.000000 16 H 2.978406 3.622977 2.111923 1.097574 1.796257 17 O 3.935774 4.437630 2.325157 1.386664 2.086478 18 H 4.559465 5.266441 3.196166 1.948764 2.389854 16 17 18 16 H 0.000000 17 O 2.086478 0.000000 18 H 2.389908 0.967472 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 0.414641 -0.873846 -1.235460 2 1 0 -0.472094 -1.503740 -1.236020 3 1 0 0.420802 -0.230793 -2.116181 4 1 0 1.320531 -1.479005 -1.207529 5 6 0 0.414754 -0.873821 1.235445 6 1 0 1.320624 -1.479007 1.207428 7 1 0 0.421031 -0.230751 2.116153 8 1 0 -0.471998 -1.503691 1.236113 9 6 0 1.575090 0.921792 -0.000080 10 1 0 1.544841 1.544620 -0.894679 11 1 0 1.544908 1.544660 0.894495 12 1 0 2.482995 0.318942 -0.000100 13 7 0 0.385583 -0.002165 -0.000014 14 6 0 -0.879680 0.841767 0.000036 15 1 0 -0.832445 1.470892 0.898167 16 1 0 -0.832507 1.470905 -0.898089 17 8 0 -1.939018 -0.053018 0.000065 18 1 0 -2.782458 0.420914 0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734166 2.7358299 2.7259223 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34189 -14.64139 -10.46951 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91706 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66103 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57100 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06442 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75322 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16079 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41966 1.44995 1.56041 1.62154 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67054 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76668 1.79020 1.82915 Alpha virt. eigenvalues -- 1.82932 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91982 1.92636 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15815 2.21489 Alpha virt. eigenvalues -- 2.23424 2.23956 2.35181 2.37440 2.40694 Alpha virt. eigenvalues -- 2.43395 2.45105 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83453 2.98219 3.04610 3.05590 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32485 3.83874 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939499 0.390759 0.387622 0.390355 -0.046389 -0.003538 2 H 0.390759 0.467673 -0.021473 -0.021765 -0.002389 -0.000407 3 H 0.387622 -0.021473 0.510637 -0.024496 0.003830 0.000046 4 H 0.390355 -0.021765 -0.024496 0.505810 -0.003538 0.003267 5 C -0.046389 -0.002389 0.003830 -0.003538 4.939501 0.390355 6 H -0.003538 -0.000407 0.000046 0.003267 0.390355 0.505809 7 H 0.003830 0.000030 -0.000202 0.000046 0.387623 -0.024496 8 H -0.002389 0.002611 0.000030 -0.000407 0.390759 -0.021765 9 C -0.042129 0.003522 -0.002980 -0.003228 -0.042128 -0.003228 10 H -0.003441 0.000012 0.003297 -0.000392 0.004010 0.000021 11 H 0.004010 -0.000179 0.000014 0.000021 -0.003441 -0.000392 12 H -0.003016 0.000018 -0.000422 0.003154 -0.003015 0.003154 13 N 0.228409 -0.027520 -0.029483 -0.029382 0.228408 -0.029382 14 C -0.038960 -0.005758 -0.002213 0.003904 -0.038959 0.003904 15 H 0.005102 0.000275 -0.000080 -0.000136 -0.007941 -0.000082 16 H -0.007941 -0.000192 0.004100 -0.000082 0.005102 -0.000136 17 O -0.002415 0.010293 -0.000690 0.000195 -0.002416 0.000195 18 H 0.000177 -0.000243 -0.000026 0.000000 0.000177 0.000000 7 8 9 10 11 12 1 C 0.003830 -0.002389 -0.042129 -0.003441 0.004010 -0.003016 2 H 0.000030 0.002611 0.003522 0.000012 -0.000179 0.000018 3 H -0.000202 0.000030 -0.002980 0.003297 0.000014 -0.000422 4 H 0.000046 -0.000407 -0.003228 -0.000392 0.000021 0.003154 5 C 0.387623 0.390759 -0.042128 0.004010 -0.003441 -0.003015 6 H -0.024496 -0.021765 -0.003228 0.000021 -0.000392 0.003154 7 H 0.510638 -0.021473 -0.002980 0.000014 0.003296 -0.000422 8 H -0.021473 0.467675 0.003522 -0.000179 0.000012 0.000018 9 C -0.002980 0.003522 4.919856 0.389000 0.389000 0.392239 10 H 0.000014 -0.000179 0.389000 0.502753 -0.023731 -0.022780 11 H 0.003296 0.000012 0.389000 -0.023731 0.502754 -0.022781 12 H -0.000422 0.000018 0.392239 -0.022780 -0.022781 0.493765 13 N -0.029483 -0.027521 0.240340 -0.028894 -0.028894 -0.028205 14 C -0.002214 -0.005758 -0.041647 -0.003426 -0.003426 0.003578 15 H 0.004100 -0.000192 -0.001168 -0.000774 0.004545 -0.000104 16 H -0.000080 0.000275 -0.001167 0.004545 -0.000774 -0.000104 17 O -0.000690 0.010294 0.002133 0.000007 0.000007 -0.000078 18 H -0.000026 -0.000243 -0.000130 -0.000003 -0.000003 0.000004 13 14 15 16 17 18 1 C 0.228409 -0.038960 0.005102 -0.007941 -0.002415 0.000177 2 H -0.027520 -0.005758 0.000275 -0.000192 0.010293 -0.000243 3 H -0.029483 -0.002213 -0.000080 0.004100 -0.000690 -0.000026 4 H -0.029382 0.003904 -0.000136 -0.000082 0.000195 0.000000 5 C 0.228408 -0.038959 -0.007941 0.005102 -0.002416 0.000177 6 H -0.029382 0.003904 -0.000082 -0.000136 0.000195 0.000000 7 H -0.029483 -0.002214 0.004100 -0.000080 -0.000690 -0.000026 8 H -0.027521 -0.005758 -0.000192 0.000275 0.010294 -0.000243 9 C 0.240340 -0.041647 -0.001168 -0.001167 0.002133 -0.000130 10 H -0.028894 -0.003426 -0.000774 0.004545 0.000007 -0.000003 11 H -0.028894 -0.003426 0.004545 -0.000774 0.000007 -0.000003 12 H -0.028205 0.003578 -0.000104 -0.000104 -0.000078 0.000004 13 N 6.878200 0.221571 -0.036487 -0.036490 -0.060063 0.004694 14 C 0.221571 4.703077 0.385495 0.385496 0.251843 -0.019186 15 H -0.036487 0.385495 0.577871 -0.046735 -0.035976 -0.002099 16 H -0.036490 0.385496 -0.046735 0.577871 -0.035978 -0.002097 17 O -0.060063 0.251843 -0.035976 -0.035978 8.082743 0.299672 18 H 0.004694 -0.019186 -0.002099 -0.002097 0.299672 0.356671 Mulliken charges: 1 1 C -0.199546 2 H 0.204734 3 H 0.172488 4 H 0.176673 5 C -0.199547 6 H 0.176674 7 H 0.172487 8 H 0.204732 9 C -0.198827 10 H 0.179960 11 H 0.179960 12 H 0.184997 13 N -0.409820 14 C 0.202678 15 H 0.154385 16 H 0.154385 17 O -0.519075 18 H 0.362662 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354348 5 C 0.354346 9 C 0.346090 13 N -0.409820 14 C 0.511448 17 O -0.156413 Electronic spatial extent (au): = 601.2118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8161 Y= 1.3514 Z= 0.0001 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3514 ZZ= -31.3130 XY= -3.2062 XZ= -0.0007 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2949 YY= -1.6667 ZZ= -2.6282 XY= -3.2062 XZ= -0.0007 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7945 YYY= 0.1126 ZZZ= 0.0000 XYY= -0.8882 XXY= 9.3875 XXZ= 0.0022 XZZ= 0.5615 YZZ= -1.1625 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4730 YYYY= -186.6341 ZZZZ= -177.3298 XXXY= -21.9659 XXXZ= -0.0050 YYYX= -0.4785 YYYZ= 0.0002 ZZZX= 0.0037 ZZZY= 0.0000 XXYY= -77.1473 XXZZ= -90.6025 YYZZ= -56.1541 XXYZ= 0.0012 YYXZ= 0.0007 ZZXY= -0.5375 N-N= 2.860253091494D+02 E-N=-1.234263392209D+03 KE= 2.866392663765D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 05-Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conv er=9 int=ultrafine\\ohcation\\1,1\C,-0.7466432406,1.1412180629,1.23547 36202\H,-1.1406130453,2.1550494333,1.2360336568\H,-1.0952611013,0.6008 293785,2.1161944096\H,0.3427630028,1.1482164488,1.2075424814\C,-0.7465 622099,1.1411352393,-1.2354318308\H,0.3428416093,1.14816798,-1.2074139 721\H,-1.0950925301,0.6006678444,-2.1161389613\H,-1.1405604588,2.15495 57987,-1.236099809\C,-0.7654103506,-0.9966791038,0.0000931361\H,-1.133 3072035,-1.5001486313,0.8946927369\H,-1.1332727491,-1.5002186778,-0.89 44814749\H,0.324408261,-0.9927172016,0.0001132692\N,-1.2504467335,0.42 92816072,0.000027936\C,-2.7713132799,0.4205904354,-0.0000224708\H,-3.0 779689418,-0.1307636737,-0.8981537987\H,-3.0780278469,-0.1307411202,0. 8981029177\O,-3.1636966701,1.7505804573,-0.0000518266\H,-4.1287601516, 1.8188108327,-0.0001553299\\Version=ES64L-G09RevD.01\State=1-A\HF=-289 .3932191\RMSD=9.763e-10\RMSF=1.548e-06\Dipole=-0.0243748,-0.6206075,-0 .0000404\Quadrupole=4.0419286,-2.0879085,-1.9540202,-1.0953118,0.00050 94,-0.0001625\PG=C01 [X(C4H12N1O1)]\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 21 minutes 51.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 21:29:18 2014.