Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66350/Gau-25763.inp -scrdir=/home/scan-user-1/run/66350/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963764.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- (NMe3CH2CN)+ opt ecm10 ---------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.79978 0.72829 0. H -1.18833 1.77495 0. H -1.18835 0.20409 -0.90591 H -1.19168 0.20593 0.90579 C 1.24743 -0.68834 -0.03455 C 1.24706 1.46869 1.20842 H 2.36357 -0.68301 -0.06054 H 0.91776 -1.25325 0.87051 H 0.87273 -1.22268 -0.94039 H 0.91675 0.96925 2.15099 H 2.3632 1.48816 1.19125 H 0.87253 2.52043 1.21597 C 1.19805 1.45844 -1.26667 H 2.26783 1.46948 -1.28537 H 0.83104 2.46351 -1.26111 N 0.71429 0.72829 0. C 0.67036 0.72615 -2.51442 N 0.27287 0.17456 -3.45429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,16) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,16) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,16) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,16) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,16) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,16) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,16) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,16) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,16) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,16) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,16) 110.3667 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4713 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,16,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,16,13) 108.3085 estimate D2E/DX2 ! ! A28 A(5,16,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,16,13) 108.3146 estimate D2E/DX2 ! ! A30 A(6,16,13) 108.3057 estimate D2E/DX2 ! ! A31 L(13,17,18,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,17,18,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,16,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,16,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,16,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,16,13) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,16,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,16,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,16,13) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,16,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,16,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,16,13) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,16,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,16,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,16,13) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,16,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,16,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,16,13) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,16,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,16,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,16,13) 60.0009 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 179.9873 estimate D2E/DX2 ! ! D29 D(14,13,16,5) -59.9976 estimate D2E/DX2 ! ! D30 D(14,13,16,6) 59.9957 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 59.9873 estimate D2E/DX2 ! ! D32 D(15,13,16,5) -179.9976 estimate D2E/DX2 ! ! D33 D(15,13,16,6) -60.0043 estimate D2E/DX2 ! ! D34 D(17,13,16,1) -60.0127 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 60.0024 estimate D2E/DX2 ! ! D36 D(17,13,16,6) 179.9957 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799782 0.728291 0.000000 2 1 0 -1.188332 1.774946 0.000000 3 1 0 -1.188348 0.204090 -0.905912 4 1 0 -1.191678 0.205929 0.905788 5 6 0 1.247432 -0.688336 -0.034548 6 6 0 1.247058 1.468690 1.208422 7 1 0 2.363573 -0.683008 -0.060536 8 1 0 0.917765 -1.253249 0.870507 9 1 0 0.872733 -1.222679 -0.940387 10 1 0 0.916752 0.969254 2.150986 11 1 0 2.363204 1.488161 1.191249 12 1 0 0.872535 2.520428 1.215971 13 6 0 1.198052 1.458440 -1.266670 14 1 0 2.267832 1.469476 -1.285368 15 1 0 0.831040 2.463513 -1.261114 16 7 0 0.714286 0.728291 0.000000 17 6 0 0.670358 0.726150 -2.514425 18 7 0 0.272874 0.174556 -3.454292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 C 2.475664 2.720195 2.720009 3.463982 2.475724 14 H 3.407607 3.700075 3.700050 4.285549 2.694795 15 H 2.694621 2.478386 3.051080 3.726062 3.407638 16 N 1.514068 2.171507 2.171515 2.173939 1.514025 17 C 2.912670 3.298035 2.512897 3.928825 2.912657 18 N 3.659146 4.077806 2.937734 4.599586 3.659097 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 C 2.475598 2.720109 3.464007 2.720421 3.463929 14 H 2.694619 2.478420 3.726085 3.051723 3.726147 15 H 2.694689 3.700086 4.285516 3.700353 3.725934 16 N 1.514041 2.171538 2.173865 2.171570 2.173890 17 C 3.839731 3.297616 3.928994 2.513262 4.678233 18 N 4.936063 4.077255 4.599825 2.937994 5.697829 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 2.720262 2.719796 0.000000 14 H 2.478523 3.050910 1.070000 0.000000 15 H 3.051708 2.478086 1.070000 1.747303 0.000000 16 N 2.171499 2.171493 1.540000 2.148263 2.148263 17 C 4.144684 4.144413 1.540000 2.148263 2.148263 18 N 5.260806 5.260614 2.700000 3.218836 3.218835 16 17 18 16 N 0.000000 17 C 2.514809 0.000000 18 N 3.526131 1.160000 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.535462 -0.871982 1.246974 2 1 0 0.628613 -0.236926 2.160476 3 1 0 -0.465953 -1.365458 1.256812 4 1 0 1.320563 -1.665049 1.286434 5 6 0 0.535451 -0.877860 -1.242820 6 6 0 2.037443 0.671729 -0.001640 7 1 0 0.627991 -0.247118 -2.159377 8 1 0 1.320929 -1.670743 -1.278748 9 1 0 -0.465731 -1.371871 -1.250153 10 1 0 2.868231 -0.074429 0.000622 11 1 0 2.140489 1.312525 -0.910055 12 1 0 2.140166 1.317492 0.903299 13 6 0 -0.409872 1.044876 -0.002392 14 1 0 -0.314291 1.653217 -0.877426 15 1 0 -0.314300 1.657185 0.869872 16 7 0 0.694835 -0.028072 0.000050 17 6 0 -1.789694 0.360999 -0.000846 18 7 0 -2.829041 -0.154128 0.000319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4496340 1.7199138 1.7139390 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9000076274 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286886. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384098457 A.U. after 13 cycles Convg = 0.9354D-08 -V/T = 2.0113 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.67335 -14.51321 -10.47494 -10.43633 -10.42981 Alpha occ. eigenvalues -- -10.42980 -10.40528 -1.21134 -1.07481 -0.96277 Alpha occ. eigenvalues -- -0.93326 -0.93070 -0.82738 -0.73257 -0.72175 Alpha occ. eigenvalues -- -0.71518 -0.66512 -0.65050 -0.60995 -0.60309 Alpha occ. eigenvalues -- -0.59102 -0.58658 -0.58548 -0.58282 -0.52304 Alpha occ. eigenvalues -- -0.50691 -0.50075 Alpha virt. eigenvalues -- -0.17745 -0.13498 -0.12310 -0.08775 -0.08123 Alpha virt. eigenvalues -- -0.08032 -0.06606 -0.04274 -0.04241 -0.04191 Alpha virt. eigenvalues -- -0.03877 -0.02977 -0.02127 -0.00086 0.00112 Alpha virt. eigenvalues -- 0.01807 0.01833 0.02610 0.17809 0.27966 Alpha virt. eigenvalues -- 0.28048 0.28958 0.30157 0.35058 0.35855 Alpha virt. eigenvalues -- 0.39284 0.42526 0.44958 0.47104 0.48352 Alpha virt. eigenvalues -- 0.51933 0.52155 0.55042 0.57945 0.59473 Alpha virt. eigenvalues -- 0.60766 0.62159 0.62165 0.63905 0.66246 Alpha virt. eigenvalues -- 0.67833 0.67901 0.69578 0.71114 0.71916 Alpha virt. eigenvalues -- 0.72773 0.73759 0.76018 0.76263 0.78893 Alpha virt. eigenvalues -- 0.80678 0.82438 0.99925 1.03529 1.09666 Alpha virt. eigenvalues -- 1.22171 1.22676 1.25449 1.26603 1.28863 Alpha virt. eigenvalues -- 1.30040 1.35145 1.37708 1.44367 1.50755 Alpha virt. eigenvalues -- 1.53578 1.58078 1.59736 1.60253 1.61175 Alpha virt. eigenvalues -- 1.62955 1.64345 1.66426 1.67527 1.74369 Alpha virt. eigenvalues -- 1.77596 1.81412 1.81517 1.82690 1.82715 Alpha virt. eigenvalues -- 1.83382 1.84470 1.87135 1.87575 1.88180 Alpha virt. eigenvalues -- 1.90259 1.91005 1.93920 1.96396 2.07645 Alpha virt. eigenvalues -- 2.09886 2.10889 2.14740 2.17343 2.20020 Alpha virt. eigenvalues -- 2.30027 2.34371 2.36866 2.42101 2.43143 Alpha virt. eigenvalues -- 2.44913 2.46276 2.47178 2.48273 2.52480 Alpha virt. eigenvalues -- 2.59870 2.60989 2.62581 2.63527 2.66895 Alpha virt. eigenvalues -- 2.67011 2.69063 2.72400 2.77426 2.88501 Alpha virt. eigenvalues -- 2.95785 2.96031 2.96155 3.14934 3.16423 Alpha virt. eigenvalues -- 3.16835 3.17820 3.20583 3.21135 3.26778 Alpha virt. eigenvalues -- 3.31065 3.88578 3.96080 4.04745 4.29330 Alpha virt. eigenvalues -- 4.31893 4.32604 4.51362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981518 0.383518 0.382539 0.384012 -0.042811 -0.042182 2 H 0.383518 0.500647 -0.022035 -0.022667 0.003297 -0.002462 3 H 0.382539 -0.022035 0.470162 -0.020445 -0.002659 0.003112 4 H 0.384012 -0.022667 -0.020445 0.491766 -0.002591 -0.002271 5 C -0.042811 0.003297 -0.002659 -0.002591 4.981504 -0.042187 6 C -0.042182 -0.002462 0.003112 -0.002271 -0.042187 4.947371 7 H 0.003297 -0.000151 0.000033 0.000009 0.383518 -0.002466 8 H -0.002593 0.000009 -0.000254 0.002654 0.384011 -0.002269 9 H -0.002657 0.000033 0.002201 -0.000255 0.382541 0.003112 10 H -0.002471 -0.000281 -0.000018 0.002418 -0.002473 0.386474 11 H 0.003352 0.000009 -0.000139 0.000010 -0.002595 0.384323 12 H -0.002596 0.002739 0.000023 -0.000301 0.003353 0.384316 13 C -0.044892 -0.001712 -0.006391 0.003628 -0.044882 -0.043967 14 H 0.003486 0.000043 0.000127 -0.000133 -0.002318 -0.001544 15 H -0.002317 0.002835 -0.000280 -0.000046 0.003485 -0.001548 16 N 0.229651 -0.028115 -0.026306 -0.026334 0.229647 0.232999 17 C -0.007359 -0.001036 0.010560 0.000192 -0.007350 0.003510 18 N -0.002124 -0.000010 0.002422 0.000030 -0.002122 -0.000041 7 8 9 10 11 12 1 C 0.003297 -0.002593 -0.002657 -0.002471 0.003352 -0.002596 2 H -0.000151 0.000009 0.000033 -0.000281 0.000009 0.002739 3 H 0.000033 -0.000254 0.002201 -0.000018 -0.000139 0.000023 4 H 0.000009 0.002654 -0.000255 0.002418 0.000010 -0.000301 5 C 0.383518 0.384011 0.382541 -0.002473 -0.002595 0.003353 6 C -0.002466 -0.002269 0.003112 0.386474 0.384323 0.384316 7 H 0.500643 -0.022665 -0.022041 -0.000280 0.002739 0.000009 8 H -0.022665 0.491784 -0.020446 0.002418 -0.000302 0.000011 9 H -0.022041 -0.020446 0.470170 -0.000018 0.000024 -0.000139 10 H -0.000280 0.002418 -0.000018 0.486347 -0.022200 -0.022207 11 H 0.002739 -0.000302 0.000024 -0.022200 0.498859 -0.023591 12 H 0.000009 0.000011 -0.000139 -0.022207 -0.023591 0.498888 13 C -0.001710 0.003629 -0.006387 0.003199 -0.002932 -0.002931 14 H 0.002834 -0.000046 -0.000279 -0.000044 0.002875 -0.000354 15 H 0.000043 -0.000133 0.000127 -0.000044 -0.000353 0.002877 16 N -0.028111 -0.026341 -0.026301 -0.025651 -0.027179 -0.027179 17 C -0.001038 0.000192 0.010550 -0.000152 0.000076 0.000077 18 N -0.000010 0.000030 0.002420 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 C -0.044892 0.003486 -0.002317 0.229651 -0.007359 -0.002124 2 H -0.001712 0.000043 0.002835 -0.028115 -0.001036 -0.000010 3 H -0.006391 0.000127 -0.000280 -0.026306 0.010560 0.002422 4 H 0.003628 -0.000133 -0.000046 -0.026334 0.000192 0.000030 5 C -0.044882 -0.002318 0.003485 0.229647 -0.007350 -0.002122 6 C -0.043967 -0.001544 -0.001548 0.232999 0.003510 -0.000041 7 H -0.001710 0.002834 0.000043 -0.028111 -0.001038 -0.000010 8 H 0.003629 -0.000046 -0.000133 -0.026341 0.000192 0.000030 9 H -0.006387 -0.000279 0.000127 -0.026301 0.010550 0.002420 10 H 0.003199 -0.000044 -0.000044 -0.025651 -0.000152 0.000000 11 H -0.002932 0.002875 -0.000353 -0.027179 0.000076 0.000001 12 H -0.002931 -0.000354 0.002877 -0.027179 0.000077 0.000001 13 C 5.018456 0.388246 0.388246 0.226421 0.268293 -0.064053 14 H 0.388246 0.463377 -0.021867 -0.028357 -0.027104 -0.000172 15 H 0.388246 -0.021867 0.463375 -0.028355 -0.027101 -0.000172 16 N 0.226421 -0.028357 -0.028355 6.816825 -0.034810 -0.000577 17 C 0.268293 -0.027104 -0.027101 -0.034810 4.697073 0.775347 18 N -0.064053 -0.000172 -0.000172 -0.000577 0.775347 6.681387 Mulliken atomic charges: 1 1 C -0.219371 2 H 0.185339 3 H 0.207347 4 H 0.190322 5 C -0.219370 6 C -0.204278 7 H 0.185346 8 H 0.190312 9 H 0.207345 10 H 0.194984 11 H 0.187023 12 H 0.187006 13 C -0.080258 14 H 0.221228 15 H 0.221228 16 N -0.401927 17 C 0.340082 18 N -0.392358 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.363637 5 C 0.363633 6 C 0.364736 13 C 0.362198 16 N -0.401927 17 C 0.340082 18 N -0.392358 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 815.0817 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7845 Y= 0.9816 Z= -0.0021 Tot= 5.8672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8615 YY= -33.5738 ZZ= -34.4550 XY= -1.5388 XZ= 0.0036 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5648 YY= 2.7230 ZZ= 1.8418 XY= -1.5388 XZ= 0.0036 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.3950 YYY= 1.3560 ZZZ= 0.0094 XYY= 5.5949 XXY= 5.2162 XXZ= -0.0109 XZZ= 5.7457 YZZ= -1.5185 YYZ= -0.0096 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.8310 YYYY= -187.2844 ZZZZ= -181.0985 XXXY= -6.9967 XXXZ= 0.0160 YYYX= -4.0304 YYYZ= 0.0466 ZZZX= -0.0015 ZZZY= -0.0335 XXYY= -128.7468 XXZZ= -137.9700 YYZZ= -55.8653 XXYZ= -0.0240 YYXZ= 0.0121 ZZXY= 0.2569 N-N= 3.129000076274D+02 E-N=-1.323842945801D+03 KE= 3.029724645657D+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 -0.023813283 -0.001995801 0.003095246 2 1 0.009277022 -0.013462289 0.000257343 3 1 0.009224944 0.007041104 0.012589506 4 1 0.010176963 0.006940237 -0.011573431 5 6 0.006595967 -0.023063585 0.002579858 6 6 0.007473733 0.010419447 0.016644260 7 1 -0.015859177 0.003941061 0.000696565 8 1 0.002646952 0.012151690 -0.011459076 9 1 0.003622336 0.010929610 0.012679326 10 1 0.002588600 0.004115245 -0.016436705 11 1 -0.015820517 -0.002476209 -0.002763160 12 1 0.003184346 -0.015637393 -0.003079296 13 6 -0.024693845 -0.035016870 -0.028085525 14 1 0.015210923 -0.001800875 0.001431530 15 1 -0.007010963 0.013573289 0.001804653 16 7 0.002196898 0.003397054 -0.008444118 17 6 0.014792920 0.020673406 0.028950343 18 7 0.000206181 0.000270878 0.001112680 ------------------------------------------------------------------- Cartesian Forces: Max 0.035016870 RMS 0.012758945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039461705 RMS 0.007689722 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04327 Eigenvalues --- 0.04867 0.04867 0.04948 0.04951 0.05532 Eigenvalues --- 0.05532 0.05532 0.05544 0.05544 0.05544 Eigenvalues --- 0.05715 0.05972 0.14375 0.14376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.28519 0.30945 0.30948 Eigenvalues --- 0.30949 0.31903 0.31905 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31927 Eigenvalues --- 0.37230 0.37230 1.27794 RFO step: Lambda=-1.71636572D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05158000 RMS(Int)= 0.00094786 Iteration 2 RMS(Cart)= 0.00136026 RMS(Int)= 0.00023130 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00023130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01585 0.00000 -0.04711 -0.04711 2.06267 R2 2.10977 -0.01673 0.00000 -0.04973 -0.04973 2.06004 R3 2.11015 -0.01621 0.00000 -0.04820 -0.04820 2.06195 R4 2.86117 -0.00486 0.00000 -0.01489 -0.01489 2.84628 R5 2.10980 -0.01585 0.00000 -0.04712 -0.04712 2.06268 R6 2.11018 -0.01622 0.00000 -0.04824 -0.04824 2.06195 R7 2.10979 -0.01673 0.00000 -0.04974 -0.04974 2.06005 R8 2.86109 -0.00486 0.00000 -0.01488 -0.01488 2.84621 R9 2.11021 -0.01648 0.00000 -0.04901 -0.04901 2.06120 R10 2.10978 -0.01582 0.00000 -0.04702 -0.04702 2.06276 R11 2.10980 -0.01582 0.00000 -0.04703 -0.04703 2.06277 R12 2.86112 -0.00715 0.00000 -0.02190 -0.02190 2.83922 R13 2.02201 0.01517 0.00000 0.03894 0.03894 2.06095 R14 2.02201 0.01516 0.00000 0.03894 0.03894 2.06094 R15 2.91018 -0.00584 0.00000 -0.01933 -0.01933 2.89085 R16 2.91018 -0.03946 0.00000 -0.13052 -0.13052 2.77966 R17 2.19208 -0.00110 0.00000 -0.00085 -0.00085 2.19123 A1 1.89552 0.00412 0.00000 0.02586 0.02572 1.92124 A2 1.89274 0.00453 0.00000 0.02327 0.02281 1.91555 A3 1.92626 -0.00398 0.00000 -0.02235 -0.02264 1.90361 A4 1.89274 0.00445 0.00000 0.02486 0.02455 1.91729 A5 1.92627 -0.00322 0.00000 -0.01697 -0.01720 1.90908 A6 1.92939 -0.00547 0.00000 -0.03220 -0.03258 1.89681 A7 1.89275 0.00453 0.00000 0.02327 0.02280 1.91555 A8 1.89538 0.00414 0.00000 0.02595 0.02581 1.92120 A9 1.92634 -0.00399 0.00000 -0.02241 -0.02270 1.90364 A10 1.89272 0.00446 0.00000 0.02489 0.02458 1.91730 A11 1.92932 -0.00546 0.00000 -0.03215 -0.03254 1.89679 A12 1.92639 -0.00324 0.00000 -0.01707 -0.01729 1.90910 A13 1.89283 0.00436 0.00000 0.02304 0.02266 1.91549 A14 1.89272 0.00437 0.00000 0.02311 0.02273 1.91545 A15 1.92932 -0.00544 0.00000 -0.03232 -0.03269 1.89663 A16 1.89551 0.00406 0.00000 0.02606 0.02595 1.92146 A17 1.92628 -0.00346 0.00000 -0.01876 -0.01900 1.90728 A18 1.92626 -0.00346 0.00000 -0.01873 -0.01897 1.90729 A19 1.91063 0.00303 0.00000 0.01279 0.01241 1.92304 A20 1.91063 -0.00404 0.00000 -0.02186 -0.02196 1.88867 A21 1.91063 -0.00121 0.00000 -0.00061 -0.00044 1.91020 A22 1.91063 -0.00404 0.00000 -0.02183 -0.02192 1.88871 A23 1.91063 -0.00121 0.00000 -0.00059 -0.00042 1.91022 A24 1.91063 0.00747 0.00000 0.03209 0.03226 1.94289 A25 1.93065 -0.00174 0.00000 -0.01005 -0.01109 1.91956 A26 1.93038 -0.00052 0.00000 -0.01788 -0.01802 1.91236 A27 1.89034 0.00254 0.00000 0.03103 0.03089 1.92123 A28 1.93036 -0.00051 0.00000 -0.01785 -0.01800 1.91236 A29 1.89045 0.00252 0.00000 0.03093 0.03079 1.92124 A30 1.89029 -0.00217 0.00000 -0.01408 -0.01369 1.87660 A31 3.14159 -0.00070 0.00000 -0.01065 -0.01065 3.13094 A32 3.14159 0.00041 0.00000 0.00618 0.00618 3.14777 D1 -3.11721 -0.00221 0.00000 -0.03323 -0.03300 3.13298 D2 1.02109 -0.00001 0.00000 0.00878 0.00876 1.02985 D3 -1.04789 0.00139 0.00000 0.01744 0.01750 -1.03038 D4 -1.02184 -0.00171 0.00000 -0.02632 -0.02624 -1.04808 D5 3.11646 0.00049 0.00000 0.01569 0.01553 3.13198 D6 1.04748 0.00189 0.00000 0.02434 0.02427 1.07175 D7 1.07207 -0.00177 0.00000 -0.02705 -0.02695 1.04512 D8 -1.07281 0.00044 0.00000 0.01496 0.01481 -1.05800 D9 3.14140 0.00184 0.00000 0.02362 0.02355 -3.11824 D10 3.11664 0.00222 0.00000 0.03328 0.03305 -3.13349 D11 -1.02164 0.00001 0.00000 -0.00875 -0.00872 -1.03037 D12 1.04738 -0.00139 0.00000 -0.01745 -0.01751 1.02987 D13 -1.07261 0.00177 0.00000 0.02709 0.02700 -1.04562 D14 1.07229 -0.00044 0.00000 -0.01494 -0.01478 1.05751 D15 3.14132 -0.00184 0.00000 -0.02364 -0.02357 3.11775 D16 1.02132 0.00172 0.00000 0.02636 0.02627 1.04759 D17 -3.11697 -0.00049 0.00000 -0.01566 -0.01550 -3.13247 D18 -1.04794 -0.00189 0.00000 -0.02436 -0.02429 -1.07223 D19 1.07204 -0.00146 0.00000 -0.01865 -0.01869 1.05335 D20 -1.07301 0.00146 0.00000 0.01882 0.01887 -1.05415 D21 3.14105 0.00001 0.00000 0.00014 0.00014 3.14119 D22 -3.11716 -0.00177 0.00000 -0.02287 -0.02284 -3.14000 D23 1.02097 0.00116 0.00000 0.01460 0.01472 1.03569 D24 -1.04815 -0.00030 0.00000 -0.00408 -0.00401 -1.05216 D25 -1.02180 -0.00116 0.00000 -0.01453 -0.01465 -1.03645 D26 3.11633 0.00176 0.00000 0.02294 0.02291 3.13924 D27 1.04721 0.00031 0.00000 0.00426 0.00418 1.05139 D28 3.14137 -0.00103 0.00000 -0.01731 -0.01750 3.12387 D29 -1.04716 -0.00021 0.00000 0.00617 0.00667 -1.04049 D30 1.04712 -0.00062 0.00000 -0.00558 -0.00543 1.04169 D31 1.04698 0.00021 0.00000 -0.00622 -0.00672 1.04025 D32 -3.14155 0.00103 0.00000 0.01725 0.01744 -3.12411 D33 -1.04727 0.00062 0.00000 0.00550 0.00535 -1.04192 D34 -1.04742 -0.00041 0.00000 -0.01179 -0.01213 -1.05955 D35 1.04724 0.00041 0.00000 0.01169 0.01203 1.05927 D36 3.14152 0.00000 0.00000 -0.00006 -0.00006 3.14145 Item Value Threshold Converged? Maximum Force 0.039462 0.000450 NO RMS Force 0.007690 0.000300 NO Maximum Displacement 0.149733 0.001800 NO RMS Displacement 0.051185 0.001200 NO Predicted change in Energy=-9.183348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799481 0.708541 0.019375 2 1 0 -1.162026 1.738091 0.020384 3 1 0 -1.184099 0.177171 -0.851312 4 1 0 -1.119324 0.204060 0.932490 5 6 0 1.229229 -0.695289 -0.014960 6 6 0 1.240453 1.460193 1.166395 7 1 0 2.320226 -0.671625 -0.039081 8 1 0 0.891140 -1.186680 0.898719 9 1 0 0.847162 -1.228862 -0.885428 10 1 0 0.905184 0.954251 2.072669 11 1 0 2.331357 1.464848 1.128640 12 1 0 0.860424 2.483388 1.153142 13 6 0 1.190358 1.447609 -1.278763 14 1 0 2.280929 1.451630 -1.271039 15 1 0 0.810087 2.469254 -1.246299 16 7 0 0.706027 0.717032 -0.025016 17 6 0 0.711741 0.785541 -2.501971 18 7 0 0.327964 0.253791 -3.458272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091519 0.000000 3 H 1.090128 1.787963 0.000000 4 H 1.091137 1.785220 1.785180 0.000000 5 C 2.467302 3.411845 2.699041 2.687414 0.000000 6 C 2.458041 2.676280 3.405251 2.683492 2.458013 7 H 3.411869 4.235132 3.696008 3.679848 1.091521 8 H 2.687621 3.679843 3.037978 2.444844 1.091136 9 H 2.698821 3.695963 2.470651 3.037295 1.090133 10 H 2.679976 3.016560 3.676767 2.441603 2.680332 11 H 3.406555 3.675135 4.235180 3.679030 2.681175 12 H 2.681566 2.434935 3.676485 3.027115 3.406533 13 C 2.488141 2.702937 2.726678 3.430843 2.488116 14 H 3.421444 3.688329 3.715755 4.239539 2.700569 15 H 2.700509 2.455262 3.063729 3.687933 3.421434 16 N 1.506186 2.129376 2.132320 2.124115 1.506151 17 C 2.940563 3.283387 2.586310 3.935282 2.940387 18 N 3.684014 4.065005 3.014705 4.623409 3.683670 6 7 8 9 10 6 C 0.000000 7 H 2.676514 0.000000 8 H 2.683208 1.785227 0.000000 9 H 3.405242 1.787942 1.785187 0.000000 10 H 1.090741 3.017499 2.441709 3.676913 0.000000 11 H 1.091567 2.434792 3.026167 3.676327 1.784901 12 H 1.091571 3.675122 3.679004 4.235180 1.784879 13 C 2.445703 2.702696 3.430807 2.726902 3.399532 14 H 2.650235 2.455092 3.687823 3.064217 3.649718 15 H 2.650379 3.688227 4.239519 3.715867 3.649633 16 N 1.502451 2.129367 2.124069 2.132307 2.120429 17 C 3.767174 3.282741 3.935293 2.586382 4.581835 18 N 4.865756 4.064034 4.623364 3.014524 5.604920 11 12 13 14 15 11 H 0.000000 12 H 1.789321 0.000000 13 C 2.664163 2.663804 0.000000 14 H 2.400245 2.993161 1.090606 0.000000 15 H 2.993899 2.400010 1.090605 1.788728 0.000000 16 N 2.128814 2.128828 1.529771 2.138346 2.138374 17 C 4.033107 4.032944 1.470934 2.102669 2.102683 18 N 5.149757 5.149733 2.630435 3.167472 3.167577 16 17 18 16 N 0.000000 17 C 2.477909 0.000000 18 N 3.484935 1.159549 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.589875 -0.881908 1.233603 2 1 0 0.659002 -0.245288 2.117543 3 1 0 -0.356219 -1.423464 1.235478 4 1 0 1.421269 -1.588471 1.222098 5 6 0 0.589557 -0.881713 -1.233699 6 6 0 1.967696 0.737193 -0.000127 7 1 0 0.657926 -0.244938 -2.117589 8 1 0 1.421250 -1.587931 -1.222746 9 1 0 -0.356319 -1.423660 -1.235173 10 1 0 2.790891 0.021606 0.000127 11 1 0 2.020721 1.360097 -0.894944 12 1 0 2.020627 1.360562 0.894377 13 6 0 -0.463300 1.004997 0.000211 14 1 0 -0.365247 1.621499 -0.894066 15 1 0 -0.365185 1.621237 0.894661 16 7 0 0.670901 -0.021544 -0.000012 17 6 0 -1.779311 0.347909 0.000144 18 7 0 -2.810303 -0.182759 -0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4953282 1.7560446 1.7399130 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1543569886 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286886. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393490050 A.U. after 11 cycles Convg = 0.8287D-08 -V/T = 2.0099 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 -0.005154217 -0.000166397 0.000403027 2 1 0.000518779 -0.000486658 -0.000065397 3 1 0.000595102 0.000153298 -0.000079586 4 1 0.000973098 0.000261909 -0.000437437 5 6 0.001670523 -0.004904963 0.000285324 6 6 0.001886723 0.002614117 0.004850275 7 1 -0.000640608 0.000316306 -0.000042102 8 1 -0.000107003 0.001006382 -0.000419822 9 1 -0.000067580 0.000614111 -0.000065663 10 1 0.000120281 0.000179748 -0.000492260 11 1 -0.000718976 -0.000115161 -0.000080642 12 1 0.000142422 -0.000714993 -0.000096280 13 6 -0.005300526 -0.007468597 -0.007844968 14 1 0.001500608 0.001456720 0.001563908 15 1 0.000868291 0.001892338 0.001577391 16 7 0.001973416 0.002967192 -0.003751490 17 6 0.001846147 0.002540595 0.004670774 18 7 -0.000106480 -0.000145946 0.000024948 ------------------------------------------------------------------- Cartesian Forces: Max 0.007844968 RMS 0.002398757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005541656 RMS 0.001069473 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.39D-03 DEPred=-9.18D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9635D-01 Trust test= 1.02D+00 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04658 Eigenvalues --- 0.04713 0.04865 0.04867 0.04978 0.05596 Eigenvalues --- 0.05747 0.05754 0.05755 0.05830 0.05835 Eigenvalues --- 0.05835 0.06120 0.14241 0.14551 0.15759 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16106 Eigenvalues --- 0.22591 0.26335 0.28521 0.30703 0.30946 Eigenvalues --- 0.30949 0.31903 0.31906 0.31911 0.31922 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.34353 Eigenvalues --- 0.37080 0.37230 1.27795 RFO step: Lambda=-4.31912516D-04 EMin= 2.29999993D-03 Quartic linear search produced a step of 0.06544. Iteration 1 RMS(Cart)= 0.00702837 RMS(Int)= 0.00006095 Iteration 2 RMS(Cart)= 0.00004663 RMS(Int)= 0.00004166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00063 -0.00308 0.00007 -0.00301 2.05966 R2 2.06004 -0.00022 -0.00325 0.00155 -0.00171 2.05834 R3 2.06195 -0.00077 -0.00315 -0.00035 -0.00350 2.05845 R4 2.84628 0.00306 -0.00097 0.01121 0.01024 2.85652 R5 2.06268 -0.00063 -0.00308 0.00006 -0.00302 2.05966 R6 2.06195 -0.00077 -0.00316 -0.00034 -0.00350 2.05845 R7 2.06005 -0.00023 -0.00325 0.00154 -0.00172 2.05833 R8 2.84621 0.00308 -0.00097 0.01127 0.01029 2.85651 R9 2.06120 -0.00053 -0.00321 0.00048 -0.00273 2.05847 R10 2.06276 -0.00071 -0.00308 -0.00021 -0.00329 2.05947 R11 2.06277 -0.00072 -0.00308 -0.00022 -0.00330 2.05947 R12 2.83922 0.00480 -0.00143 0.01750 0.01607 2.85529 R13 2.06095 0.00152 0.00255 0.00258 0.00513 2.06607 R14 2.06094 0.00152 0.00255 0.00258 0.00513 2.06607 R15 2.89085 -0.00120 -0.00126 -0.00357 -0.00483 2.88602 R16 2.77966 -0.00554 -0.00854 -0.01453 -0.02307 2.75659 R17 2.19123 0.00009 -0.00006 0.00011 0.00005 2.19128 A1 1.92124 0.00040 0.00168 0.00124 0.00291 1.92415 A2 1.91555 0.00058 0.00149 0.00280 0.00425 1.91980 A3 1.90361 -0.00020 -0.00148 -0.00004 -0.00155 1.90207 A4 1.91729 0.00074 0.00161 0.00350 0.00506 1.92236 A5 1.90908 -0.00058 -0.00113 -0.00299 -0.00414 1.90494 A6 1.89681 -0.00097 -0.00213 -0.00462 -0.00679 1.89002 A7 1.91555 0.00058 0.00149 0.00278 0.00423 1.91979 A8 1.92120 0.00040 0.00169 0.00125 0.00292 1.92412 A9 1.90364 -0.00020 -0.00149 -0.00005 -0.00157 1.90208 A10 1.91730 0.00074 0.00161 0.00349 0.00506 1.92236 A11 1.89679 -0.00096 -0.00213 -0.00459 -0.00676 1.89003 A12 1.90910 -0.00058 -0.00113 -0.00299 -0.00415 1.90495 A13 1.91549 0.00011 0.00148 -0.00045 0.00101 1.91650 A14 1.91545 0.00011 0.00149 -0.00042 0.00104 1.91649 A15 1.89663 -0.00007 -0.00214 0.00131 -0.00086 1.89577 A16 1.92146 0.00018 0.00170 -0.00024 0.00145 1.92291 A17 1.90728 -0.00017 -0.00124 -0.00008 -0.00134 1.90594 A18 1.90729 -0.00017 -0.00124 -0.00010 -0.00135 1.90594 A19 1.92304 -0.00056 0.00081 -0.01738 -0.01682 1.90622 A20 1.88867 -0.00096 -0.00144 -0.00775 -0.00929 1.87938 A21 1.91020 0.00109 -0.00003 0.01411 0.01410 1.92430 A22 1.88871 -0.00097 -0.00143 -0.00781 -0.00934 1.87937 A23 1.91022 0.00109 -0.00003 0.01410 0.01409 1.92431 A24 1.94289 0.00025 0.00211 0.00387 0.00600 1.94889 A25 1.91956 -0.00014 -0.00073 -0.00488 -0.00568 1.91388 A26 1.91236 -0.00002 -0.00118 0.00255 0.00137 1.91372 A27 1.92123 -0.00011 0.00202 -0.00421 -0.00222 1.91901 A28 1.91236 -0.00003 -0.00118 0.00255 0.00137 1.91373 A29 1.92124 -0.00011 0.00201 -0.00418 -0.00220 1.91904 A30 1.87660 0.00043 -0.00090 0.00852 0.00765 1.88425 A31 3.13094 -0.00033 -0.00070 -0.00627 -0.00697 3.12397 A32 3.14777 0.00017 0.00040 0.00313 0.00354 3.15131 D1 3.13298 0.00004 -0.00216 -0.00352 -0.00566 3.12732 D2 1.02985 0.00018 0.00057 -0.00522 -0.00465 1.02520 D3 -1.03038 -0.00027 0.00115 -0.01465 -0.01349 -1.04388 D4 -1.04808 0.00005 -0.00172 -0.00385 -0.00557 -1.05365 D5 3.13198 0.00019 0.00102 -0.00556 -0.00456 3.12743 D6 1.07175 -0.00026 0.00159 -0.01498 -0.01340 1.05835 D7 1.04512 0.00003 -0.00176 -0.00415 -0.00591 1.03921 D8 -1.05800 0.00017 0.00097 -0.00586 -0.00490 -1.06290 D9 -3.11824 -0.00028 0.00154 -0.01528 -0.01374 -3.13198 D10 -3.13349 -0.00004 0.00216 0.00379 0.00594 -3.12755 D11 -1.03037 -0.00018 -0.00057 0.00550 0.00493 -1.02544 D12 1.02987 0.00027 -0.00115 0.01494 0.01378 1.04366 D13 -1.04562 -0.00003 0.00177 0.00441 0.00617 -1.03944 D14 1.05751 -0.00017 -0.00097 0.00612 0.00516 1.06267 D15 3.11775 0.00028 -0.00154 0.01556 0.01402 3.13176 D16 1.04759 -0.00005 0.00172 0.00412 0.00584 1.05343 D17 -3.13247 -0.00019 -0.00101 0.00582 0.00482 -3.12765 D18 -1.07223 0.00026 -0.00159 0.01527 0.01368 -1.05855 D19 1.05335 -0.00010 -0.00122 -0.00112 -0.00235 1.05100 D20 -1.05415 0.00010 0.00123 0.00170 0.00294 -1.05120 D21 3.14119 0.00000 0.00001 0.00027 0.00028 3.14147 D22 -3.14000 -0.00011 -0.00149 -0.00093 -0.00243 3.14076 D23 1.03569 0.00010 0.00096 0.00189 0.00287 1.03856 D24 -1.05216 -0.00001 -0.00026 0.00046 0.00021 -1.05195 D25 -1.03645 -0.00010 -0.00096 -0.00133 -0.00231 -1.03875 D26 3.13924 0.00011 0.00150 0.00149 0.00299 -3.14096 D27 1.05139 0.00001 0.00027 0.00006 0.00033 1.05172 D28 3.12387 -0.00071 -0.00115 -0.00889 -0.00998 3.11389 D29 -1.04049 -0.00104 0.00044 -0.02045 -0.01992 -1.06040 D30 1.04169 -0.00088 -0.00036 -0.01466 -0.01494 1.02675 D31 1.04025 0.00104 -0.00044 0.02062 0.02008 1.06033 D32 -3.12411 0.00071 0.00114 0.00906 0.01014 -3.11396 D33 -1.04192 0.00088 0.00035 0.01484 0.01512 -1.02681 D34 -1.05955 0.00016 -0.00079 0.00589 0.00507 -1.05449 D35 1.05927 -0.00016 0.00079 -0.00568 -0.00486 1.05441 D36 3.14145 0.00000 0.00000 0.00011 0.00011 3.14156 Item Value Threshold Converged? Maximum Force 0.005542 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.019087 0.001800 NO RMS Displacement 0.007041 0.001200 NO Predicted change in Energy=-2.572332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802914 0.707081 0.016041 2 1 0 -1.166072 1.734699 0.023223 3 1 0 -1.181356 0.179682 -0.858626 4 1 0 -1.114017 0.195703 0.926121 5 6 0 1.229028 -0.699035 -0.018218 6 6 0 1.244941 1.466617 1.170716 7 1 0 2.318582 -0.676722 -0.035772 8 1 0 0.881040 -1.184687 0.892597 9 1 0 0.848696 -1.225324 -0.892733 10 1 0 0.909518 0.960069 2.074856 11 1 0 2.334076 1.470693 1.132130 12 1 0 0.864529 2.487799 1.156800 13 6 0 1.186511 1.442068 -1.285783 14 1 0 2.279576 1.454721 -1.265844 15 1 0 0.813837 2.468939 -1.241133 16 7 0 0.707992 0.719891 -0.028062 17 6 0 0.711130 0.784573 -2.498051 18 7 0 0.322256 0.246180 -3.448590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089924 0.000000 3 H 1.089225 1.787727 0.000000 4 H 1.089283 1.785061 1.786088 0.000000 5 C 2.471260 3.414863 2.699701 2.679961 0.000000 6 C 2.470602 2.683578 3.414871 2.690674 2.470600 7 H 3.414869 4.238071 3.695955 3.670027 1.089924 8 H 2.680081 3.670053 3.030143 2.426283 1.089283 9 H 2.699607 3.695944 2.469073 3.029817 1.089224 10 H 2.689822 3.019491 3.685929 2.449192 2.689921 11 H 3.416059 3.681088 4.241236 3.682035 2.692982 12 H 2.693075 2.444483 3.684426 3.036702 3.416057 13 C 2.488526 2.708095 2.717145 3.426131 2.488544 14 H 3.421102 3.689522 3.710741 4.231584 2.701645 15 H 2.701576 2.461249 3.060687 3.685269 3.421106 16 N 1.511603 2.131802 2.133377 2.122487 1.511598 17 C 2.935812 3.283817 2.575871 3.924650 2.935793 18 N 3.671799 4.060086 2.995528 4.604728 3.671937 6 7 8 9 10 6 C 0.000000 7 H 2.683694 0.000000 8 H 2.690573 1.785056 0.000000 9 H 3.414875 1.787711 1.786085 0.000000 10 H 1.089297 3.019817 2.449188 3.685950 0.000000 11 H 1.089826 2.444509 3.036401 3.684417 1.782929 12 H 1.089826 3.681126 3.682014 4.241240 1.782922 13 C 2.457316 2.708022 3.426148 2.717275 3.406309 14 H 2.647157 2.461229 3.685274 3.060926 3.644450 15 H 2.647172 3.689490 4.231584 3.710819 3.644397 16 N 1.510954 2.131804 2.122493 2.133381 2.126161 17 C 3.769614 3.283611 3.924709 2.575976 4.580571 18 N 4.866087 4.060098 4.604946 2.995808 5.600265 11 12 13 14 15 11 H 0.000000 12 H 1.787367 0.000000 13 C 2.676569 2.676460 0.000000 14 H 2.398647 2.989785 1.093320 0.000000 15 H 2.989983 2.398543 1.093318 1.782594 0.000000 16 N 2.133986 2.133987 1.527214 2.131187 2.131177 17 C 4.035210 4.035152 1.458726 2.104151 2.104158 18 N 5.150713 5.150586 2.618171 3.171127 3.170990 16 17 18 16 N 0.000000 17 C 2.470837 0.000000 18 N 3.474652 1.159575 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.581660 -0.886156 1.235586 2 1 0 0.659619 -0.252596 2.119021 3 1 0 -0.370056 -1.415918 1.234477 4 1 0 1.406697 -1.597030 1.213034 5 6 0 0.581765 -0.886036 -1.235674 6 6 0 1.976453 0.736183 0.000093 7 1 0 0.659559 -0.252373 -2.119050 8 1 0 1.406934 -1.596762 -1.213250 9 1 0 -0.369850 -1.415975 -1.234596 10 1 0 2.794005 0.016338 0.000202 11 1 0 2.031551 1.357458 -0.893609 12 1 0 2.031386 1.357524 0.893759 13 6 0 -0.466367 1.002701 0.000021 14 1 0 -0.352062 1.625577 -0.891218 15 1 0 -0.352148 1.625424 0.891376 16 7 0 0.668149 -0.019676 -0.000001 17 6 0 -1.773949 0.356085 -0.000107 18 7 0 -2.802864 -0.178656 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4852815 1.7593881 1.7424724 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1179274392 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286740. SCF Done: E(RB3LYP) = -306.393748712 A.U. after 9 cycles Convg = 0.5563D-08 -V/T = 2.0098 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 -0.001023038 -0.000179698 0.000646239 2 1 0.000061440 0.000426282 -0.000041384 3 1 0.000073835 -0.000159321 -0.000277703 4 1 -0.000077230 -0.000142399 0.000329639 5 6 0.000210501 -0.001032784 0.000623709 6 6 0.000077583 0.000098771 0.000541758 7 1 0.000376770 0.000209723 -0.000045431 8 1 -0.000099920 -0.000126676 0.000329831 9 1 -0.000183088 0.000018061 -0.000275063 10 1 -0.000310350 -0.000451477 0.000070962 11 1 0.000406714 -0.000200943 -0.000326360 12 1 -0.000338763 0.000314835 -0.000314123 13 6 -0.000085699 -0.000156577 0.000564575 14 1 0.000076042 0.000685537 0.000052017 15 1 0.000614410 0.000311823 0.000038656 16 7 0.000487024 0.000734575 -0.001084976 17 6 -0.000250872 -0.000316305 -0.000722339 18 7 -0.000015361 -0.000033426 -0.000110007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084976 RMS 0.000409509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000982968 RMS 0.000292925 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-04 DEPred=-2.57D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.4853D-01 2.2188D-01 Trust test= 1.01D+00 RLast= 7.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04535 Eigenvalues --- 0.04828 0.04866 0.04905 0.04919 0.05549 Eigenvalues --- 0.05577 0.05763 0.05790 0.05809 0.05842 Eigenvalues --- 0.05886 0.05888 0.14256 0.14544 0.15184 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16571 Eigenvalues --- 0.22564 0.27960 0.28815 0.30207 0.30947 Eigenvalues --- 0.31823 0.31904 0.31906 0.31912 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32417 0.35253 Eigenvalues --- 0.37230 0.37255 1.27796 RFO step: Lambda=-5.05105242D-05 EMin= 2.29999266D-03 Quartic linear search produced a step of 0.01135. Iteration 1 RMS(Cart)= 0.00610273 RMS(Int)= 0.00001846 Iteration 2 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 0.00038 -0.00003 0.00091 0.00088 2.06053 R2 2.05834 0.00027 -0.00002 0.00066 0.00064 2.05898 R3 2.05845 0.00037 -0.00004 0.00083 0.00079 2.05923 R4 2.85652 0.00098 0.00012 0.00389 0.00401 2.86053 R5 2.05966 0.00038 -0.00003 0.00091 0.00088 2.06054 R6 2.05845 0.00037 -0.00004 0.00083 0.00079 2.05923 R7 2.05833 0.00027 -0.00002 0.00066 0.00064 2.05898 R8 2.85651 0.00098 0.00012 0.00390 0.00401 2.86052 R9 2.05847 0.00036 -0.00003 0.00086 0.00083 2.05931 R10 2.05947 0.00042 -0.00004 0.00101 0.00097 2.06045 R11 2.05947 0.00042 -0.00004 0.00101 0.00097 2.06045 R12 2.85529 -0.00020 0.00018 0.00047 0.00065 2.85594 R13 2.06607 0.00008 0.00006 0.00065 0.00071 2.06678 R14 2.06607 0.00008 0.00006 0.00065 0.00071 2.06678 R15 2.88602 0.00048 -0.00005 0.00131 0.00126 2.88727 R16 2.75659 0.00094 -0.00026 0.00147 0.00120 2.75780 R17 2.19128 0.00011 0.00000 0.00009 0.00009 2.19137 A1 1.92415 0.00019 0.00003 0.00098 0.00101 1.92516 A2 1.91980 0.00012 0.00005 0.00120 0.00125 1.92104 A3 1.90207 -0.00027 -0.00002 -0.00199 -0.00201 1.90006 A4 1.92236 0.00012 0.00006 0.00148 0.00153 1.92389 A5 1.90494 -0.00022 -0.00005 -0.00176 -0.00181 1.90312 A6 1.89002 0.00005 -0.00008 0.00001 -0.00007 1.88995 A7 1.91979 0.00012 0.00005 0.00121 0.00125 1.92104 A8 1.92412 0.00019 0.00003 0.00100 0.00103 1.92515 A9 1.90208 -0.00027 -0.00002 -0.00199 -0.00201 1.90006 A10 1.92236 0.00012 0.00006 0.00148 0.00154 1.92389 A11 1.89003 0.00005 -0.00008 0.00000 -0.00008 1.88995 A12 1.90495 -0.00022 -0.00005 -0.00178 -0.00182 1.90312 A13 1.91650 0.00040 0.00001 0.00257 0.00257 1.91907 A14 1.91649 0.00040 0.00001 0.00258 0.00258 1.91907 A15 1.89577 -0.00045 -0.00001 -0.00302 -0.00303 1.89274 A16 1.92291 0.00039 0.00002 0.00271 0.00273 1.92563 A17 1.90594 -0.00038 -0.00002 -0.00249 -0.00251 1.90343 A18 1.90594 -0.00038 -0.00002 -0.00249 -0.00251 1.90343 A19 1.90622 -0.00066 -0.00019 -0.00863 -0.00882 1.89740 A20 1.87938 0.00028 -0.00011 0.00051 0.00040 1.87978 A21 1.92430 -0.00007 0.00016 0.00237 0.00253 1.92683 A22 1.87937 0.00028 -0.00011 0.00052 0.00041 1.87978 A23 1.92431 -0.00007 0.00016 0.00233 0.00248 1.92679 A24 1.94889 0.00023 0.00007 0.00252 0.00258 1.95147 A25 1.91388 -0.00002 -0.00006 0.00005 -0.00004 1.91384 A26 1.91372 -0.00014 0.00002 -0.00336 -0.00335 1.91037 A27 1.91901 0.00019 -0.00003 0.00371 0.00368 1.92269 A28 1.91373 -0.00013 0.00002 -0.00337 -0.00335 1.91037 A29 1.91904 0.00019 -0.00003 0.00369 0.00366 1.92269 A30 1.88425 -0.00010 0.00009 -0.00077 -0.00067 1.88358 A31 3.12397 0.00006 -0.00008 0.00067 0.00059 3.12456 A32 3.15131 -0.00001 0.00004 0.00002 0.00006 3.15136 D1 3.12732 -0.00016 -0.00006 0.00305 0.00298 3.13030 D2 1.02520 0.00010 -0.00005 0.00927 0.00921 1.03442 D3 -1.04388 0.00019 -0.00015 0.01000 0.00985 -1.03402 D4 -1.05365 -0.00022 -0.00006 0.00198 0.00192 -1.05173 D5 3.12743 0.00004 -0.00005 0.00820 0.00815 3.13558 D6 1.05835 0.00012 -0.00015 0.00894 0.00879 1.06714 D7 1.03921 -0.00018 -0.00007 0.00275 0.00268 1.04189 D8 -1.06290 0.00009 -0.00006 0.00896 0.00891 -1.05399 D9 -3.13198 0.00017 -0.00016 0.00970 0.00955 -3.12243 D10 -3.12755 0.00016 0.00007 -0.00281 -0.00275 -3.13030 D11 -1.02544 -0.00010 0.00006 -0.00903 -0.00897 -1.03441 D12 1.04366 -0.00019 0.00016 -0.00979 -0.00963 1.03403 D13 -1.03944 0.00018 0.00007 -0.00251 -0.00244 -1.04188 D14 1.06267 -0.00009 0.00006 -0.00873 -0.00867 1.05400 D15 3.13176 -0.00017 0.00016 -0.00948 -0.00933 3.12244 D16 1.05343 0.00022 0.00007 -0.00176 -0.00169 1.05173 D17 -3.12765 -0.00004 0.00005 -0.00797 -0.00792 -3.13557 D18 -1.05855 -0.00012 0.00016 -0.00873 -0.00858 -1.06713 D19 1.05100 -0.00010 -0.00003 -0.00198 -0.00201 1.04899 D20 -1.05120 0.00010 0.00003 0.00216 0.00219 -1.04901 D21 3.14147 0.00000 0.00000 0.00011 0.00011 3.14158 D22 3.14076 -0.00010 -0.00003 -0.00213 -0.00216 3.13860 D23 1.03856 0.00009 0.00003 0.00201 0.00205 1.04060 D24 -1.05195 -0.00001 0.00000 -0.00004 -0.00004 -1.05199 D25 -1.03875 -0.00009 -0.00003 -0.00185 -0.00187 -1.04063 D26 -3.14096 0.00010 0.00003 0.00230 0.00233 -3.13863 D27 1.05172 0.00001 0.00000 0.00024 0.00025 1.05197 D28 3.11389 -0.00035 -0.00011 -0.00724 -0.00735 3.10653 D29 -1.06040 -0.00013 -0.00023 -0.00245 -0.00267 -1.06307 D30 1.02675 -0.00024 -0.00017 -0.00485 -0.00502 1.02173 D31 1.06033 0.00013 0.00023 0.00235 0.00257 1.06291 D32 -3.11396 0.00035 0.00012 0.00714 0.00726 -3.10670 D33 -1.02681 0.00024 0.00017 0.00473 0.00491 -1.02190 D34 -1.05449 -0.00011 0.00006 -0.00242 -0.00237 -1.05685 D35 1.05441 0.00011 -0.00006 0.00237 0.00232 1.05672 D36 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14153 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.016074 0.001800 NO RMS Displacement 0.006100 0.001200 NO Predicted change in Energy=-2.532639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805587 0.706225 0.019010 2 1 0 -1.167019 1.734969 0.019188 3 1 0 -1.185262 0.172259 -0.851550 4 1 0 -1.113466 0.201586 0.934430 5 6 0 1.229163 -0.701866 -0.015402 6 6 0 1.243955 1.465169 1.169134 7 1 0 2.319006 -0.677440 -0.039764 8 1 0 0.886314 -1.182313 0.900605 9 1 0 0.843321 -1.231558 -0.885863 10 1 0 0.906577 0.955617 2.071388 11 1 0 2.333539 1.467773 1.128601 12 1 0 0.861843 2.486241 1.153478 13 6 0 1.186950 1.442832 -1.287637 14 1 0 2.280265 1.460187 -1.264681 15 1 0 0.818613 2.471534 -1.240050 16 7 0 0.707274 0.718963 -0.030523 17 6 0 0.714016 0.788987 -2.503597 18 7 0 0.327850 0.253782 -3.457096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090388 0.000000 3 H 1.089563 1.789017 0.000000 4 H 1.089699 1.786561 1.787663 0.000000 5 C 2.474695 3.417755 2.700498 2.684459 0.000000 6 C 2.469697 2.684764 3.414070 2.684988 2.469693 7 H 3.417757 4.239759 3.696062 3.674725 1.090388 8 H 2.684458 3.674725 3.032547 2.432168 1.089699 9 H 2.700500 3.696061 2.467191 3.032554 1.089564 10 H 2.684392 3.019721 3.678724 2.437583 2.684400 11 H 3.415444 3.681860 4.240438 3.677333 2.689930 12 H 2.689943 2.442806 3.683108 3.028114 3.415440 13 C 2.494017 2.708192 2.726154 3.430771 2.494012 14 H 3.426194 3.688846 3.720122 4.235277 2.709241 15 H 2.709165 2.463929 3.074591 3.689710 3.426190 16 N 1.513725 2.132536 2.134166 2.124596 1.513721 17 C 2.946115 3.285973 2.591693 3.937609 2.946037 18 N 3.684114 4.063632 3.014137 4.622296 3.683868 6 7 8 9 10 6 C 0.000000 7 H 2.684761 0.000000 8 H 2.684990 1.786560 0.000000 9 H 3.414067 1.789015 1.787664 0.000000 10 H 1.089738 3.019734 2.437598 3.678732 0.000000 11 H 1.090341 2.442791 3.028102 3.683096 1.785322 12 H 1.090341 3.681851 3.677340 4.240434 1.785321 13 C 2.457534 2.708190 3.430769 2.726145 3.405736 14 H 2.645264 2.464015 3.689765 3.074703 3.642934 15 H 2.645346 3.688889 4.235279 3.720073 3.642989 16 N 1.511300 2.132535 2.124595 2.134162 2.124560 17 C 3.771872 3.285860 3.937551 2.591599 4.582067 18 N 4.869159 4.063254 4.622100 3.013832 5.602824 11 12 13 14 15 11 H 0.000000 12 H 1.789912 0.000000 13 C 2.674601 2.674591 0.000000 14 H 2.393886 2.985331 1.093694 0.000000 15 H 2.985472 2.393964 1.093692 1.777598 0.000000 16 N 2.132844 2.132843 1.527879 2.132337 2.132337 17 C 4.034410 4.034442 1.459363 2.106789 2.106764 18 N 5.150260 5.150380 2.618863 3.173960 3.174045 16 17 18 16 N 0.000000 17 C 2.474075 0.000000 18 N 3.478759 1.159624 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.589865 -0.886837 1.237508 2 1 0 0.658273 -0.249959 2.119921 3 1 0 -0.356044 -1.427569 1.233932 4 1 0 1.424387 -1.587242 1.216294 5 6 0 0.589647 -0.887269 -1.237187 6 6 0 1.972601 0.742703 -0.000250 7 1 0 0.657904 -0.250704 -2.119838 8 1 0 1.424168 -1.587673 -1.215874 9 1 0 -0.356265 -1.427995 -1.233258 10 1 0 2.791155 0.023330 -0.000183 11 1 0 2.022712 1.363326 -0.895326 12 1 0 2.022859 1.363658 0.894586 13 6 0 -0.471368 1.000563 -0.000082 14 1 0 -0.356559 1.627370 -0.888956 15 1 0 -0.356505 1.627572 0.888642 16 7 0 0.667007 -0.018513 -0.000001 17 6 0 -1.779057 0.352729 0.000059 18 7 0 -2.807896 -0.182265 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4749403 1.7545334 1.7375230 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8296340819 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286740. SCF Done: E(RB3LYP) = -306.393766497 A.U. after 9 cycles Convg = 0.2590D-08 -V/T = 2.0099 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 -0.000037432 -0.000007723 -0.000184162 2 1 0.000011512 0.000044345 -0.000017421 3 1 -0.000019113 0.000009195 -0.000083640 4 1 0.000041989 -0.000051318 0.000006240 5 6 0.000002502 -0.000037628 -0.000185012 6 6 0.000030442 0.000043603 0.000042109 7 1 0.000036790 0.000026916 -0.000017899 8 1 -0.000062567 0.000021544 0.000008247 9 1 0.000013753 -0.000013379 -0.000083233 10 1 0.000022614 0.000032262 0.000010027 11 1 0.000037500 0.000033833 0.000048004 12 1 0.000019535 0.000046631 0.000048275 13 6 0.000033834 0.000045493 0.000762977 14 1 -0.000094083 -0.000033534 -0.000082540 15 1 0.000002213 -0.000096193 -0.000079452 16 7 0.000097004 0.000145748 -0.000173926 17 6 -0.000123383 -0.000201961 -0.000032134 18 7 -0.000013111 -0.000007834 0.000013542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762977 RMS 0.000125574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000685911 RMS 0.000119109 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.78D-05 DEPred=-2.53D-05 R= 7.02D-01 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1497D-01 Trust test= 7.02D-01 RLast= 3.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00242 0.04648 Eigenvalues --- 0.04843 0.04866 0.04909 0.05376 0.05513 Eigenvalues --- 0.05700 0.05790 0.05810 0.05872 0.05889 Eigenvalues --- 0.05894 0.05943 0.14170 0.14252 0.14649 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16082 0.16504 Eigenvalues --- 0.23373 0.27848 0.29140 0.30426 0.30947 Eigenvalues --- 0.31869 0.31905 0.31907 0.31921 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.33051 0.34602 Eigenvalues --- 0.37230 0.37235 1.27791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.53417104D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80648 0.19352 Iteration 1 RMS(Cart)= 0.00329030 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06053 0.00004 -0.00017 0.00032 0.00015 2.06068 R2 2.05898 0.00007 -0.00012 0.00030 0.00018 2.05915 R3 2.05923 0.00002 -0.00015 0.00025 0.00010 2.05933 R4 2.86053 -0.00001 -0.00078 0.00090 0.00013 2.86065 R5 2.06054 0.00004 -0.00017 0.00032 0.00015 2.06068 R6 2.05923 0.00002 -0.00015 0.00025 0.00010 2.05933 R7 2.05898 0.00007 -0.00012 0.00030 0.00018 2.05915 R8 2.86052 -0.00001 -0.00078 0.00091 0.00013 2.86065 R9 2.05931 -0.00002 -0.00016 0.00016 0.00000 2.05930 R10 2.06045 0.00004 -0.00019 0.00035 0.00016 2.06061 R11 2.06045 0.00004 -0.00019 0.00035 0.00016 2.06061 R12 2.85594 0.00024 -0.00013 0.00052 0.00040 2.85634 R13 2.06678 -0.00010 -0.00014 -0.00005 -0.00018 2.06660 R14 2.06678 -0.00010 -0.00014 -0.00004 -0.00018 2.06660 R15 2.88727 -0.00069 -0.00024 -0.00154 -0.00179 2.88549 R16 2.75780 0.00016 -0.00023 0.00095 0.00072 2.75852 R17 2.19137 0.00000 -0.00002 0.00002 0.00001 2.19138 A1 1.92516 0.00000 -0.00020 0.00017 -0.00002 1.92514 A2 1.92104 0.00006 -0.00024 0.00066 0.00042 1.92146 A3 1.90006 -0.00003 0.00039 -0.00072 -0.00033 1.89973 A4 1.92389 0.00003 -0.00030 0.00056 0.00027 1.92416 A5 1.90312 0.00001 0.00035 -0.00046 -0.00011 1.90301 A6 1.88995 -0.00006 0.00001 -0.00025 -0.00023 1.88971 A7 1.92104 0.00006 -0.00024 0.00066 0.00042 1.92146 A8 1.92515 0.00000 -0.00020 0.00018 -0.00002 1.92513 A9 1.90006 -0.00003 0.00039 -0.00072 -0.00033 1.89973 A10 1.92389 0.00003 -0.00030 0.00057 0.00027 1.92416 A11 1.88995 -0.00007 0.00002 -0.00025 -0.00024 1.88971 A12 1.90312 0.00001 0.00035 -0.00046 -0.00011 1.90301 A13 1.91907 -0.00005 -0.00050 0.00048 -0.00002 1.91905 A14 1.91907 -0.00005 -0.00050 0.00048 -0.00002 1.91905 A15 1.89274 0.00004 0.00059 -0.00065 -0.00006 1.89268 A16 1.92563 -0.00006 -0.00053 0.00042 -0.00011 1.92553 A17 1.90343 0.00006 0.00048 -0.00038 0.00010 1.90353 A18 1.90343 0.00006 0.00049 -0.00038 0.00010 1.90353 A19 1.89740 -0.00001 0.00171 -0.00145 0.00025 1.89765 A20 1.87978 0.00017 -0.00008 0.00106 0.00099 1.88076 A21 1.92683 0.00011 -0.00049 0.00039 -0.00010 1.92673 A22 1.87978 0.00017 -0.00008 0.00106 0.00098 1.88076 A23 1.92679 0.00012 -0.00048 0.00042 -0.00006 1.92673 A24 1.95147 -0.00054 -0.00050 -0.00148 -0.00197 1.94950 A25 1.91384 0.00003 0.00001 -0.00004 -0.00003 1.91380 A26 1.91037 0.00005 0.00065 0.00022 0.00087 1.91125 A27 1.92269 -0.00011 -0.00071 -0.00041 -0.00112 1.92157 A28 1.91037 0.00005 0.00065 0.00022 0.00087 1.91125 A29 1.92269 -0.00011 -0.00071 -0.00041 -0.00112 1.92158 A30 1.88358 0.00008 0.00013 0.00043 0.00056 1.88414 A31 3.12456 -0.00006 -0.00011 -0.00078 -0.00089 3.12368 A32 3.15136 0.00002 -0.00001 0.00027 0.00025 3.15162 D1 3.13030 0.00009 -0.00058 -0.00244 -0.00302 3.12728 D2 1.03442 -0.00002 -0.00178 -0.00283 -0.00461 1.02981 D3 -1.03402 -0.00009 -0.00191 -0.00325 -0.00515 -1.03918 D4 -1.05173 0.00007 -0.00037 -0.00295 -0.00332 -1.05504 D5 3.13558 -0.00004 -0.00158 -0.00333 -0.00490 3.13067 D6 1.06714 -0.00010 -0.00170 -0.00375 -0.00545 1.06169 D7 1.04189 0.00008 -0.00052 -0.00268 -0.00320 1.03869 D8 -1.05399 -0.00003 -0.00172 -0.00306 -0.00478 -1.05878 D9 -3.12243 -0.00010 -0.00185 -0.00348 -0.00533 -3.12776 D10 -3.13030 -0.00009 0.00053 0.00246 0.00299 -3.12731 D11 -1.03441 0.00002 0.00174 0.00284 0.00458 -1.02984 D12 1.03403 0.00009 0.00186 0.00326 0.00512 1.03915 D13 -1.04188 -0.00008 0.00047 0.00269 0.00316 -1.03872 D14 1.05400 0.00003 0.00168 0.00307 0.00475 1.05875 D15 3.12244 0.00010 0.00180 0.00349 0.00529 3.12773 D16 1.05173 -0.00008 0.00033 0.00295 0.00328 1.05501 D17 -3.13557 0.00004 0.00153 0.00333 0.00487 -3.13070 D18 -1.06713 0.00010 0.00166 0.00375 0.00541 -1.06172 D19 1.04899 0.00005 0.00039 0.00013 0.00052 1.04951 D20 -1.04901 -0.00005 -0.00042 -0.00009 -0.00051 -1.04952 D21 3.14158 0.00000 -0.00002 0.00002 0.00000 3.14158 D22 3.13860 0.00005 0.00042 0.00011 0.00052 3.13913 D23 1.04060 -0.00005 -0.00040 -0.00011 -0.00051 1.04010 D24 -1.05199 0.00000 0.00001 0.00000 0.00000 -1.05198 D25 -1.04063 0.00005 0.00036 0.00015 0.00052 -1.04011 D26 -3.13863 -0.00005 -0.00045 -0.00006 -0.00051 -3.13914 D27 1.05197 0.00000 -0.00005 0.00004 0.00000 1.05196 D28 3.10653 0.00013 0.00142 0.00013 0.00156 3.10809 D29 -1.06307 0.00003 0.00052 -0.00046 0.00006 -1.06301 D30 1.02173 0.00008 0.00097 -0.00016 0.00081 1.02254 D31 1.06291 -0.00003 -0.00050 0.00072 0.00023 1.06313 D32 -3.10670 -0.00013 -0.00140 0.00014 -0.00127 -3.10797 D33 -1.02190 -0.00008 -0.00095 0.00043 -0.00052 -1.02242 D34 -1.05685 0.00005 0.00046 0.00041 0.00087 -1.05598 D35 1.05672 -0.00005 -0.00045 -0.00018 -0.00063 1.05610 D36 3.14153 0.00000 0.00001 0.00011 0.00012 -3.14154 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.009926 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-3.257869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805194 0.706826 0.017921 2 1 0 -1.166221 1.735786 0.022338 3 1 0 -1.183925 0.177014 -0.855700 4 1 0 -1.113852 0.197882 0.930754 5 6 0 1.229645 -0.701285 -0.016385 6 6 0 1.244425 1.465896 1.169945 7 1 0 2.319644 -0.676438 -0.036463 8 1 0 0.882962 -1.183885 0.897106 9 1 0 0.847336 -1.228650 -0.889929 10 1 0 0.906948 0.956244 2.072102 11 1 0 2.334101 1.468582 1.129596 12 1 0 0.862326 2.487066 1.154404 13 6 0 1.186857 1.442569 -1.286709 14 1 0 2.280111 1.459754 -1.265370 15 1 0 0.818558 2.471253 -1.240662 16 7 0 0.707787 0.719646 -0.029967 17 6 0 0.712052 0.786156 -2.501012 18 7 0 0.323790 0.248529 -3.452299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090467 0.000000 3 H 1.089657 1.789144 0.000000 4 H 1.089751 1.786928 1.787950 0.000000 5 C 2.474777 3.417746 2.702069 2.682825 0.000000 6 C 2.470685 2.683478 3.414870 2.688222 2.470682 7 H 3.417747 4.239521 3.697909 3.672716 1.090467 8 H 2.682839 3.672716 3.032556 2.428513 1.089751 9 H 2.702058 3.697908 2.470442 3.032514 1.089657 10 H 2.685758 3.017821 3.681165 2.441601 2.685762 11 H 3.416323 3.680987 4.240997 3.680027 2.690989 12 H 2.690998 2.441515 3.682934 3.032435 3.416322 13 C 2.492317 2.708608 2.721766 3.429235 2.492321 14 H 3.425324 3.689389 3.716558 4.234887 2.708049 15 H 2.708100 2.464838 3.069474 3.690186 3.425324 16 N 1.513793 2.132412 2.134212 2.124521 1.513792 17 C 2.941659 3.285879 2.583184 3.931541 2.941727 18 N 3.677917 4.062656 3.003439 4.613083 3.678073 6 7 8 9 10 6 C 0.000000 7 H 2.683489 0.000000 8 H 2.688203 1.786927 0.000000 9 H 3.414870 1.789143 1.787951 0.000000 10 H 1.089735 3.017849 2.441586 3.681161 0.000000 11 H 1.090426 2.441519 3.032398 3.682935 1.785378 12 H 1.090427 3.680992 3.680015 4.240998 1.785379 13 C 2.457439 2.708600 3.429236 2.721786 3.405359 14 H 2.646402 2.464771 3.690143 3.069416 3.643874 15 H 2.646343 3.689352 4.234883 3.716601 3.643827 16 N 1.511509 2.132411 2.124519 2.134213 2.124698 17 C 3.771127 3.285961 3.931600 2.583280 4.580425 18 N 4.867719 4.062873 4.613221 3.003647 5.599995 11 12 13 14 15 11 H 0.000000 12 H 1.789985 0.000000 13 C 2.674953 2.674944 0.000000 14 H 2.395590 2.986769 1.093597 0.000000 15 H 2.986694 2.395518 1.093598 1.777605 0.000000 16 N 2.133164 2.133165 1.526933 2.132178 2.132177 17 C 4.034608 4.034569 1.459744 2.106978 2.106983 18 N 5.150111 5.150027 2.619236 3.174416 3.174372 16 17 18 16 N 0.000000 17 C 2.471944 0.000000 18 N 3.475883 1.159628 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.585724 -0.887012 1.237301 2 1 0 0.659978 -0.250687 2.119738 3 1 0 -0.364159 -1.420933 1.235032 4 1 0 1.415347 -1.593232 1.214144 5 6 0 0.585871 -0.886775 -1.237476 6 6 0 1.974782 0.739104 0.000149 7 1 0 0.660200 -0.250278 -2.119783 8 1 0 1.415512 -1.592977 -1.214369 9 1 0 -0.363997 -1.420721 -1.235410 10 1 0 2.791322 0.017449 0.000134 11 1 0 2.026821 1.359921 -0.894785 12 1 0 2.026711 1.359762 0.895200 13 6 0 -0.468525 1.002267 0.000034 14 1 0 -0.353597 1.629037 -0.888732 15 1 0 -0.353627 1.628941 0.888873 16 7 0 0.666931 -0.018646 0.000000 17 6 0 -1.776683 0.354522 -0.000028 18 7 0 -2.805148 -0.181199 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762629 1.7567281 1.7398837 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9098340979 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286740. SCF Done: E(RB3LYP) = -306.393770442 A.U. after 8 cycles Convg = 0.6125D-08 -V/T = 2.0099 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 -0.000043847 0.000002720 -0.000005823 2 1 -0.000001948 -0.000014594 -0.000008139 3 1 -0.000004425 0.000002913 0.000019299 4 1 0.000009871 0.000011335 -0.000019099 5 6 0.000018470 -0.000039494 -0.000007311 6 6 -0.000024374 -0.000035663 0.000014512 7 1 -0.000013351 -0.000006877 -0.000007745 8 1 0.000006478 0.000013061 -0.000019386 9 1 0.000004290 -0.000003341 0.000018431 10 1 0.000015732 0.000022318 0.000017249 11 1 -0.000022241 0.000009244 0.000022141 12 1 0.000016952 -0.000018251 0.000021589 13 6 0.000002862 -0.000008263 0.000273854 14 1 -0.000032077 -0.000022762 -0.000051208 15 1 -0.000012051 -0.000038255 -0.000053287 16 7 0.000062219 0.000094405 -0.000128553 17 6 0.000005284 0.000019256 -0.000100810 18 7 0.000012157 0.000012247 0.000014286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273854 RMS 0.000050143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099084 RMS 0.000025713 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.95D-06 DEPred=-3.26D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9055D-02 Trust test= 1.21D+00 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00272 0.04650 Eigenvalues --- 0.04845 0.04866 0.04905 0.05524 0.05587 Eigenvalues --- 0.05692 0.05787 0.05813 0.05871 0.05873 Eigenvalues --- 0.05896 0.05907 0.13888 0.14256 0.14756 Eigenvalues --- 0.15719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16044 0.16491 Eigenvalues --- 0.25310 0.26049 0.28224 0.30745 0.30947 Eigenvalues --- 0.31861 0.31905 0.31908 0.31924 0.31926 Eigenvalues --- 0.31926 0.31927 0.31978 0.33351 0.34694 Eigenvalues --- 0.37123 0.37230 1.27805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.30153353D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91969 0.05774 0.02257 Iteration 1 RMS(Cart)= 0.00082038 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06068 -0.00001 -0.00003 0.00001 -0.00002 2.06066 R2 2.05915 -0.00002 -0.00003 0.00000 -0.00003 2.05912 R3 2.05933 -0.00002 -0.00003 -0.00003 -0.00005 2.05928 R4 2.86065 0.00004 -0.00010 0.00022 0.00012 2.86078 R5 2.06068 -0.00001 -0.00003 0.00001 -0.00002 2.06066 R6 2.05933 -0.00002 -0.00003 -0.00003 -0.00005 2.05928 R7 2.05915 -0.00002 -0.00003 0.00000 -0.00003 2.05913 R8 2.86065 0.00004 -0.00010 0.00022 0.00012 2.86077 R9 2.05930 -0.00001 -0.00002 0.00001 -0.00001 2.05929 R10 2.06061 -0.00002 -0.00003 -0.00001 -0.00004 2.06057 R11 2.06061 -0.00002 -0.00003 -0.00001 -0.00004 2.06057 R12 2.85634 0.00005 -0.00005 0.00022 0.00017 2.85651 R13 2.06660 -0.00004 0.00000 -0.00011 -0.00011 2.06649 R14 2.06660 -0.00004 0.00000 -0.00011 -0.00011 2.06649 R15 2.88549 -0.00010 0.00012 -0.00057 -0.00045 2.88504 R16 2.75852 0.00006 -0.00008 0.00035 0.00026 2.75878 R17 2.19138 -0.00002 0.00000 -0.00001 -0.00001 2.19137 A1 1.92514 -0.00001 -0.00002 0.00000 -0.00002 1.92511 A2 1.92146 0.00000 -0.00006 0.00007 0.00001 1.92147 A3 1.89973 0.00001 0.00007 -0.00003 0.00004 1.89977 A4 1.92416 -0.00001 -0.00006 0.00002 -0.00004 1.92412 A5 1.90301 0.00002 0.00005 0.00006 0.00011 1.90312 A6 1.88971 -0.00001 0.00002 -0.00013 -0.00011 1.88960 A7 1.92146 0.00000 -0.00006 0.00008 0.00001 1.92147 A8 1.92513 -0.00001 -0.00002 0.00000 -0.00002 1.92511 A9 1.89973 0.00001 0.00007 -0.00003 0.00004 1.89977 A10 1.92416 -0.00001 -0.00006 0.00002 -0.00004 1.92412 A11 1.88971 -0.00001 0.00002 -0.00013 -0.00011 1.88961 A12 1.90301 0.00002 0.00005 0.00006 0.00011 1.90312 A13 1.91905 -0.00003 -0.00006 -0.00010 -0.00016 1.91890 A14 1.91905 -0.00003 -0.00006 -0.00010 -0.00016 1.91890 A15 1.89268 0.00005 0.00007 0.00023 0.00030 1.89298 A16 1.92553 -0.00002 -0.00005 -0.00013 -0.00019 1.92534 A17 1.90353 0.00002 0.00005 0.00006 0.00011 1.90364 A18 1.90353 0.00002 0.00005 0.00006 0.00011 1.90364 A19 1.89765 -0.00001 0.00018 0.00003 0.00021 1.89786 A20 1.88076 0.00003 -0.00009 0.00041 0.00032 1.88109 A21 1.92673 -0.00008 -0.00005 -0.00044 -0.00049 1.92624 A22 1.88076 0.00003 -0.00009 0.00042 0.00033 1.88109 A23 1.92673 -0.00008 -0.00005 -0.00045 -0.00050 1.92623 A24 1.94950 0.00010 0.00010 0.00007 0.00017 1.94967 A25 1.91380 0.00001 0.00000 -0.00002 -0.00001 1.91379 A26 1.91125 -0.00001 0.00001 -0.00004 -0.00003 1.91121 A27 1.92157 0.00000 0.00001 -0.00005 -0.00005 1.92152 A28 1.91125 -0.00001 0.00001 -0.00004 -0.00003 1.91121 A29 1.92158 0.00000 0.00001 -0.00007 -0.00006 1.92152 A30 1.88414 0.00001 -0.00003 0.00021 0.00018 1.88432 A31 3.12368 0.00000 0.00006 -0.00016 -0.00010 3.12357 A32 3.15162 0.00001 -0.00002 0.00019 0.00017 3.15179 D1 3.12728 0.00000 0.00018 0.00148 0.00166 3.12894 D2 1.02981 0.00001 0.00016 0.00156 0.00173 1.03153 D3 -1.03918 0.00000 0.00019 0.00136 0.00155 -1.03763 D4 -1.05504 0.00000 0.00022 0.00150 0.00173 -1.05332 D5 3.13067 0.00002 0.00021 0.00158 0.00179 3.13247 D6 1.06169 0.00000 0.00024 0.00138 0.00162 1.06331 D7 1.03869 0.00000 0.00020 0.00149 0.00168 1.04038 D8 -1.05878 0.00001 0.00018 0.00157 0.00175 -1.05703 D9 -3.12776 0.00000 0.00021 0.00136 0.00157 -3.12619 D10 -3.12731 0.00000 -0.00018 -0.00142 -0.00160 -3.12890 D11 -1.02984 -0.00001 -0.00017 -0.00150 -0.00167 -1.03150 D12 1.03915 0.00000 -0.00019 -0.00130 -0.00149 1.03766 D13 -1.03872 0.00000 -0.00020 -0.00142 -0.00162 -1.04034 D14 1.05875 -0.00001 -0.00019 -0.00150 -0.00169 1.05706 D15 3.12773 0.00000 -0.00021 -0.00130 -0.00151 3.12622 D16 1.05501 0.00000 -0.00023 -0.00144 -0.00166 1.05335 D17 -3.13070 -0.00002 -0.00021 -0.00152 -0.00173 -3.13243 D18 -1.06172 0.00000 -0.00024 -0.00132 -0.00156 -1.06328 D19 1.04951 0.00000 0.00000 -0.00002 -0.00001 1.04950 D20 -1.04952 0.00000 -0.00001 0.00005 0.00004 -1.04948 D21 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D22 3.13913 0.00000 0.00001 0.00003 0.00003 3.13916 D23 1.04010 0.00000 -0.00001 0.00010 0.00009 1.04019 D24 -1.05198 0.00000 0.00000 0.00007 0.00007 -1.05191 D25 -1.04011 0.00000 0.00000 -0.00006 -0.00006 -1.04017 D26 -3.13914 0.00000 -0.00001 0.00001 0.00000 -3.13915 D27 1.05196 0.00000 -0.00001 -0.00002 -0.00003 1.05194 D28 3.10809 0.00001 0.00004 0.00016 0.00020 3.10829 D29 -1.06301 0.00002 0.00006 0.00006 0.00012 -1.06290 D30 1.02254 0.00001 0.00005 0.00011 0.00016 1.02270 D31 1.06313 -0.00002 -0.00008 -0.00031 -0.00038 1.06275 D32 -3.10797 -0.00001 -0.00006 -0.00040 -0.00047 -3.10844 D33 -1.02242 -0.00001 -0.00007 -0.00036 -0.00043 -1.02285 D34 -1.05598 0.00000 -0.00002 -0.00007 -0.00009 -1.05607 D35 1.05610 0.00000 0.00000 -0.00017 -0.00017 1.05592 D36 -3.14154 0.00000 -0.00001 -0.00012 -0.00013 3.14152 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003376 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-2.159067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805248 0.706891 0.017759 2 1 0 -1.166357 1.735817 0.020644 3 1 0 -1.183966 0.175764 -0.855050 4 1 0 -1.113864 0.199275 0.931313 5 6 0 1.229650 -0.701299 -0.016640 6 6 0 1.244314 1.465672 1.170281 7 1 0 2.319611 -0.676545 -0.038249 8 1 0 0.884198 -1.183458 0.897518 9 1 0 0.846109 -1.229058 -0.889387 10 1 0 0.906870 0.956000 2.072433 11 1 0 2.333976 1.468469 1.130155 12 1 0 0.862328 2.486865 1.155040 13 6 0 1.186863 1.442650 -1.286423 14 1 0 2.280066 1.459841 -1.265427 15 1 0 0.818386 2.471229 -1.240803 16 7 0 0.707803 0.719707 -0.029979 17 6 0 0.712312 0.786393 -2.501076 18 7 0 0.324300 0.248735 -3.452439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090457 0.000000 3 H 1.089642 1.789110 0.000000 4 H 1.089725 1.786906 1.787892 0.000000 5 C 2.474872 3.417861 2.701428 2.683600 0.000000 6 C 2.470781 2.684395 3.415022 2.687355 2.470782 7 H 3.417862 4.239686 3.697114 3.673672 1.090457 8 H 2.683584 3.673670 3.032537 2.430092 1.089725 9 H 2.701443 3.697115 2.468990 3.032586 1.089642 10 H 2.686092 3.019308 3.681103 2.440933 2.686085 11 H 3.416453 3.681688 4.241232 3.679402 2.691202 12 H 2.691194 2.442640 3.683608 3.031247 3.416453 13 C 2.492135 2.707769 2.722483 3.428947 2.492128 14 H 3.425297 3.688899 3.717093 4.234791 2.708019 15 H 2.707961 2.463998 3.070404 3.689641 3.425295 16 N 1.513858 2.132491 2.134340 2.124477 1.513856 17 C 2.941741 3.284795 2.584210 3.932038 2.941648 18 N 3.678051 4.061500 3.004434 4.613897 3.677899 6 7 8 9 10 6 C 0.000000 7 H 2.684382 0.000000 8 H 2.687374 1.786906 0.000000 9 H 3.415022 1.789110 1.787893 0.000000 10 H 1.089731 3.019275 2.440947 3.681107 0.000000 11 H 1.090404 2.442634 3.031286 3.683606 1.785258 12 H 1.090404 3.681682 3.679412 4.241230 1.785258 13 C 2.457483 2.707775 3.428943 2.722458 3.405457 14 H 2.646788 2.464077 3.689689 3.070475 3.644287 15 H 2.646863 3.688942 4.234795 3.717040 3.644350 16 N 1.511599 2.132491 2.124477 2.134338 2.124994 17 C 3.771380 3.284679 3.931959 2.584084 4.580787 18 N 4.867947 4.061293 4.613761 3.004229 5.600342 11 12 13 14 15 11 H 0.000000 12 H 1.789833 0.000000 13 C 2.675142 2.675154 0.000000 14 H 2.396204 2.987209 1.093540 0.000000 15 H 2.987304 2.396297 1.093540 1.777644 0.000000 16 N 2.133306 2.133306 1.526695 2.132168 2.132171 17 C 4.034955 4.035008 1.459882 2.106707 2.106706 18 N 5.150410 5.150492 2.619365 3.174086 3.174103 16 17 18 16 N 0.000000 17 C 2.472001 0.000000 18 N 3.475935 1.159621 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.585756 -0.886838 1.237463 2 1 0 0.658486 -0.250284 2.119849 3 1 0 -0.363390 -1.422033 1.234585 4 1 0 1.416302 -1.591956 1.215048 5 6 0 0.585605 -0.886900 -1.237409 6 6 0 1.974998 0.738957 -0.000098 7 1 0 0.658261 -0.250395 -2.119837 8 1 0 1.416132 -1.592042 -1.215044 9 1 0 -0.363557 -1.422066 -1.234405 10 1 0 2.791612 0.017392 -0.000137 11 1 0 2.027127 1.359733 -0.895029 12 1 0 2.027242 1.359765 0.894804 13 6 0 -0.468348 1.002176 0.000037 14 1 0 -0.353905 1.628878 -0.888770 15 1 0 -0.353893 1.628832 0.888875 16 7 0 0.666923 -0.018587 0.000000 17 6 0 -1.776746 0.354605 0.000030 18 7 0 -2.805211 -0.181102 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764097 1.7566031 1.7398259 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9059497852 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286740. SCF Done: E(RB3LYP) = -306.393770617 A.U. after 6 cycles Convg = 0.9716D-08 -V/T = 2.0099 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 -0.000020896 -0.000002523 0.000015759 2 1 0.000003247 -0.000006743 0.000002492 3 1 0.000007723 0.000007857 0.000000819 4 1 -0.000001652 -0.000002321 -0.000007467 5 6 0.000005295 -0.000022198 0.000016149 6 6 -0.000009161 -0.000013120 -0.000001335 7 1 -0.000007334 0.000000723 0.000002495 8 1 -0.000001548 -0.000001891 -0.000007175 9 1 0.000004970 0.000009902 0.000001868 10 1 -0.000005327 -0.000007380 -0.000005652 11 1 -0.000004318 -0.000004515 -0.000000887 12 1 -0.000002702 -0.000005317 -0.000001058 13 6 -0.000013967 -0.000019715 0.000078274 14 1 0.000005129 -0.000002986 -0.000005763 15 1 -0.000004112 0.000004192 -0.000004556 16 7 0.000031697 0.000047214 -0.000070642 17 6 0.000003620 0.000003388 -0.000012172 18 7 0.000009335 0.000015433 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078274 RMS 0.000018243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050524 RMS 0.000009220 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.76D-07 DEPred=-2.16D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 7.14D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00335 0.04630 Eigenvalues --- 0.04834 0.04879 0.04904 0.05258 0.05522 Eigenvalues --- 0.05781 0.05812 0.05826 0.05869 0.05890 Eigenvalues --- 0.05897 0.06042 0.12759 0.14258 0.14670 Eigenvalues --- 0.15606 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16024 0.16035 0.16857 Eigenvalues --- 0.22087 0.25917 0.28351 0.30947 0.31163 Eigenvalues --- 0.31867 0.31906 0.31912 0.31926 0.31926 Eigenvalues --- 0.31927 0.31931 0.32049 0.33726 0.34748 Eigenvalues --- 0.37230 0.37475 1.27773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.80129983D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99339 0.01942 -0.00626 -0.00655 Iteration 1 RMS(Cart)= 0.00028403 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06066 -0.00001 0.00001 -0.00003 -0.00002 2.06064 R2 2.05912 -0.00001 0.00001 -0.00003 -0.00003 2.05910 R3 2.05928 0.00000 0.00001 -0.00002 -0.00001 2.05927 R4 2.86078 0.00001 0.00003 0.00005 0.00007 2.86085 R5 2.06066 -0.00001 0.00001 -0.00003 -0.00002 2.06064 R6 2.05928 0.00000 0.00001 -0.00002 -0.00001 2.05927 R7 2.05913 -0.00001 0.00001 -0.00004 -0.00003 2.05910 R8 2.86077 0.00001 0.00003 0.00005 0.00008 2.86085 R9 2.05929 0.00000 0.00001 -0.00002 -0.00001 2.05928 R10 2.06057 0.00000 0.00001 -0.00002 -0.00001 2.06056 R11 2.06057 0.00000 0.00001 -0.00002 -0.00001 2.06056 R12 2.85651 -0.00003 0.00001 -0.00004 -0.00003 2.85647 R13 2.06649 0.00000 0.00000 -0.00001 -0.00001 2.06648 R14 2.06649 0.00000 0.00000 -0.00001 -0.00001 2.06648 R15 2.88504 -0.00005 -0.00001 -0.00027 -0.00028 2.88476 R16 2.75878 0.00001 0.00002 0.00004 0.00006 2.75884 R17 2.19137 -0.00001 0.00000 -0.00001 -0.00001 2.19136 A1 1.92511 0.00000 0.00001 0.00000 0.00001 1.92512 A2 1.92147 0.00000 0.00001 0.00000 0.00001 1.92149 A3 1.89977 0.00000 -0.00002 0.00001 -0.00001 1.89976 A4 1.92412 0.00000 0.00001 0.00001 0.00002 1.92414 A5 1.90312 -0.00001 -0.00001 -0.00001 -0.00002 1.90310 A6 1.88960 0.00000 0.00000 -0.00001 -0.00001 1.88959 A7 1.92147 0.00000 0.00001 0.00000 0.00001 1.92148 A8 1.92511 0.00000 0.00001 0.00000 0.00001 1.92512 A9 1.89977 0.00000 -0.00002 0.00001 -0.00001 1.89976 A10 1.92412 0.00000 0.00001 0.00001 0.00002 1.92414 A11 1.88961 0.00000 0.00000 -0.00001 -0.00001 1.88959 A12 1.90312 0.00000 -0.00001 0.00000 -0.00002 1.90311 A13 1.91890 0.00001 0.00002 0.00000 0.00002 1.91891 A14 1.91890 0.00001 0.00002 0.00000 0.00002 1.91891 A15 1.89298 -0.00001 -0.00002 0.00004 0.00002 1.89299 A16 1.92534 0.00000 0.00002 -0.00003 -0.00001 1.92533 A17 1.90364 -0.00001 -0.00002 0.00000 -0.00002 1.90362 A18 1.90364 -0.00001 -0.00002 -0.00001 -0.00002 1.90362 A19 1.89786 0.00000 -0.00006 0.00009 0.00003 1.89790 A20 1.88109 0.00000 0.00001 0.00008 0.00009 1.88118 A21 1.92624 -0.00002 0.00002 -0.00018 -0.00017 1.92607 A22 1.88109 0.00000 0.00001 0.00007 0.00009 1.88118 A23 1.92623 -0.00002 0.00002 -0.00019 -0.00017 1.92606 A24 1.94967 0.00003 -0.00001 0.00014 0.00013 1.94980 A25 1.91379 0.00000 0.00000 -0.00001 -0.00001 1.91377 A26 1.91121 0.00000 -0.00001 -0.00009 -0.00010 1.91112 A27 1.92152 0.00001 0.00001 0.00009 0.00010 1.92163 A28 1.91121 0.00000 -0.00001 -0.00009 -0.00010 1.91111 A29 1.92152 0.00001 0.00001 0.00011 0.00012 1.92164 A30 1.88432 -0.00001 0.00000 -0.00001 -0.00001 1.88431 A31 3.12357 0.00001 -0.00001 0.00022 0.00021 3.12379 A32 3.15179 -0.00001 0.00000 -0.00016 -0.00016 3.15163 D1 3.12894 -0.00001 -0.00003 -0.00059 -0.00062 3.12832 D2 1.03153 0.00000 -0.00001 -0.00042 -0.00043 1.03111 D3 -1.03763 0.00000 -0.00001 -0.00040 -0.00041 -1.03804 D4 -1.05332 -0.00001 -0.00004 -0.00058 -0.00062 -1.05394 D5 3.13247 0.00000 -0.00002 -0.00041 -0.00043 3.13203 D6 1.06331 0.00000 -0.00002 -0.00040 -0.00042 1.06288 D7 1.04038 -0.00001 -0.00003 -0.00059 -0.00062 1.03976 D8 -1.05703 0.00000 -0.00001 -0.00042 -0.00043 -1.05746 D9 -3.12619 0.00000 -0.00002 -0.00040 -0.00042 -3.12661 D10 -3.12890 0.00001 0.00003 0.00051 0.00054 -3.12836 D11 -1.03150 0.00000 0.00001 0.00034 0.00035 -1.03115 D12 1.03766 0.00000 0.00001 0.00034 0.00035 1.03800 D13 -1.04034 0.00001 0.00004 0.00050 0.00054 -1.03980 D14 1.05706 0.00000 0.00002 0.00034 0.00035 1.05741 D15 3.12622 0.00000 0.00002 0.00033 0.00035 3.12657 D16 1.05335 0.00001 0.00004 0.00050 0.00054 1.05390 D17 -3.13243 0.00000 0.00002 0.00034 0.00036 -3.13208 D18 -1.06328 0.00000 0.00002 0.00033 0.00035 -1.06292 D19 1.04950 0.00000 -0.00001 -0.00008 -0.00009 1.04941 D20 -1.04948 0.00000 0.00001 0.00004 0.00005 -1.04943 D21 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D22 3.13916 0.00000 -0.00001 -0.00006 -0.00007 3.13910 D23 1.04019 0.00001 0.00001 0.00006 0.00007 1.04026 D24 -1.05191 0.00000 0.00000 -0.00001 -0.00001 -1.05192 D25 -1.04017 0.00000 -0.00001 -0.00010 -0.00011 -1.04028 D26 -3.13915 0.00000 0.00001 0.00002 0.00003 -3.13912 D27 1.05194 0.00000 0.00000 -0.00005 -0.00005 1.05189 D28 3.10829 0.00000 -0.00003 0.00021 0.00018 3.10847 D29 -1.06290 0.00000 -0.00002 0.00032 0.00030 -1.06259 D30 1.02270 0.00000 -0.00002 0.00027 0.00024 1.02294 D31 1.06275 0.00000 0.00002 0.00002 0.00004 1.06279 D32 -3.10844 0.00000 0.00003 0.00013 0.00017 -3.10827 D33 -1.02285 0.00000 0.00003 0.00008 0.00011 -1.02274 D34 -1.05607 0.00000 0.00000 0.00012 0.00012 -1.05596 D35 1.05592 0.00000 0.00001 0.00023 0.00024 1.05617 D36 3.14152 0.00000 0.00000 0.00018 0.00018 -3.14149 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-3.014789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5267 -DE/DX = -0.0001 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0922 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8489 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2442 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.041 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.2663 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0922 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.3009 -DE/DX = 0.0 ! ! A9 A(7,5,16) 108.849 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.2442 -DE/DX = 0.0 ! ! A11 A(8,5,16) 108.2664 -DE/DX = 0.0 ! ! A12 A(9,5,16) 109.0409 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.9446 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.9446 -DE/DX = 0.0 ! ! A15 A(10,6,16) 108.4597 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.3138 -DE/DX = 0.0 ! ! A17 A(11,6,16) 109.0707 -DE/DX = 0.0 ! ! A18 A(12,6,16) 109.0707 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7396 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7783 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.3652 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7785 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3651 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7077 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.652 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.5044 -DE/DX = 0.0 ! ! A27 A(1,16,13) 110.0953 -DE/DX = 0.0 ! ! A28 A(5,16,6) 109.5045 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.0949 -DE/DX = 0.0 ! ! A30 A(6,16,13) 107.9638 -DE/DX = 0.0 ! ! A31 L(13,17,18,3,-1) 178.9676 -DE/DX = 0.0 ! ! A32 L(13,17,18,3,-2) 180.5841 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.2749 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 59.1025 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -59.4516 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.3505 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) 179.4771 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.923 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 59.6092 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.5632 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -179.1174 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) -179.2729 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -59.1006 -DE/DX = 0.0 ! ! D12 D(7,5,16,13) 59.4533 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) -59.6071 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) 60.5652 -DE/DX = 0.0 ! ! D15 D(8,5,16,13) 179.1192 -DE/DX = 0.0 ! ! D16 D(9,5,16,1) 60.3525 -DE/DX = 0.0 ! ! D17 D(9,5,16,6) -179.4752 -DE/DX = 0.0 ! ! D18 D(9,5,16,13) -60.9212 -DE/DX = 0.0 ! ! D19 D(10,6,16,1) 60.1317 -DE/DX = 0.0 ! ! D20 D(10,6,16,5) -60.1307 -DE/DX = 0.0 ! ! D21 D(10,6,16,13) 180.0007 -DE/DX = 0.0 ! ! D22 D(11,6,16,1) 179.8608 -DE/DX = 0.0 ! ! D23 D(11,6,16,5) 59.5984 -DE/DX = 0.0 ! ! D24 D(11,6,16,13) -60.2702 -DE/DX = 0.0 ! ! D25 D(12,6,16,1) -59.5974 -DE/DX = 0.0 ! ! D26 D(12,6,16,5) -179.8599 -DE/DX = 0.0 ! ! D27 D(12,6,16,13) 60.2716 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 178.0921 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -60.8994 -DE/DX = 0.0 ! ! D30 D(14,13,16,6) 58.5963 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 60.891 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -178.1005 -DE/DX = 0.0 ! ! D33 D(15,13,16,6) -58.6048 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -60.5085 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 60.5 -DE/DX = 0.0 ! ! D36 D(17,13,16,6) -180.0043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805248 0.706891 0.017759 2 1 0 -1.166357 1.735817 0.020644 3 1 0 -1.183966 0.175764 -0.855050 4 1 0 -1.113864 0.199275 0.931313 5 6 0 1.229650 -0.701299 -0.016640 6 6 0 1.244314 1.465672 1.170281 7 1 0 2.319611 -0.676545 -0.038249 8 1 0 0.884198 -1.183458 0.897518 9 1 0 0.846109 -1.229058 -0.889387 10 1 0 0.906870 0.956000 2.072433 11 1 0 2.333976 1.468469 1.130155 12 1 0 0.862328 2.486865 1.155040 13 6 0 1.186863 1.442650 -1.286423 14 1 0 2.280066 1.459841 -1.265427 15 1 0 0.818386 2.471229 -1.240803 16 7 0 0.707803 0.719707 -0.029979 17 6 0 0.712312 0.786393 -2.501076 18 7 0 0.324300 0.248735 -3.452439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090457 0.000000 3 H 1.089642 1.789110 0.000000 4 H 1.089725 1.786906 1.787892 0.000000 5 C 2.474872 3.417861 2.701428 2.683600 0.000000 6 C 2.470781 2.684395 3.415022 2.687355 2.470782 7 H 3.417862 4.239686 3.697114 3.673672 1.090457 8 H 2.683584 3.673670 3.032537 2.430092 1.089725 9 H 2.701443 3.697115 2.468990 3.032586 1.089642 10 H 2.686092 3.019308 3.681103 2.440933 2.686085 11 H 3.416453 3.681688 4.241232 3.679402 2.691202 12 H 2.691194 2.442640 3.683608 3.031247 3.416453 13 C 2.492135 2.707769 2.722483 3.428947 2.492128 14 H 3.425297 3.688899 3.717093 4.234791 2.708019 15 H 2.707961 2.463998 3.070404 3.689641 3.425295 16 N 1.513858 2.132491 2.134340 2.124477 1.513856 17 C 2.941741 3.284795 2.584210 3.932038 2.941648 18 N 3.678051 4.061500 3.004434 4.613897 3.677899 6 7 8 9 10 6 C 0.000000 7 H 2.684382 0.000000 8 H 2.687374 1.786906 0.000000 9 H 3.415022 1.789110 1.787893 0.000000 10 H 1.089731 3.019275 2.440947 3.681107 0.000000 11 H 1.090404 2.442634 3.031286 3.683606 1.785258 12 H 1.090404 3.681682 3.679412 4.241230 1.785258 13 C 2.457483 2.707775 3.428943 2.722458 3.405457 14 H 2.646788 2.464077 3.689689 3.070475 3.644287 15 H 2.646863 3.688942 4.234795 3.717040 3.644350 16 N 1.511599 2.132491 2.124477 2.134338 2.124994 17 C 3.771380 3.284679 3.931959 2.584084 4.580787 18 N 4.867947 4.061293 4.613761 3.004229 5.600342 11 12 13 14 15 11 H 0.000000 12 H 1.789833 0.000000 13 C 2.675142 2.675154 0.000000 14 H 2.396204 2.987209 1.093540 0.000000 15 H 2.987304 2.396297 1.093540 1.777644 0.000000 16 N 2.133306 2.133306 1.526695 2.132168 2.132171 17 C 4.034955 4.035008 1.459882 2.106707 2.106706 18 N 5.150410 5.150492 2.619365 3.174086 3.174103 16 17 18 16 N 0.000000 17 C 2.472001 0.000000 18 N 3.475935 1.159621 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.585756 -0.886838 1.237463 2 1 0 0.658486 -0.250284 2.119849 3 1 0 -0.363390 -1.422033 1.234585 4 1 0 1.416302 -1.591956 1.215048 5 6 0 0.585605 -0.886900 -1.237409 6 6 0 1.974998 0.738957 -0.000098 7 1 0 0.658261 -0.250395 -2.119837 8 1 0 1.416132 -1.592042 -1.215044 9 1 0 -0.363557 -1.422066 -1.234405 10 1 0 2.791612 0.017392 -0.000137 11 1 0 2.027127 1.359733 -0.895029 12 1 0 2.027242 1.359765 0.894804 13 6 0 -0.468348 1.002176 0.000037 14 1 0 -0.353905 1.628878 -0.888770 15 1 0 -0.353893 1.628832 0.888875 16 7 0 0.666923 -0.018587 0.000000 17 6 0 -1.776746 0.354605 0.000030 18 7 0 -2.805211 -0.181102 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764097 1.7566031 1.7398259 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66834 -14.51517 -10.47141 -10.42987 -10.42454 Alpha occ. eigenvalues -- -10.42453 -10.40309 -1.21465 -1.07878 -0.97238 Alpha occ. eigenvalues -- -0.94003 -0.93738 -0.83531 -0.74398 -0.72367 Alpha occ. eigenvalues -- -0.71778 -0.66919 -0.65227 -0.61721 -0.60852 Alpha occ. eigenvalues -- -0.60031 -0.59333 -0.59178 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50049 Alpha virt. eigenvalues -- -0.18186 -0.14118 -0.12385 -0.08296 -0.07805 Alpha virt. eigenvalues -- -0.07104 -0.06115 -0.04152 -0.03686 -0.03555 Alpha virt. eigenvalues -- -0.02102 -0.02014 -0.01678 0.00423 0.01268 Alpha virt. eigenvalues -- 0.02377 0.03356 0.03899 0.17195 0.27892 Alpha virt. eigenvalues -- 0.27961 0.28841 0.29387 0.34993 0.36060 Alpha virt. eigenvalues -- 0.39376 0.41901 0.44262 0.47135 0.49025 Alpha virt. eigenvalues -- 0.51998 0.52649 0.54759 0.57845 0.58817 Alpha virt. eigenvalues -- 0.60934 0.61924 0.63659 0.64210 0.66890 Alpha virt. eigenvalues -- 0.68190 0.68248 0.69542 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73279 0.74517 0.77622 0.77833 0.80153 Alpha virt. eigenvalues -- 0.81863 0.82386 0.99762 1.02749 1.09783 Alpha virt. eigenvalues -- 1.24653 1.25277 1.26099 1.26316 1.29063 Alpha virt. eigenvalues -- 1.30700 1.34488 1.37108 1.45163 1.52364 Alpha virt. eigenvalues -- 1.55013 1.59994 1.60939 1.61376 1.63373 Alpha virt. eigenvalues -- 1.65744 1.66724 1.68688 1.68972 1.76401 Alpha virt. eigenvalues -- 1.77197 1.81554 1.82012 1.82649 1.83819 Alpha virt. eigenvalues -- 1.86021 1.86798 1.89071 1.89083 1.90518 Alpha virt. eigenvalues -- 1.90862 1.92023 1.94658 1.97158 2.07532 Alpha virt. eigenvalues -- 2.10267 2.11237 2.16841 2.20411 2.21355 Alpha virt. eigenvalues -- 2.31451 2.38769 2.40795 2.43288 2.43650 Alpha virt. eigenvalues -- 2.45538 2.46552 2.47907 2.49435 2.53349 Alpha virt. eigenvalues -- 2.61609 2.65560 2.67036 2.67459 2.71163 Alpha virt. eigenvalues -- 2.71224 2.73171 2.76826 2.80021 2.94402 Alpha virt. eigenvalues -- 2.99813 3.03127 3.03360 3.15003 3.19419 Alpha virt. eigenvalues -- 3.20228 3.21968 3.22347 3.23267 3.29887 Alpha virt. eigenvalues -- 3.31091 3.90466 3.97324 4.09722 4.30695 Alpha virt. eigenvalues -- 4.32291 4.33553 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953217 0.388592 0.387877 0.389956 -0.044231 -0.043498 2 H 0.388592 0.497775 -0.021625 -0.022788 0.003664 -0.002731 3 H 0.387877 -0.021625 0.469103 -0.020523 -0.002671 0.003513 4 H 0.389956 -0.022788 -0.020523 0.490843 -0.003300 -0.002936 5 C -0.044231 0.003664 -0.002671 -0.003300 4.953224 -0.043499 6 C -0.043498 -0.002731 0.003513 -0.002936 -0.043499 4.926270 7 H 0.003664 -0.000188 0.000028 0.000031 0.388592 -0.002731 8 H -0.003300 0.000031 -0.000364 0.003292 0.389955 -0.002936 9 H -0.002670 0.000028 0.002647 -0.000364 0.387875 0.003513 10 H -0.003004 -0.000381 -0.000007 0.002962 -0.003004 0.391930 11 H 0.003737 0.000012 -0.000174 0.000031 -0.002939 0.389357 12 H -0.002939 0.003113 0.000025 -0.000403 0.003737 0.389357 13 C -0.042361 -0.001310 -0.006132 0.003879 -0.042363 -0.045861 14 H 0.003575 0.000015 0.000104 -0.000144 -0.002909 -0.002243 15 H -0.002909 0.003115 -0.000258 -0.000047 0.003575 -0.002243 16 N 0.229802 -0.029749 -0.027975 -0.028178 0.229803 0.234955 17 C -0.005732 -0.001196 0.009708 0.000176 -0.005733 0.004179 18 N -0.001592 -0.000019 0.002236 0.000025 -0.001593 -0.000043 7 8 9 10 11 12 1 C 0.003664 -0.003300 -0.002670 -0.003004 0.003737 -0.002939 2 H -0.000188 0.000031 0.000028 -0.000381 0.000012 0.003113 3 H 0.000028 -0.000364 0.002647 -0.000007 -0.000174 0.000025 4 H 0.000031 0.003292 -0.000364 0.002962 0.000031 -0.000403 5 C 0.388592 0.389955 0.387875 -0.003004 -0.002939 0.003737 6 C -0.002731 -0.002936 0.003513 0.391930 0.389357 0.389357 7 H 0.497774 -0.022788 -0.021625 -0.000381 0.003113 0.000012 8 H -0.022788 0.490845 -0.020523 0.002962 -0.000403 0.000031 9 H -0.021625 -0.020523 0.469100 -0.000007 0.000025 -0.000174 10 H -0.000381 0.002962 -0.000007 0.488257 -0.022243 -0.022244 11 H 0.003113 -0.000403 0.000025 -0.022243 0.495975 -0.023102 12 H 0.000012 0.000031 -0.000174 -0.022244 -0.023102 0.495976 13 C -0.001309 0.003879 -0.006133 0.003615 -0.003098 -0.003097 14 H 0.003114 -0.000047 -0.000258 -0.000018 0.003451 -0.000470 15 H 0.000015 -0.000144 0.000104 -0.000018 -0.000470 0.003450 16 N -0.029749 -0.028178 -0.027976 -0.028050 -0.028725 -0.028725 17 C -0.001197 0.000176 0.009710 -0.000215 0.000126 0.000126 18 N -0.000019 0.000025 0.002238 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 C -0.042361 0.003575 -0.002909 0.229802 -0.005732 -0.001592 2 H -0.001310 0.000015 0.003115 -0.029749 -0.001196 -0.000019 3 H -0.006132 0.000104 -0.000258 -0.027975 0.009708 0.002236 4 H 0.003879 -0.000144 -0.000047 -0.028178 0.000176 0.000025 5 C -0.042363 -0.002909 0.003575 0.229803 -0.005733 -0.001593 6 C -0.045861 -0.002243 -0.002243 0.234955 0.004179 -0.000043 7 H -0.001309 0.003114 0.000015 -0.029749 -0.001197 -0.000019 8 H 0.003879 -0.000047 -0.000144 -0.028178 0.000176 0.000025 9 H -0.006133 -0.000258 0.000104 -0.027976 0.009710 0.002238 10 H 0.003615 -0.000018 -0.000018 -0.028050 -0.000215 0.000000 11 H -0.003098 0.003451 -0.000470 -0.028725 0.000126 0.000001 12 H -0.003097 -0.000470 0.003450 -0.028725 0.000126 0.000001 13 C 5.056547 0.386203 0.386199 0.221361 0.258897 -0.080155 14 H 0.386203 0.471596 -0.020923 -0.030996 -0.029239 -0.000371 15 H 0.386199 -0.020923 0.471597 -0.030995 -0.029236 -0.000371 16 N 0.221361 -0.030996 -0.030995 6.853183 -0.037606 -0.001103 17 C 0.258897 -0.029239 -0.029236 -0.037606 4.680683 0.792182 18 N -0.080155 -0.000371 -0.000371 -0.001103 0.792182 6.683014 Mulliken atomic charges: 1 1 C -0.208183 2 H 0.183641 3 H 0.204486 4 H 0.187487 5 C -0.208184 6 C -0.194355 7 H 0.183642 8 H 0.187486 9 H 0.204488 10 H 0.189844 11 H 0.185324 12 H 0.185324 13 C -0.088760 14 H 0.219560 15 H 0.219559 16 N -0.411098 17 C 0.354194 18 N -0.394456 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367432 6 C 0.366138 13 C 0.350358 16 N -0.411098 17 C 0.354194 18 N -0.394456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1601 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6734 Y= 1.0122 Z= 0.0000 Tot= 5.7630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9000 YY= -33.6699 ZZ= -34.6180 XY= -1.8544 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5040 YY= 2.7261 ZZ= 1.7780 XY= -1.8544 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0269 YYY= 1.2408 ZZZ= 0.0003 XYY= 5.5361 XXY= 5.1643 XXZ= 0.0000 XZZ= 5.7465 YZZ= -0.9962 YYZ= -0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1216 YYYY= -189.5959 ZZZZ= -178.0735 XXXY= -9.8027 XXXZ= -0.0016 YYYX= -3.1210 YYYZ= 0.0002 ZZZX= 0.0010 ZZZY= -0.0002 XXYY= -126.8859 XXZZ= -134.7152 YYZZ= -55.9491 XXYZ= -0.0004 YYXZ= -0.0001 ZZXY= -0.0443 N-N= 3.159059497852D+02 E-N=-1.330070794698D+03 KE= 3.033940043961D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\20 -Nov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\(NMe3CH2CN)+ op t ecm10\\1,1\C,-0.8052475578,0.7068911718,0.0177589281\H,-1.1663571048 ,1.7358165296,0.020644452\H,-1.1839663407,0.1757637933,-0.8550496239\H ,-1.1138642832,0.1992750692,0.9313131776\C,1.2296499841,-0.7012993054, -0.0166400226\C,1.2443142947,1.4656724784,1.1702810442\H,2.3196114752, -0.6765454096,-0.0382492326\H,0.8841981094,-1.1834584028,0.8975182379\ H,0.8461091008,-1.2290583323,-0.889386869\H,0.9068702199,0.9559996777, 2.0724331772\H,2.3339764476,1.4684689231,1.1301550086\H,0.8623275502,2 .4868653735,1.1550397972\C,1.1868626798,1.4426504018,-1.2864228698\H,2 .2800658421,1.4598407512,-1.2654267529\H,0.8183859059,2.4712285193,-1. 2408033313\N,0.7078028601,0.719706998,-0.0299787896\C,0.7123120171,0.7 863933249,-2.501076102\N,0.3242999595,0.2487349582,-3.4524390991\\Vers ion=EM64L-G09RevC.01\State=1-A\HF=-306.3937706\RMSD=9.716e-09\RMSF=1.8 24e-05\Dipole=0.4118847,0.5426499,2.1625735\Quadrupole=1.3816418,1.528 2034,-2.9098453,0.1154305,-1.1950381,-1.6241346\PG=C01 [X(C5H11N2)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 13 minutes 36.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 20:10:29 2012.