Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89367/Gau-23343.inp" -scrdir="/home/scan-user-1/run/89367/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644443.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- cncation -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 2.24231 -1.65702 1.22621 H 3.31231 -1.6572 1.22631 H 1.88582 -0.64815 1.22611 H 1.88548 -2.1613 2.09986 C 2.24231 -1.65702 -1.2886 H 3.31231 -1.65534 -1.28762 H 1.88724 -2.16254 -2.16225 H 1.88406 -0.64877 -1.28958 C 2.24229 -3.83491 -0.03119 H 1.88581 -4.33924 0.84257 H 1.88542 -4.33937 -0.90473 H 3.31229 -3.83492 -0.03143 C 0.18897 -2.38295 -0.03119 H -0.1677 -2.8872 -0.90494 H -0.16768 -1.37414 -0.03101 N 1.72897 -2.38297 -0.03119 C -0.32437 -3.10914 1.22608 N -0.70658 -3.64981 2.16218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 1.54 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) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,17,18,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,17,18,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) 179.9889 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 59.9889 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,16,13) -60.0111 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.9889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -60.0111 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 59.9889 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,16,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.9866 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.9867 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 179.9867 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -60.0133 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -60.0133 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 59.9867 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 179.9897 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,16,9) -60.0103 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,16,5) -60.0103 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 179.9897 estimate D2E/DX2 ! ! D34 D(17,13,16,1) -60.0103 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 179.9897 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 59.9897 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 2.242314 -1.657017 1.226210 2 1 0 3.312314 -1.657200 1.226308 3 1 0 1.885819 -0.648151 1.226113 4 1 0 1.885482 -2.161303 2.099861 5 6 0 2.242314 -1.657017 -1.288600 6 1 0 3.312312 -1.655336 -1.287622 7 1 0 1.887239 -2.162544 -2.162250 8 1 0 1.884064 -0.648773 -1.289579 9 6 0 2.242288 -3.834905 -0.031195 10 1 0 1.885807 -4.339236 0.842574 11 1 0 1.885423 -4.339371 -0.904729 12 1 0 3.312288 -3.834919 -0.031430 13 6 0 0.188972 -2.382954 -0.031195 14 1 0 -0.167701 -2.887196 -0.904937 15 1 0 -0.167683 -1.374144 -0.031013 16 7 0 1.728972 -2.382973 -0.031195 17 6 0 -0.324370 -3.109137 1.226080 18 7 0 -0.706576 -3.649813 2.162178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.733068 2.732888 3.444315 0.000000 6 H 2.732078 2.513930 3.060746 3.710376 1.070000 7 H 3.444314 3.710597 3.711386 4.262112 1.070000 8 H 2.733879 3.063741 2.515692 3.711611 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514809 10 H 2.732869 3.061943 3.710958 2.514789 3.444314 11 H 3.444314 3.710981 4.262112 3.711003 2.733085 12 H 2.733086 2.514829 3.711026 3.062542 2.732869 13 C 2.514809 3.444314 2.733067 2.732888 2.514809 14 H 3.444314 4.262112 3.711016 3.710969 2.732894 15 H 2.732894 3.710977 2.514816 3.061981 2.733061 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 C 2.948986 3.915813 3.307777 2.558384 3.875581 18 N 3.680112 4.582340 4.075133 2.989701 4.957323 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733877 2.732077 3.444313 0.000000 10 H 3.711600 3.710385 4.262111 1.070000 0.000000 11 H 3.063767 2.513949 3.710610 1.070000 1.747303 12 H 2.515671 3.060718 3.711373 1.070000 1.747303 13 C 3.444313 2.733878 2.732078 2.514810 2.733086 14 H 3.711390 2.515697 3.060755 2.733061 3.062533 15 H 3.710593 3.063731 2.513924 3.444314 3.711030 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 C 4.653782 4.155482 4.154408 2.948764 2.558339 18 N 5.659551 5.257425 5.256641 3.679802 2.989499 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732870 3.444314 0.000000 14 H 2.514783 3.710999 1.070000 0.000000 15 H 3.710956 4.262112 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 C 3.307115 3.915784 1.540000 2.148263 2.148263 18 N 4.074293 4.582297 2.686600 3.206113 3.206113 16 17 18 16 N 0.000000 17 C 2.514809 0.000000 18 N 3.513924 1.146600 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 0.552713 -0.888632 1.257531 2 1 0 1.328156 -1.625916 1.257430 3 1 0 0.641995 -0.277227 2.131095 4 1 0 -0.400886 -1.373965 1.257808 5 6 0 2.052984 0.689792 -0.000258 6 1 0 2.828543 -0.047368 0.001696 7 1 0 2.142626 1.299494 -0.874974 8 1 0 2.141305 1.302734 0.872326 9 6 0 0.552403 -0.888948 -1.257278 10 1 0 -0.401028 -1.374613 -1.256981 11 1 0 0.641044 -0.277701 -2.131017 12 1 0 1.328102 -1.625962 -1.257399 13 6 0 -0.435601 1.052020 0.000005 14 1 0 -0.346619 1.663347 -0.873644 15 1 0 -0.346620 1.663339 0.873659 16 7 0 0.680625 -0.008942 0.000000 17 6 0 -1.807961 0.353285 0.000001 18 7 0 -2.829745 -0.166954 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074745 1.7077748 1.6987981 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9406039700 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384945524 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0096 ********************************************************************** 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 -- -14.66948 -14.50896 -10.47429 -10.42570 -10.41952 Alpha occ. eigenvalues -- -10.41951 -10.40141 -1.19926 -1.07859 -0.96298 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71625 -0.66458 -0.65269 -0.61994 -0.60979 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59297 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50946 -0.50310 Alpha virt. eigenvalues -- -0.17585 -0.12991 -0.11994 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06024 -0.04123 -0.03668 -0.03490 Alpha virt. eigenvalues -- -0.03005 -0.01726 -0.01640 0.00522 0.00647 Alpha virt. eigenvalues -- 0.02825 0.02888 0.03747 0.17561 0.27217 Alpha virt. eigenvalues -- 0.27274 0.28131 0.29187 0.34404 0.35073 Alpha virt. eigenvalues -- 0.39288 0.42544 0.44924 0.46903 0.48223 Alpha virt. eigenvalues -- 0.52676 0.53099 0.55532 0.57973 0.59378 Alpha virt. eigenvalues -- 0.61778 0.62271 0.63715 0.64648 0.67513 Alpha virt. eigenvalues -- 0.68572 0.68953 0.69525 0.72859 0.73989 Alpha virt. eigenvalues -- 0.74377 0.75909 0.78541 0.79268 0.79877 Alpha virt. eigenvalues -- 0.81814 0.82514 1.00069 1.03727 1.09553 Alpha virt. eigenvalues -- 1.23147 1.23537 1.25002 1.25494 1.27710 Alpha virt. eigenvalues -- 1.30225 1.34780 1.37182 1.44354 1.51429 Alpha virt. eigenvalues -- 1.53928 1.57775 1.58157 1.59215 1.62321 Alpha virt. eigenvalues -- 1.63579 1.63959 1.65459 1.67146 1.74983 Alpha virt. eigenvalues -- 1.78522 1.82961 1.83203 1.84063 1.84454 Alpha virt. eigenvalues -- 1.87860 1.88658 1.89189 1.90867 1.92948 Alpha virt. eigenvalues -- 1.93269 1.94859 1.95365 1.97312 2.08002 Alpha virt. eigenvalues -- 2.11888 2.13468 2.18141 2.21219 2.22022 Alpha virt. eigenvalues -- 2.31433 2.38268 2.40891 2.44237 2.44885 Alpha virt. eigenvalues -- 2.46266 2.49645 2.50801 2.52530 2.54152 Alpha virt. eigenvalues -- 2.61878 2.69390 2.69763 2.70642 2.71961 Alpha virt. eigenvalues -- 2.71984 2.75508 2.75569 2.79877 2.96152 Alpha virt. eigenvalues -- 3.03263 3.07846 3.08297 3.18222 3.23851 Alpha virt. eigenvalues -- 3.24381 3.25353 3.25566 3.26960 3.33121 Alpha virt. eigenvalues -- 3.34693 3.87141 3.95778 4.05022 4.29247 Alpha virt. eigenvalues -- 4.32331 4.33054 4.51491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935166 0.391918 0.390964 0.389968 -0.039556 -0.002489 2 H 0.391918 0.486655 -0.023830 -0.021428 -0.002284 0.002453 3 H 0.390964 -0.023830 0.494109 -0.022939 -0.002233 -0.000324 4 H 0.389968 -0.021428 -0.022939 0.465927 0.003146 -0.000007 5 C -0.039556 -0.002284 -0.002233 0.003146 4.904785 0.394440 6 H -0.002489 0.002453 -0.000324 -0.000007 0.394440 0.481570 7 H 0.003344 0.000025 0.000001 -0.000153 0.391817 -0.023251 8 H -0.002383 -0.000348 0.002680 0.000014 0.391807 -0.023253 9 C -0.040168 -0.002635 0.003294 -0.002420 -0.039557 -0.002486 10 H -0.002416 -0.000293 0.000029 0.002282 0.003146 -0.000008 11 H 0.003293 0.000024 -0.000166 0.000029 -0.002247 -0.000320 12 H -0.002637 0.002688 0.000024 -0.000292 -0.002268 0.002443 13 C -0.040644 0.003485 -0.001173 -0.005301 -0.039551 0.003086 14 H 0.003238 -0.000130 0.000010 0.000106 -0.001583 -0.000039 15 H -0.002407 -0.000042 0.002715 -0.000269 -0.001598 -0.000039 16 N 0.231608 -0.025914 -0.027923 -0.026573 0.233541 -0.025266 17 C -0.006557 0.000190 -0.000949 0.009993 0.003286 -0.000155 18 N -0.001784 0.000029 -0.000012 0.002384 -0.000036 0.000000 7 8 9 10 11 12 1 C 0.003344 -0.002383 -0.040168 -0.002416 0.003293 -0.002637 2 H 0.000025 -0.000348 -0.002635 -0.000293 0.000024 0.002688 3 H 0.000001 0.002680 0.003294 0.000029 -0.000166 0.000024 4 H -0.000153 0.000014 -0.002420 0.002282 0.000029 -0.000292 5 C 0.391817 0.391807 -0.039557 0.003146 -0.002247 -0.002268 6 H -0.023251 -0.023253 -0.002486 -0.000008 -0.000320 0.002443 7 H 0.492349 -0.024516 -0.002387 0.000016 0.002690 -0.000352 8 H -0.024516 0.492383 0.003344 -0.000153 0.000001 0.000025 9 C -0.002387 0.003344 4.935169 0.389969 0.390964 0.391916 10 H 0.000016 -0.000153 0.389969 0.465923 -0.022936 -0.021431 11 H 0.002690 0.000001 0.390964 -0.022936 0.494105 -0.023829 12 H -0.000352 0.000025 0.391916 -0.021431 -0.023829 0.486662 13 C -0.002311 -0.002310 -0.040645 -0.005304 -0.001169 0.003485 14 H 0.002718 -0.000354 -0.002409 -0.000268 0.002715 -0.000042 15 H -0.000351 0.002728 0.003238 0.000106 0.000010 -0.000130 16 N -0.027020 -0.027024 0.231607 -0.026573 -0.027920 -0.025920 17 C 0.000056 0.000058 -0.006552 0.009991 -0.000951 0.000191 18 N 0.000001 0.000001 -0.001785 0.002385 -0.000012 0.000029 13 14 15 16 17 18 1 C -0.040644 0.003238 -0.002407 0.231608 -0.006557 -0.001784 2 H 0.003485 -0.000130 -0.000042 -0.025914 0.000190 0.000029 3 H -0.001173 0.000010 0.002715 -0.027923 -0.000949 -0.000012 4 H -0.005301 0.000106 -0.000269 -0.026573 0.009993 0.002384 5 C -0.039551 -0.001583 -0.001598 0.233541 0.003286 -0.000036 6 H 0.003086 -0.000039 -0.000039 -0.025266 -0.000155 0.000000 7 H -0.002311 0.002718 -0.000351 -0.027020 0.000056 0.000001 8 H -0.002310 -0.000354 0.002728 -0.027024 0.000058 0.000001 9 C -0.040645 -0.002409 0.003238 0.231607 -0.006552 -0.001785 10 H -0.005304 -0.000268 0.000106 -0.026573 0.009991 0.002385 11 H -0.001169 0.002715 0.000010 -0.027920 -0.000951 -0.000012 12 H 0.003485 -0.000042 -0.000130 -0.025920 0.000191 0.000029 13 C 5.000360 0.388726 0.388718 0.224211 0.271272 -0.065449 14 H 0.388726 0.464482 -0.022330 -0.028310 -0.027200 -0.000169 15 H 0.388718 -0.022330 0.464482 -0.028306 -0.027190 -0.000168 16 N 0.224211 -0.028310 -0.028306 6.840821 -0.035127 -0.000674 17 C 0.271272 -0.027200 -0.027190 -0.035127 4.672976 0.797210 18 N -0.065449 -0.000169 -0.000168 -0.000674 0.797210 6.658133 Mulliken charges: 1 1 C -0.208459 2 H 0.189438 3 H 0.185721 4 H 0.205533 5 C -0.195058 6 H 0.193645 7 H 0.187324 8 H 0.187299 9 C -0.208456 10 H 0.205535 11 H 0.185720 12 H 0.189438 13 C -0.079487 14 H 0.220838 15 H 0.220833 16 N -0.429237 17 C 0.339457 18 N -0.390084 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372233 5 C 0.373210 9 C 0.372237 13 C 0.362184 16 N -0.429237 17 C 0.339457 18 N -0.390084 Electronic spatial extent (au): = 818.1726 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8341 Y= 1.0145 Z= 0.0000 Tot= 5.9217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6476 YY= -33.3294 ZZ= -34.2479 XY= -1.7465 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5726 YY= 2.7456 ZZ= 1.8270 XY= -1.7465 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3993 YYY= 1.3938 ZZZ= -0.0031 XYY= 5.6361 XXY= 5.8543 XXZ= 0.0005 XZZ= 5.8941 YZZ= -1.8787 YYZ= 0.0025 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.9377 YYYY= -186.9508 ZZZZ= -178.9994 XXXY= -7.2022 XXXZ= 0.0033 YYYX= -3.8885 YYYZ= 0.0115 ZZZX= -0.0075 ZZZY= -0.0059 XXYY= -129.2558 XXZZ= -137.3981 YYZZ= -55.5559 XXYZ= -0.0092 YYXZ= 0.0054 ZZXY= -0.2954 N-N= 3.129406039700D+02 E-N=-1.324304481009D+03 KE= 3.034800011915D+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 -0.006134139 -0.009121386 -0.015412364 2 1 0.014189338 -0.001880004 -0.003616943 3 1 -0.006267142 0.013372982 -0.002961747 4 1 -0.005961715 -0.008718499 0.009716014 5 6 -0.010122824 -0.009563365 0.016555155 6 1 0.013976897 -0.001983079 0.003478520 7 1 -0.006037152 -0.009133705 -0.010288457 8 1 -0.006070838 0.013468421 0.002743838 9 6 -0.006124876 0.017910929 0.000198156 10 1 -0.005955254 -0.004052777 0.012411312 11 1 -0.006272961 -0.004123036 -0.013056812 12 1 0.014191404 0.004072604 -0.000188327 13 6 0.005966684 -0.025620734 0.044350589 14 1 -0.002785737 -0.008281603 -0.012806551 15 1 -0.002784800 0.015229781 0.000775591 16 7 0.005046575 -0.000734336 0.001270947 17 6 0.021371257 0.034584989 -0.059879567 18 7 -0.010224716 -0.015427179 0.026710647 ------------------------------------------------------------------- Cartesian Forces: Max 0.059879567 RMS 0.015281848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039830129 RMS 0.008468474 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 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 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 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66044616D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04309568 RMS(Int)= 0.00055875 Iteration 2 RMS(Cart)= 0.00090529 RMS(Int)= 0.00012624 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01419 0.00000 0.03648 0.03648 2.05849 R2 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R3 2.02201 0.01403 0.00000 0.03608 0.03608 2.05808 R4 2.91018 -0.01441 0.00000 -0.04773 -0.04773 2.86245 R5 2.02201 0.01398 0.00000 0.03594 0.03594 2.05795 R6 2.02201 0.01472 0.00000 0.03785 0.03785 2.05985 R7 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R8 2.91018 -0.01635 0.00000 -0.05417 -0.05417 2.85601 R9 2.02201 0.01403 0.00000 0.03608 0.03608 2.05808 R10 2.02201 0.01470 0.00000 0.03779 0.03779 2.05979 R11 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R12 2.91018 -0.01441 0.00000 -0.04773 -0.04773 2.86245 R13 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R14 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R15 2.91018 -0.01154 0.00000 -0.03824 -0.03824 2.87193 R16 2.91018 -0.03983 0.00000 -0.13198 -0.13198 2.77820 R17 2.16676 0.03249 0.00000 0.02343 0.02343 2.19019 A1 1.91063 0.00362 0.00000 0.01866 0.01832 1.92896 A2 1.91063 0.00359 0.00000 0.01998 0.01974 1.93038 A3 1.91063 -0.00463 0.00000 -0.02730 -0.02757 1.88306 A4 1.91063 0.00328 0.00000 0.02076 0.02066 1.93129 A5 1.91063 -0.00320 0.00000 -0.01797 -0.01817 1.89246 A6 1.91063 -0.00266 0.00000 -0.01413 -0.01430 1.89634 A7 1.91063 0.00346 0.00000 0.01814 0.01786 1.92850 A8 1.91063 0.00346 0.00000 0.01813 0.01785 1.92848 A9 1.91063 -0.00464 0.00000 -0.02772 -0.02798 1.88265 A10 1.91063 0.00319 0.00000 0.02093 0.02086 1.93149 A11 1.91063 -0.00273 0.00000 -0.01475 -0.01492 1.89571 A12 1.91063 -0.00273 0.00000 -0.01474 -0.01490 1.89573 A13 1.91063 0.00328 0.00000 0.02076 0.02065 1.93129 A14 1.91063 0.00359 0.00000 0.01998 0.01974 1.93038 A15 1.91063 -0.00266 0.00000 -0.01413 -0.01429 1.89634 A16 1.91063 0.00362 0.00000 0.01866 0.01832 1.92896 A17 1.91063 -0.00320 0.00000 -0.01796 -0.01817 1.89246 A18 1.91063 -0.00463 0.00000 -0.02731 -0.02758 1.88305 A19 1.91063 0.00297 0.00000 0.01399 0.01370 1.92433 A20 1.91063 -0.00362 0.00000 -0.01988 -0.01997 1.89067 A21 1.91063 -0.00030 0.00000 0.00237 0.00249 1.91312 A22 1.91063 -0.00362 0.00000 -0.01989 -0.01997 1.89066 A23 1.91063 -0.00030 0.00000 0.00237 0.00248 1.91311 A24 1.91063 0.00489 0.00000 0.02105 0.02116 1.93179 A25 1.91063 0.00035 0.00000 -0.00256 -0.00249 1.90814 A26 1.91063 -0.00088 0.00000 0.00248 0.00232 1.91296 A27 1.91063 0.00137 0.00000 0.01328 0.01313 1.92376 A28 1.91063 0.00035 0.00000 -0.00257 -0.00250 1.90813 A29 1.91063 -0.00257 0.00000 -0.02394 -0.02387 1.88676 A30 1.91063 0.00137 0.00000 0.01330 0.01316 1.92379 A31 3.14159 -0.00120 0.00000 -0.01794 -0.01794 3.12365 A32 3.14159 0.00068 0.00000 0.01017 0.01017 3.15176 D1 -1.04739 -0.00061 0.00000 -0.00374 -0.00379 -1.05118 D2 1.04700 -0.00050 0.00000 -0.00694 -0.00695 1.04005 D3 3.14140 0.00148 0.00000 0.01901 0.01899 -3.12279 D4 1.04700 -0.00097 0.00000 -0.00861 -0.00856 1.03844 D5 3.14140 -0.00086 0.00000 -0.01180 -0.01173 3.12967 D6 -1.04739 0.00112 0.00000 0.01414 0.01422 -1.03317 D7 3.14140 -0.00054 0.00000 -0.00284 -0.00290 3.13850 D8 -1.04739 -0.00043 0.00000 -0.00603 -0.00606 -1.05346 D9 1.04700 0.00155 0.00000 0.01991 0.01988 1.06689 D10 1.04526 -0.00032 0.00000 0.00020 0.00015 1.04541 D11 -1.04914 0.00033 0.00000 0.00030 0.00035 -1.04878 D12 3.13965 0.00000 0.00000 0.00024 0.00024 3.13989 D13 3.13965 -0.00059 0.00000 -0.00358 -0.00357 3.13608 D14 1.04526 0.00005 0.00000 -0.00348 -0.00337 1.04189 D15 -1.04914 -0.00028 0.00000 -0.00354 -0.00349 -1.05262 D16 -1.04914 -0.00004 0.00000 0.00400 0.00389 -1.04525 D17 3.13965 0.00061 0.00000 0.00410 0.00409 -3.13944 D18 1.04526 0.00028 0.00000 0.00404 0.00398 1.04924 D19 1.04696 0.00043 0.00000 0.00598 0.00601 1.05298 D20 3.14136 0.00054 0.00000 0.00280 0.00285 -3.13898 D21 -1.04743 -0.00155 0.00000 -0.01995 -0.01992 -1.06735 D22 3.14136 0.00085 0.00000 0.01175 0.01168 -3.13015 D23 -1.04743 0.00097 0.00000 0.00857 0.00852 -1.03891 D24 1.04696 -0.00112 0.00000 -0.01418 -0.01425 1.03271 D25 -1.04743 0.00049 0.00000 0.00688 0.00690 -1.04053 D26 1.04696 0.00061 0.00000 0.00370 0.00374 1.05070 D27 3.14136 -0.00148 0.00000 -0.01905 -0.01903 3.12233 D28 3.14141 -0.00070 0.00000 -0.01329 -0.01326 3.12815 D29 1.04702 -0.00040 0.00000 -0.00362 -0.00351 1.04351 D30 -1.04738 -0.00010 0.00000 0.00604 0.00623 -1.04114 D31 1.04702 0.00010 0.00000 -0.00606 -0.00626 1.04076 D32 -1.04738 0.00040 0.00000 0.00360 0.00349 -1.04389 D33 3.14141 0.00070 0.00000 0.01326 0.01323 -3.12854 D34 -1.04738 -0.00030 0.00000 -0.00967 -0.00975 -1.05713 D35 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D36 1.04702 0.00030 0.00000 0.00965 0.00974 1.05676 Item Value Threshold Converged? Maximum Force 0.039830 0.000015 NO RMS Force 0.008468 0.000010 NO Maximum Displacement 0.112361 0.000060 NO RMS Displacement 0.043318 0.000040 NO Predicted change in Energy=-8.763918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248556 -1.672806 1.214365 2 1 0 3.337023 -1.682162 1.172628 3 1 0 1.874279 -0.649234 1.196677 4 1 0 1.894551 -2.196011 2.101528 5 6 0 2.208799 -1.677056 -1.253914 6 1 0 3.297753 -1.681403 -1.242867 7 1 0 1.833889 -2.208104 -2.128894 8 1 0 1.831020 -0.654793 -1.233235 9 6 0 2.248589 -3.816741 -0.023413 10 1 0 1.894992 -4.323295 0.873520 11 1 0 1.873938 -4.313380 -0.918442 12 1 0 3.337052 -3.775886 -0.036663 13 6 0 0.209878 -2.388651 -0.021366 14 1 0 -0.129637 -2.901944 -0.921984 15 1 0 -0.129632 -1.352046 -0.026771 16 7 0 1.729606 -2.393723 -0.012586 17 6 0 -0.318553 -3.074815 1.166621 18 7 0 -0.712827 -3.619939 2.110375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089307 0.000000 3 H 1.089998 1.790849 0.000000 4 H 1.089091 1.790983 1.792117 0.000000 5 C 2.468603 2.676009 2.678380 3.409847 0.000000 6 H 2.671868 2.415815 3.007162 3.663164 1.089019 7 H 3.411140 3.665526 3.673028 4.230874 1.090028 8 H 2.683549 3.018561 2.430303 3.674239 1.090030 9 C 2.475591 2.677990 3.414942 2.695827 2.468596 10 H 2.695602 3.023988 3.688303 2.456285 3.409843 11 H 3.414943 3.665583 4.230803 3.688345 2.678596 12 H 2.678215 2.417864 3.665622 3.024677 2.675769 13 C 2.489111 3.421080 2.698042 2.716967 2.453819 14 H 3.424992 4.230012 3.684984 3.706387 2.660604 15 H 2.701682 3.683101 2.450802 3.056019 2.660784 16 N 1.514741 2.120104 2.127554 2.129736 1.511334 17 C 2.925399 3.911873 3.269994 2.558159 3.768319 18 N 3.655673 4.586462 4.043890 2.970870 4.860980 6 7 8 9 10 6 H 0.000000 7 H 1.790351 0.000000 8 H 1.790342 1.793040 0.000000 9 C 2.673478 2.681928 3.411151 0.000000 10 H 3.664209 3.673181 4.230888 1.089090 0.000000 11 H 3.009951 2.428782 3.672355 1.089996 1.792114 12 H 2.417299 3.015770 3.666216 1.089310 1.790985 13 C 3.395179 2.666775 2.665145 2.489134 2.717218 14 H 3.652354 2.406966 2.998457 2.701896 3.056664 15 H 3.651621 3.001196 2.405384 3.425007 3.706474 16 N 2.116619 2.126991 2.127004 1.514742 2.129739 17 C 4.563431 4.030461 4.029452 2.925209 2.558200 18 N 5.575563 5.142999 5.142273 3.655375 2.970730 11 12 13 14 15 11 H 0.000000 12 H 1.790848 0.000000 13 C 2.697855 3.421092 0.000000 14 H 2.450811 3.683137 1.090804 0.000000 15 H 3.684952 4.230011 1.090801 1.789858 0.000000 16 N 2.127555 2.120103 1.519762 2.131215 2.131211 17 C 3.269334 3.911884 1.470160 2.104244 2.104237 18 N 4.043012 4.586459 2.629024 3.170303 3.170307 16 17 18 16 N 0.000000 17 C 2.459547 0.000000 18 N 3.460643 1.159001 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 0.573604 -0.883590 1.238059 2 1 0 1.399504 -1.593271 1.209183 3 1 0 0.651939 -0.241630 2.115468 4 1 0 -0.381621 -1.406638 1.228792 5 6 0 1.982012 0.721611 -0.000374 6 1 0 2.779181 -0.020333 0.001492 7 1 0 2.036180 1.337726 -0.897942 8 1 0 2.034945 1.340885 0.895094 9 6 0 0.573314 -0.884309 -1.237532 10 1 0 -0.381699 -1.407727 -1.227493 11 1 0 0.650952 -0.242806 -2.115334 12 1 0 1.399510 -1.593649 -1.208680 13 6 0 -0.454154 1.015420 -0.000145 14 1 0 -0.352889 1.630680 -0.895160 15 1 0 -0.352888 1.630928 0.894698 16 7 0 0.662568 -0.015409 0.000001 17 6 0 -1.768624 0.356982 -0.000046 18 7 0 -2.794000 -0.183283 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4887147 1.7663897 1.7506929 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3808119216 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000074 -0.000002 -0.007109 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393486915 A.U. after 14 cycles NFock= 14 Conv=0.50D-09 -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 -0.000974997 -0.001137039 -0.001671415 2 1 0.000167487 0.000573986 0.000798263 3 1 0.000506444 0.000427921 0.000891253 4 1 0.000420747 0.000582324 0.000805878 5 6 -0.001173276 -0.000953216 0.001650361 6 1 0.000284988 0.000798972 -0.001400058 7 1 0.000634692 0.000675682 -0.000843315 8 1 0.000648297 0.000397104 -0.000998580 9 6 -0.000965710 0.002019778 0.000154340 10 1 0.000421424 -0.000988663 -0.000100975 11 1 0.000505509 -0.000986682 0.000076270 12 1 0.000167647 -0.000977470 -0.000099698 13 6 -0.002316618 -0.005782397 0.010002729 14 1 -0.000318637 0.001073777 -0.002285080 15 1 -0.000318903 0.001442092 -0.002070586 16 7 0.002140596 0.000570855 -0.000987880 17 6 0.000611049 0.002878008 -0.004988536 18 7 -0.000440740 -0.000615029 0.001067028 ------------------------------------------------------------------- Cartesian Forces: Max 0.010002729 RMS 0.002021341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285741 RMS 0.001029466 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= -8.54D-03 DEPred=-8.76D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0720D-01 Trust test= 9.75D-01 RLast= 2.36D-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 0.04560 Eigenvalues --- 0.04782 0.04886 0.05044 0.05047 0.05663 Eigenvalues --- 0.05875 0.05887 0.05888 0.05964 0.05966 Eigenvalues --- 0.05967 0.06111 0.14266 0.14486 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16883 Eigenvalues --- 0.22122 0.27166 0.28519 0.28519 0.28519 Eigenvalues --- 0.30219 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37923 1.36367 RFO step: Lambda=-5.37725695D-04 EMin= 2.29999909D-03 Quartic linear search produced a step of 0.01156. Iteration 1 RMS(Cart)= 0.01451242 RMS(Int)= 0.00010815 Iteration 2 RMS(Cart)= 0.00014212 RMS(Int)= 0.00004119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00013 0.00042 0.00111 0.00154 2.06003 R2 2.05980 0.00021 0.00044 0.00136 0.00180 2.06160 R3 2.05808 0.00024 0.00042 0.00140 0.00181 2.05990 R4 2.86245 0.00092 -0.00055 0.00229 0.00173 2.86418 R5 2.05795 0.00027 0.00042 0.00147 0.00189 2.05983 R6 2.05985 0.00013 0.00044 0.00114 0.00157 2.06143 R7 2.05986 0.00013 0.00044 0.00113 0.00157 2.06143 R8 2.85601 0.00187 -0.00063 0.00551 0.00488 2.86089 R9 2.05808 0.00024 0.00042 0.00140 0.00181 2.05990 R10 2.05979 0.00021 0.00044 0.00136 0.00180 2.06159 R11 2.05850 0.00013 0.00042 0.00111 0.00154 2.06003 R12 2.86245 0.00092 -0.00055 0.00228 0.00173 2.86418 R13 2.06132 0.00148 0.00045 0.00483 0.00528 2.06661 R14 2.06132 0.00148 0.00045 0.00483 0.00528 2.06660 R15 2.87193 0.00277 -0.00044 0.00902 0.00858 2.88052 R16 2.77820 -0.00429 -0.00153 -0.01786 -0.01939 2.75881 R17 2.19019 0.00131 0.00027 0.00147 0.00174 2.19193 A1 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A2 1.93038 -0.00102 0.00023 -0.00593 -0.00572 1.92465 A3 1.88306 0.00101 -0.00032 0.00562 0.00528 1.88833 A4 1.93129 -0.00109 0.00024 -0.00603 -0.00582 1.92547 A5 1.89246 0.00119 -0.00021 0.00709 0.00686 1.89932 A6 1.89634 0.00116 -0.00017 0.00728 0.00708 1.90342 A7 1.92850 -0.00150 0.00021 -0.00922 -0.00907 1.91943 A8 1.92848 -0.00150 0.00021 -0.00922 -0.00907 1.91941 A9 1.88265 0.00188 -0.00032 0.01124 0.01087 1.89352 A10 1.93149 -0.00120 0.00024 -0.00699 -0.00679 1.92471 A11 1.89571 0.00125 -0.00017 0.00766 0.00744 1.90316 A12 1.89573 0.00125 -0.00017 0.00765 0.00744 1.90317 A13 1.93129 -0.00109 0.00024 -0.00603 -0.00583 1.92546 A14 1.93038 -0.00102 0.00023 -0.00592 -0.00572 1.92466 A15 1.89634 0.00116 -0.00017 0.00728 0.00708 1.90342 A16 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A17 1.89246 0.00119 -0.00021 0.00710 0.00686 1.89933 A18 1.88305 0.00101 -0.00032 0.00561 0.00527 1.88832 A19 1.92433 -0.00103 0.00016 -0.02138 -0.02147 1.90286 A20 1.89067 -0.00096 -0.00023 -0.00841 -0.00878 1.88189 A21 1.91312 -0.00038 0.00003 0.00793 0.00792 1.92104 A22 1.89066 -0.00096 -0.00023 -0.00840 -0.00877 1.88190 A23 1.91311 -0.00038 0.00003 0.00793 0.00792 1.92104 A24 1.93179 0.00370 0.00024 0.02181 0.02201 1.95380 A25 1.90814 0.00012 -0.00003 0.00137 0.00134 1.90949 A26 1.91296 -0.00007 0.00003 0.00097 0.00099 1.91394 A27 1.92376 0.00005 0.00015 0.00006 0.00021 1.92397 A28 1.90813 0.00012 -0.00003 0.00137 0.00133 1.90947 A29 1.88676 -0.00028 -0.00028 -0.00385 -0.00412 1.88264 A30 1.92379 0.00005 0.00015 0.00005 0.00020 1.92399 A31 3.12365 -0.00001 -0.00021 -0.00047 -0.00068 3.12297 A32 3.15176 0.00000 0.00012 0.00021 0.00033 3.15209 D1 -1.05118 -0.00010 -0.00004 -0.00043 -0.00048 -1.05165 D2 1.04005 0.00008 -0.00008 0.00267 0.00259 1.04264 D3 -3.12279 0.00013 0.00022 0.00340 0.00362 -3.11917 D4 1.03844 -0.00018 -0.00010 -0.00182 -0.00192 1.03652 D5 3.12967 0.00000 -0.00014 0.00128 0.00114 3.13081 D6 -1.03317 0.00005 0.00016 0.00201 0.00217 -1.03100 D7 3.13850 -0.00012 -0.00003 -0.00069 -0.00072 3.13778 D8 -1.05346 0.00006 -0.00007 0.00241 0.00234 -1.05111 D9 1.06689 0.00012 0.00023 0.00314 0.00338 1.07026 D10 1.04541 0.00004 0.00000 0.00320 0.00320 1.04861 D11 -1.04878 -0.00003 0.00000 0.00035 0.00036 -1.04843 D12 3.13989 0.00001 0.00000 0.00178 0.00178 -3.14151 D13 3.13608 0.00002 -0.00004 0.00292 0.00288 3.13896 D14 1.04189 -0.00004 -0.00004 0.00007 0.00004 1.04192 D15 -1.05262 -0.00001 -0.00004 0.00150 0.00146 -1.05116 D16 -1.04525 0.00005 0.00004 0.00348 0.00352 -1.04173 D17 -3.13944 -0.00001 0.00005 0.00063 0.00068 -3.13876 D18 1.04924 0.00002 0.00005 0.00206 0.00210 1.05134 D19 1.05298 -0.00006 0.00007 -0.00275 -0.00268 1.05029 D20 -3.13898 0.00012 0.00003 0.00035 0.00038 -3.13859 D21 -1.06735 -0.00012 -0.00023 -0.00349 -0.00372 -1.07107 D22 -3.13015 0.00000 0.00013 -0.00162 -0.00148 -3.13163 D23 -1.03891 0.00018 0.00010 0.00148 0.00159 -1.03732 D24 1.03271 -0.00005 -0.00016 -0.00235 -0.00252 1.03020 D25 -1.04053 -0.00008 0.00008 -0.00301 -0.00293 -1.04346 D26 1.05070 0.00010 0.00004 0.00010 0.00014 1.05084 D27 3.12233 -0.00013 -0.00022 -0.00374 -0.00396 3.11836 D28 3.12815 -0.00115 -0.00015 -0.01842 -0.01851 3.10965 D29 1.04351 -0.00116 -0.00004 -0.01778 -0.01776 1.02575 D30 -1.04114 -0.00117 0.00007 -0.01714 -0.01700 -1.05815 D31 1.04076 0.00117 -0.00007 0.01675 0.01662 1.05738 D32 -1.04389 0.00116 0.00004 0.01739 0.01737 -1.02652 D33 -3.12854 0.00115 0.00015 0.01803 0.01813 -3.11041 D34 -1.05713 0.00001 -0.00011 -0.00084 -0.00095 -1.05808 D35 3.14141 0.00000 0.00000 -0.00020 -0.00020 3.14121 D36 1.05676 -0.00001 0.00011 0.00044 0.00056 1.05731 Item Value Threshold Converged? Maximum Force 0.004286 0.000015 NO RMS Force 0.001029 0.000010 NO Maximum Displacement 0.075513 0.000060 NO RMS Displacement 0.014460 0.000040 NO Predicted change in Energy=-2.705980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255688 -1.673253 1.217800 2 1 0 3.344961 -1.674157 1.174864 3 1 0 1.880577 -0.648863 1.208280 4 1 0 1.912487 -2.193767 2.111943 5 6 0 2.201013 -1.676915 -1.254227 6 1 0 3.290990 -1.672219 -1.262301 7 1 0 1.824111 -2.203804 -2.131899 8 1 0 1.824081 -0.653391 -1.236920 9 6 0 2.255980 -3.819332 -0.020989 10 1 0 1.913476 -4.333089 0.877318 11 1 0 1.880403 -4.323776 -0.912417 12 1 0 3.345234 -3.781459 -0.042403 13 6 0 0.208898 -2.395133 -0.010389 14 1 0 -0.124514 -2.895957 -0.923610 15 1 0 -0.124707 -1.353901 -0.032695 16 7 0 1.733198 -2.396754 -0.007260 17 6 0 -0.339810 -3.071958 1.160994 18 7 0 -0.752787 -3.614261 2.099490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090119 0.000000 3 H 1.090950 1.787950 0.000000 4 H 1.090052 1.788881 1.790070 0.000000 5 C 2.472634 2.684977 2.687659 3.417818 0.000000 6 H 2.687519 2.437763 3.023292 3.682093 1.090017 7 H 3.418805 3.678068 3.684810 4.244774 1.090860 8 H 2.692964 3.028488 2.445857 3.687202 1.090862 9 C 2.477954 2.686581 3.421097 2.703673 2.472619 10 H 2.703288 3.034403 3.699208 2.470020 3.417809 11 H 3.421102 3.677248 4.242917 3.699286 2.688029 12 H 2.686961 2.433610 3.677307 3.035579 2.684560 13 C 2.493774 3.429216 2.707236 2.728929 2.455910 14 H 3.427245 4.234813 3.689821 3.722503 2.646403 15 H 2.707768 3.687731 2.461354 3.074900 2.646781 16 N 1.515659 2.125404 2.134099 2.136438 1.513917 17 C 2.948934 3.941012 3.286905 2.597761 3.772958 18 N 3.687249 4.627145 4.064781 3.020206 4.870899 6 7 8 9 10 6 H 0.000000 7 H 1.786201 0.000000 8 H 1.786191 1.790187 0.000000 9 C 2.687414 2.693025 3.418803 0.000000 10 H 3.681812 3.687441 4.244782 1.090050 0.000000 11 H 3.023727 2.446342 3.685133 1.090947 1.790064 12 H 2.437209 3.028003 3.677715 1.090123 1.788886 13 C 3.404289 2.673262 2.673362 2.493793 2.729337 14 H 3.643887 2.395032 2.987355 2.708155 3.076051 15 H 3.644207 2.987789 2.395547 3.427267 3.722617 16 N 2.127627 2.135319 2.135331 1.515658 2.136439 17 C 4.584139 4.034773 4.035081 2.948521 2.597734 18 N 5.605827 5.151159 5.151566 3.686619 3.019830 11 12 13 14 15 11 H 0.000000 12 H 1.787949 0.000000 13 C 2.706889 3.429217 0.000000 14 H 2.461399 3.687790 1.093600 0.000000 15 H 3.689788 4.234811 1.093597 1.780917 0.000000 16 N 2.134103 2.125395 1.524304 2.130727 2.130728 17 C 3.285639 3.940952 1.459900 2.103070 2.103065 18 N 4.063087 4.627033 2.619675 3.170145 3.170162 16 17 18 16 N 0.000000 17 C 2.473475 0.000000 18 N 3.478626 1.159921 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 0.590845 -0.887841 1.239261 2 1 0 1.428461 -1.585164 1.216884 3 1 0 0.657330 -0.249598 2.121530 4 1 0 -0.353738 -1.431868 1.235904 5 6 0 1.972855 0.745190 -0.000568 6 1 0 2.792778 0.026954 -0.000656 7 1 0 2.021671 1.366581 -0.895815 8 1 0 2.022239 1.366980 0.894372 9 6 0 0.590224 -0.888586 -1.238693 10 1 0 -0.353988 -1.433245 -1.234115 11 1 0 0.655424 -0.250804 -2.121386 12 1 0 1.428337 -1.585329 -1.216727 13 6 0 -0.469969 0.998377 0.000002 14 1 0 -0.359530 1.623545 -0.890464 15 1 0 -0.359525 1.623560 0.890453 16 7 0 0.665636 -0.018434 0.000003 17 6 0 -1.779716 0.353497 0.000014 18 7 0 -2.809193 -0.180913 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680495 1.7528768 1.7363789 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6913591463 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000033 -0.000040 -0.003356 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393744464 A.U. after 12 cycles NFock= 12 Conv=0.81D-09 -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 -0.000247602 -0.000302657 -0.000467225 2 1 -0.000284251 0.000026889 0.000109313 3 1 0.000112758 -0.000330866 0.000016803 4 1 -0.000017534 0.000077953 -0.000263495 5 6 -0.000356227 -0.000203597 0.000357182 6 1 -0.000258420 -0.000044735 0.000078707 7 1 0.000146237 0.000089686 0.000295779 8 1 0.000142255 -0.000303466 0.000069778 9 6 -0.000244657 0.000554758 0.000030383 10 1 -0.000020258 0.000187763 -0.000202649 11 1 0.000113567 0.000150624 0.000291513 12 1 -0.000286869 -0.000108356 0.000033974 13 6 -0.001054580 -0.000273601 0.000472750 14 1 0.000083385 0.000543844 -0.000268595 15 1 0.000083637 -0.000035960 -0.000608679 16 7 0.001479782 0.000242201 -0.000417265 17 6 0.000411610 -0.000633684 0.001097083 18 7 0.000197166 0.000363204 -0.000625359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479782 RMS 0.000404880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277906 RMS 0.000296746 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= -2.58D-04 DEPred=-2.71D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 8.4853D-01 2.0636D-01 Trust test= 9.52D-01 RLast= 6.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04514 Eigenvalues --- 0.04769 0.04915 0.05044 0.05045 0.05504 Eigenvalues --- 0.05522 0.05801 0.05813 0.05832 0.05866 Eigenvalues --- 0.05905 0.05913 0.14248 0.14553 0.15704 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16725 Eigenvalues --- 0.24055 0.26653 0.28519 0.28519 0.29011 Eigenvalues --- 0.32845 0.36957 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38233 1.36991 RFO step: Lambda=-3.48332611D-05 EMin= 2.29959252D-03 Quartic linear search produced a step of -0.04109. Iteration 1 RMS(Cart)= 0.00486871 RMS(Int)= 0.00001284 Iteration 2 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 -0.00029 -0.00006 -0.00052 -0.00058 2.05945 R2 2.06160 -0.00035 -0.00007 -0.00064 -0.00072 2.06088 R3 2.05990 -0.00025 -0.00007 -0.00039 -0.00046 2.05944 R4 2.86418 -0.00089 -0.00007 -0.00290 -0.00297 2.86121 R5 2.05983 -0.00026 -0.00008 -0.00041 -0.00049 2.05935 R6 2.06143 -0.00033 -0.00006 -0.00062 -0.00068 2.06074 R7 2.06143 -0.00033 -0.00006 -0.00062 -0.00069 2.06074 R8 2.86089 -0.00098 -0.00020 -0.00290 -0.00310 2.85779 R9 2.05990 -0.00025 -0.00007 -0.00039 -0.00046 2.05943 R10 2.06159 -0.00035 -0.00007 -0.00064 -0.00071 2.06088 R11 2.06003 -0.00029 -0.00006 -0.00052 -0.00059 2.05945 R12 2.86418 -0.00089 -0.00007 -0.00289 -0.00297 2.86121 R13 2.06661 -0.00005 -0.00022 0.00047 0.00026 2.06686 R14 2.06660 -0.00005 -0.00022 0.00048 0.00026 2.06686 R15 2.88052 0.00028 -0.00035 0.00171 0.00136 2.88188 R16 2.75881 0.00028 0.00080 -0.00128 -0.00048 2.75833 R17 2.19193 -0.00075 -0.00007 -0.00030 -0.00038 2.19156 A1 1.92198 -0.00004 0.00029 -0.00049 -0.00020 1.92177 A2 1.92465 0.00001 0.00024 -0.00040 -0.00016 1.92449 A3 1.88833 0.00019 -0.00022 0.00181 0.00160 1.88993 A4 1.92547 0.00003 0.00024 -0.00083 -0.00059 1.92488 A5 1.89932 0.00001 -0.00028 0.00067 0.00039 1.89971 A6 1.90342 -0.00020 -0.00029 -0.00071 -0.00100 1.90242 A7 1.91943 0.00005 0.00037 -0.00078 -0.00041 1.91903 A8 1.91941 0.00005 0.00037 -0.00077 -0.00039 1.91902 A9 1.89352 -0.00013 -0.00045 0.00004 -0.00040 1.89311 A10 1.92471 0.00009 0.00028 0.00033 0.00061 1.92531 A11 1.90316 -0.00004 -0.00031 0.00061 0.00030 1.90346 A12 1.90317 -0.00004 -0.00031 0.00059 0.00029 1.90346 A13 1.92546 0.00003 0.00024 -0.00084 -0.00060 1.92486 A14 1.92466 0.00001 0.00024 -0.00039 -0.00015 1.92451 A15 1.90342 -0.00020 -0.00029 -0.00070 -0.00099 1.90243 A16 1.92198 -0.00004 0.00029 -0.00049 -0.00020 1.92177 A17 1.89933 0.00001 -0.00028 0.00067 0.00039 1.89971 A18 1.88832 0.00019 -0.00022 0.00182 0.00160 1.88992 A19 1.90286 -0.00030 0.00088 -0.00613 -0.00525 1.89761 A20 1.88189 0.00009 0.00036 -0.00118 -0.00082 1.88108 A21 1.92104 0.00069 -0.00033 0.00526 0.00494 1.92598 A22 1.88190 0.00009 0.00036 -0.00120 -0.00084 1.88106 A23 1.92104 0.00069 -0.00033 0.00524 0.00492 1.92595 A24 1.95380 -0.00128 -0.00090 -0.00241 -0.00332 1.95049 A25 1.90949 0.00005 -0.00006 0.00190 0.00185 1.91134 A26 1.91394 0.00003 -0.00004 -0.00080 -0.00084 1.91310 A27 1.92397 -0.00016 -0.00001 -0.00241 -0.00243 1.92154 A28 1.90947 0.00005 -0.00005 0.00191 0.00186 1.91133 A29 1.88264 0.00019 0.00017 0.00190 0.00207 1.88471 A30 1.92399 -0.00015 -0.00001 -0.00240 -0.00241 1.92158 A31 3.12297 0.00014 0.00003 0.00245 0.00248 3.12545 A32 3.15209 -0.00008 -0.00001 -0.00141 -0.00142 3.15067 D1 -1.05165 -0.00001 0.00002 -0.00623 -0.00621 -1.05786 D2 1.04264 0.00009 -0.00011 -0.00320 -0.00331 1.03933 D3 -3.11917 -0.00018 -0.00015 -0.00826 -0.00841 -3.12758 D4 1.03652 0.00005 0.00008 -0.00538 -0.00530 1.03122 D5 3.13081 0.00016 -0.00005 -0.00235 -0.00240 3.12841 D6 -1.03100 -0.00012 -0.00009 -0.00742 -0.00750 -1.03850 D7 3.13778 -0.00002 0.00003 -0.00640 -0.00638 3.13140 D8 -1.05111 0.00009 -0.00010 -0.00338 -0.00347 -1.05459 D9 1.07026 -0.00019 -0.00014 -0.00844 -0.00858 1.06168 D10 1.04861 0.00005 -0.00013 0.00042 0.00029 1.04889 D11 -1.04843 -0.00005 -0.00001 -0.00094 -0.00096 -1.04938 D12 -3.14151 0.00000 -0.00007 -0.00027 -0.00035 3.14133 D13 3.13896 0.00002 -0.00012 -0.00015 -0.00027 3.13869 D14 1.04192 -0.00008 0.00000 -0.00151 -0.00151 1.04042 D15 -1.05116 -0.00003 -0.00006 -0.00084 -0.00090 -1.05206 D16 -1.04173 0.00008 -0.00014 0.00097 0.00083 -1.04090 D17 -3.13876 -0.00002 -0.00003 -0.00039 -0.00041 -3.13918 D18 1.05134 0.00003 -0.00009 0.00028 0.00020 1.05153 D19 1.05029 -0.00008 0.00011 0.00411 0.00422 1.05451 D20 -3.13859 0.00002 -0.00002 0.00713 0.00711 -3.13148 D21 -1.07107 0.00019 0.00015 0.00918 0.00933 -1.06174 D22 -3.13163 -0.00016 0.00006 0.00307 0.00313 -3.12850 D23 -1.03732 -0.00005 -0.00007 0.00609 0.00603 -1.03130 D24 1.03020 0.00012 0.00010 0.00814 0.00824 1.03844 D25 -1.04346 -0.00009 0.00012 0.00391 0.00403 -1.03943 D26 1.05084 0.00001 -0.00001 0.00694 0.00693 1.05777 D27 3.11836 0.00018 0.00016 0.00899 0.00915 3.12751 D28 3.10965 -0.00005 0.00076 -0.00156 -0.00080 3.10884 D29 1.02575 -0.00013 0.00073 -0.00362 -0.00289 1.02285 D30 -1.05815 -0.00021 0.00070 -0.00570 -0.00500 -1.06315 D31 1.05738 0.00021 -0.00068 0.00692 0.00624 1.06362 D32 -1.02652 0.00013 -0.00071 0.00486 0.00415 -1.02237 D33 -3.11041 0.00005 -0.00074 0.00278 0.00204 -3.10838 D34 -1.05808 0.00008 0.00004 0.00270 0.00274 -1.05534 D35 3.14121 0.00000 0.00001 0.00064 0.00065 -3.14133 D36 1.05731 -0.00008 -0.00002 -0.00144 -0.00146 1.05585 Item Value Threshold Converged? Maximum Force 0.001278 0.000015 NO RMS Force 0.000297 0.000010 NO Maximum Displacement 0.019988 0.000060 NO RMS Displacement 0.004870 0.000040 NO Predicted change in Energy=-1.791956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253913 -1.674404 1.216191 2 1 0 3.343092 -1.679285 1.179328 3 1 0 1.882965 -0.648918 1.205260 4 1 0 1.904091 -2.193285 2.108418 5 6 0 2.200975 -1.676430 -1.254871 6 1 0 3.290696 -1.671533 -1.262517 7 1 0 1.825056 -2.203379 -2.132479 8 1 0 1.824373 -0.653171 -1.237579 9 6 0 2.254295 -3.817482 -0.021185 10 1 0 1.904545 -4.330857 0.874246 11 1 0 1.883545 -4.320841 -0.914784 12 1 0 3.343465 -3.782815 -0.035318 13 6 0 0.208868 -2.395799 -0.009489 14 1 0 -0.124917 -2.894445 -0.923928 15 1 0 -0.125132 -1.354629 -0.035357 16 7 0 1.733892 -2.395686 -0.009283 17 6 0 -0.332235 -3.073407 1.164657 18 7 0 -0.742209 -3.615624 2.104272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089813 0.000000 3 H 1.090570 1.787261 0.000000 4 H 1.089808 1.788331 1.789192 0.000000 5 C 2.471630 2.688822 2.684987 3.415698 0.000000 6 H 2.686805 2.442419 3.019498 3.682132 1.089759 7 H 3.417210 3.680648 3.682418 4.241645 1.090498 8 H 2.692287 3.033291 2.443545 3.684291 1.090498 9 C 2.474648 2.683020 3.417872 2.701086 2.471624 10 H 2.701060 3.032049 3.696851 2.468278 3.415697 11 H 3.417873 3.673336 4.240001 3.696846 2.685019 12 H 2.683057 2.429033 3.673337 3.032162 2.688763 13 C 2.490965 3.427832 2.707362 2.720353 2.457022 14 H 3.424535 4.234074 3.688824 3.715322 2.646291 15 H 2.707117 3.689097 2.463658 3.068690 2.646043 16 N 1.514085 2.124982 2.132729 2.134149 1.512278 17 C 2.940753 3.930880 3.284343 2.581948 3.771314 18 N 3.678828 4.614609 4.062156 3.004325 4.868947 6 7 8 9 10 6 H 0.000000 7 H 1.785440 0.000000 8 H 1.785437 1.789969 0.000000 9 C 2.687030 2.692051 3.417208 0.000000 10 H 3.682278 3.684138 4.241651 1.089805 0.000000 11 H 3.019905 2.443327 3.682322 1.090571 1.789181 12 H 2.442604 3.032864 3.680725 1.089813 1.788336 13 C 3.404748 2.675103 2.674848 2.491002 2.720432 14 H 3.643703 2.395948 2.986874 2.706953 3.068456 15 H 3.643382 2.986893 2.395401 3.424546 3.715494 16 N 2.125708 2.133836 2.133836 1.514089 2.134158 17 C 4.580617 4.035091 4.034754 2.941089 2.582383 18 N 5.601704 5.151248 5.150868 3.679314 3.004967 11 12 13 14 15 11 H 0.000000 12 H 1.787260 0.000000 13 C 2.707377 3.427853 0.000000 14 H 2.463455 3.688970 1.093737 0.000000 15 H 3.688711 4.234058 1.093737 1.777806 0.000000 16 N 2.132734 2.124977 1.525024 2.130847 2.130833 17 C 3.284791 3.931153 1.459645 2.106465 2.106449 18 N 4.062834 4.615033 2.619257 3.173507 3.173468 16 17 18 16 N 0.000000 17 C 2.471097 0.000000 18 N 3.476556 1.159722 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 0.585342 -0.887101 1.237369 2 1 0 1.415355 -1.592976 1.214759 3 1 0 0.658258 -0.250733 2.120015 4 1 0 -0.364603 -1.421212 1.234045 5 6 0 1.975358 0.739622 0.000204 6 1 0 2.792133 0.018197 0.000670 7 1 0 2.027560 1.360251 -0.894939 8 1 0 2.026991 1.360756 0.895030 9 6 0 0.585840 -0.887277 -1.237279 10 1 0 -0.364066 -1.421453 -1.234233 11 1 0 0.659022 -0.251025 -2.119986 12 1 0 1.415904 -1.593080 -1.214274 13 6 0 -0.467742 1.000804 -0.000265 14 1 0 -0.353426 1.627537 -0.889308 15 1 0 -0.353454 1.627941 0.888498 16 7 0 0.666740 -0.018337 0.000002 17 6 0 -1.776171 0.353829 -0.000119 18 7 0 -2.806088 -0.179301 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4777067 1.7563500 1.7396640 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9156519407 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000096 0.000103 0.001113 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393762171 A.U. after 10 cycles NFock= 10 Conv=0.55D-09 -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 -0.000021305 0.000035311 -0.000037005 2 1 -0.000068525 0.000018701 0.000017788 3 1 0.000026179 -0.000069563 0.000019316 4 1 0.000081852 0.000057900 -0.000052765 5 6 -0.000103806 -0.000091116 0.000157611 6 1 -0.000045769 -0.000018657 0.000029214 7 1 0.000032113 0.000015272 0.000078619 8 1 0.000034846 -0.000075346 0.000027020 9 6 -0.000027163 0.000016832 -0.000050269 10 1 0.000080637 0.000017253 -0.000072319 11 1 0.000026845 0.000019162 0.000069823 12 1 -0.000068253 -0.000025982 -0.000005824 13 6 -0.000447705 0.000185698 -0.000323832 14 1 -0.000005776 0.000073732 0.000097730 15 1 -0.000006464 -0.000122268 -0.000013461 16 7 0.000642241 0.000050916 -0.000085913 17 6 -0.000268493 -0.000209222 0.000356841 18 7 0.000138546 0.000121378 -0.000212574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642241 RMS 0.000150991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589252 RMS 0.000092603 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.77D-05 DEPred=-1.79D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 8.4853D-01 9.6095D-02 Trust test= 9.88D-01 RLast= 3.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00246 0.04698 Eigenvalues --- 0.04822 0.04899 0.05044 0.05168 0.05357 Eigenvalues --- 0.05518 0.05815 0.05817 0.05858 0.05869 Eigenvalues --- 0.05895 0.05913 0.14255 0.14516 0.15672 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16614 Eigenvalues --- 0.23717 0.25452 0.28183 0.28519 0.28728 Eigenvalues --- 0.33671 0.37106 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37293 0.37625 1.36326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.41172113D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97883 0.02117 Iteration 1 RMS(Cart)= 0.00224436 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00007 0.00001 -0.00024 -0.00023 2.05922 R2 2.06088 -0.00007 0.00002 -0.00028 -0.00026 2.06062 R3 2.05944 -0.00010 0.00001 -0.00030 -0.00029 2.05914 R4 2.86121 -0.00002 0.00006 -0.00042 -0.00036 2.86085 R5 2.05935 -0.00005 0.00001 -0.00017 -0.00016 2.05918 R6 2.06074 -0.00008 0.00001 -0.00029 -0.00028 2.06047 R7 2.06074 -0.00008 0.00001 -0.00029 -0.00028 2.06047 R8 2.85779 -0.00035 0.00007 -0.00156 -0.00150 2.85629 R9 2.05943 -0.00009 0.00001 -0.00030 -0.00029 2.05915 R10 2.06088 -0.00008 0.00002 -0.00028 -0.00026 2.06062 R11 2.05945 -0.00007 0.00001 -0.00025 -0.00023 2.05922 R12 2.86121 -0.00002 0.00006 -0.00044 -0.00038 2.86084 R13 2.06686 -0.00011 -0.00001 -0.00026 -0.00026 2.06660 R14 2.06686 -0.00011 -0.00001 -0.00026 -0.00026 2.06660 R15 2.88188 0.00059 -0.00003 0.00218 0.00215 2.88403 R16 2.75833 0.00021 0.00001 0.00060 0.00061 2.75894 R17 2.19156 -0.00028 0.00001 -0.00024 -0.00023 2.19132 A1 1.92177 -0.00002 0.00000 -0.00021 -0.00020 1.92157 A2 1.92449 -0.00004 0.00000 -0.00032 -0.00032 1.92417 A3 1.88993 0.00002 -0.00003 0.00024 0.00020 1.89013 A4 1.92488 -0.00003 0.00001 -0.00013 -0.00012 1.92476 A5 1.89971 0.00001 -0.00001 0.00014 0.00013 1.89984 A6 1.90242 0.00006 0.00002 0.00030 0.00032 1.90274 A7 1.91903 0.00002 0.00001 0.00002 0.00003 1.91906 A8 1.91902 0.00002 0.00001 0.00003 0.00003 1.91906 A9 1.89311 -0.00005 0.00001 -0.00039 -0.00038 1.89273 A10 1.92531 0.00003 -0.00001 0.00040 0.00039 1.92570 A11 1.90346 -0.00002 -0.00001 -0.00004 -0.00005 1.90341 A12 1.90346 -0.00002 -0.00001 -0.00003 -0.00004 1.90342 A13 1.92486 -0.00002 0.00001 -0.00012 -0.00010 1.92476 A14 1.92451 -0.00004 0.00000 -0.00033 -0.00033 1.92418 A15 1.90243 0.00006 0.00002 0.00028 0.00030 1.90273 A16 1.92177 -0.00002 0.00000 -0.00020 -0.00020 1.92158 A17 1.89971 0.00001 -0.00001 0.00014 0.00013 1.89984 A18 1.88992 0.00002 -0.00003 0.00025 0.00022 1.89014 A19 1.89761 -0.00005 0.00011 -0.00104 -0.00093 1.89668 A20 1.88108 0.00005 0.00002 0.00015 0.00017 1.88124 A21 1.92598 -0.00004 -0.00010 0.00043 0.00032 1.92630 A22 1.88106 0.00005 0.00002 0.00019 0.00021 1.88126 A23 1.92595 -0.00003 -0.00010 0.00048 0.00037 1.92633 A24 1.95049 0.00003 0.00007 -0.00024 -0.00017 1.95031 A25 1.91134 -0.00003 -0.00004 -0.00034 -0.00038 1.91096 A26 1.91310 0.00003 0.00002 0.00040 0.00042 1.91351 A27 1.92154 0.00002 0.00005 0.00023 0.00028 1.92183 A28 1.91133 -0.00003 -0.00004 -0.00033 -0.00036 1.91096 A29 1.88471 -0.00001 -0.00004 -0.00013 -0.00018 1.88453 A30 1.92158 0.00001 0.00005 0.00015 0.00021 1.92179 A31 3.12545 -0.00008 -0.00005 -0.00132 -0.00138 3.12407 A32 3.15067 0.00005 0.00003 0.00077 0.00080 3.15147 D1 -1.05786 0.00002 0.00013 0.00415 0.00428 -1.05358 D2 1.03933 -0.00002 0.00007 0.00379 0.00386 1.04319 D3 -3.12758 0.00004 0.00018 0.00438 0.00456 -3.12302 D4 1.03122 0.00001 0.00011 0.00412 0.00423 1.03545 D5 3.12841 -0.00002 0.00005 0.00376 0.00381 3.13222 D6 -1.03850 0.00003 0.00016 0.00435 0.00451 -1.03399 D7 3.13140 0.00002 0.00013 0.00423 0.00436 3.13577 D8 -1.05459 -0.00001 0.00007 0.00386 0.00394 -1.05065 D9 1.06168 0.00004 0.00018 0.00446 0.00464 1.06632 D10 1.04889 0.00000 -0.00001 0.00039 0.00038 1.04927 D11 -1.04938 0.00000 0.00002 0.00031 0.00033 -1.04906 D12 3.14133 0.00000 0.00001 0.00039 0.00040 -3.14146 D13 3.13869 -0.00001 0.00001 0.00016 0.00017 3.13886 D14 1.04042 -0.00001 0.00003 0.00008 0.00012 1.04053 D15 -1.05206 -0.00001 0.00002 0.00016 0.00018 -1.05188 D16 -1.04090 0.00001 -0.00002 0.00060 0.00059 -1.04031 D17 -3.13918 0.00001 0.00001 0.00053 0.00054 -3.13864 D18 1.05153 0.00001 0.00000 0.00061 0.00060 1.05214 D19 1.05451 0.00001 -0.00009 -0.00365 -0.00374 1.05077 D20 -3.13148 -0.00002 -0.00015 -0.00402 -0.00417 -3.13565 D21 -1.06174 -0.00004 -0.00020 -0.00429 -0.00449 -1.06623 D22 -3.12850 0.00003 -0.00007 -0.00354 -0.00361 -3.13211 D23 -1.03130 -0.00001 -0.00013 -0.00391 -0.00404 -1.03534 D24 1.03844 -0.00003 -0.00017 -0.00418 -0.00436 1.03408 D25 -1.03943 0.00002 -0.00009 -0.00356 -0.00364 -1.04307 D26 1.05777 -0.00002 -0.00015 -0.00393 -0.00407 1.05370 D27 3.12751 -0.00004 -0.00019 -0.00420 -0.00439 3.12312 D28 3.10884 -0.00004 0.00002 -0.00152 -0.00150 3.10734 D29 1.02285 -0.00001 0.00006 -0.00116 -0.00110 1.02176 D30 -1.06315 0.00002 0.00011 -0.00077 -0.00067 -1.06382 D31 1.06362 -0.00003 -0.00013 -0.00047 -0.00060 1.06301 D32 -1.02237 0.00000 -0.00009 -0.00011 -0.00020 -1.02258 D33 -3.10838 0.00004 -0.00004 0.00027 0.00023 -3.10815 D34 -1.05534 -0.00003 -0.00006 -0.00104 -0.00110 -1.05644 D35 -3.14133 0.00000 -0.00001 -0.00068 -0.00070 3.14116 D36 1.05585 0.00003 0.00003 -0.00030 -0.00026 1.05559 Item Value Threshold Converged? Maximum Force 0.000589 0.000015 NO RMS Force 0.000093 0.000010 NO Maximum Displacement 0.007436 0.000060 NO RMS Displacement 0.002244 0.000040 NO Predicted change in Energy=-1.833412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254057 -1.674092 1.216010 2 1 0 3.343059 -1.675351 1.177304 3 1 0 1.879978 -0.649872 1.206915 4 1 0 1.907843 -2.194728 2.108431 5 6 0 2.201633 -1.677129 -1.253929 6 1 0 3.291275 -1.673089 -1.260990 7 1 0 1.825790 -2.203964 -2.131456 8 1 0 1.825844 -0.653728 -1.236601 9 6 0 2.254238 -3.817381 -0.021086 10 1 0 1.907915 -4.329783 0.876049 11 1 0 1.880383 -4.321839 -0.912601 12 1 0 3.343238 -3.783100 -0.039153 13 6 0 0.207952 -2.395264 -0.010111 14 1 0 -0.125643 -2.892832 -0.925042 15 1 0 -0.125833 -1.354174 -0.036103 16 7 0 1.734113 -2.395696 -0.009070 17 6 0 -0.333918 -3.073518 1.163709 18 7 0 -0.742647 -3.616448 2.103303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089690 0.000000 3 H 1.090433 1.786921 0.000000 4 H 1.089652 1.787903 1.788879 0.000000 5 C 2.470497 2.685842 2.685977 3.414628 0.000000 6 H 2.685396 2.438844 3.021471 3.679537 1.089673 7 H 3.416095 3.678237 3.682779 4.240692 1.090352 8 H 2.690689 3.028628 2.444119 3.683836 1.090352 9 C 2.474691 2.685138 3.417773 2.699599 2.470496 10 H 2.699645 3.032557 3.694861 2.465202 3.414623 11 H 3.417774 3.675734 4.239775 3.694860 2.685926 12 H 2.685082 2.433593 3.675722 3.032393 2.685900 13 C 2.491989 3.428866 2.706145 2.723613 2.457145 14 H 3.425260 4.234857 3.687632 3.718115 2.646189 15 H 2.708138 3.689000 2.462604 3.072686 2.646602 16 N 1.513894 2.124874 2.132557 2.134100 1.511485 17 C 2.942574 3.933855 3.282875 2.586555 3.771458 18 N 3.679711 4.617177 4.059833 3.007726 4.868341 6 7 8 9 10 6 H 0.000000 7 H 1.785270 0.000000 8 H 1.785268 1.789971 0.000000 9 C 2.685292 2.690789 3.416094 0.000000 10 H 3.679489 3.683876 4.240684 1.089654 0.000000 11 H 3.021236 2.444174 3.682796 1.090433 1.788879 12 H 2.438797 3.028870 3.678225 1.089690 1.787907 13 C 3.404866 2.674715 2.674846 2.491951 2.723511 14 H 3.643620 2.395426 2.986463 2.708461 3.073127 15 H 3.643993 2.986885 2.396010 3.425253 3.717849 16 N 2.124669 2.133000 2.133003 1.513890 2.134088 17 C 4.580654 4.034672 4.035027 2.942044 2.585878 18 N 5.600682 5.150259 5.150710 3.678957 3.006739 11 12 13 14 15 11 H 0.000000 12 H 1.786923 0.000000 13 C 2.706142 3.428841 0.000000 14 H 2.462997 3.689243 1.093599 0.000000 15 H 3.687844 4.234873 1.093599 1.776987 0.000000 16 N 2.132554 2.124872 1.526161 2.131863 2.131877 17 C 3.282148 3.933429 1.459967 2.106871 2.106891 18 N 4.058761 4.616530 2.619436 3.174143 3.174177 16 17 18 16 N 0.000000 17 C 2.472166 0.000000 18 N 3.476592 1.159599 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 0.586851 -0.886915 1.237340 2 1 0 1.419530 -1.589509 1.216536 3 1 0 0.655790 -0.250199 2.119883 4 1 0 -0.360707 -1.424927 1.232845 5 6 0 1.974599 0.739604 -0.000378 6 1 0 2.791231 0.018150 -0.000769 7 1 0 2.026061 1.360355 -0.895301 8 1 0 2.026717 1.360121 0.894670 9 6 0 0.586082 -0.886823 -1.237351 10 1 0 -0.361531 -1.424737 -1.232357 11 1 0 0.654586 -0.250055 -2.119892 12 1 0 1.418702 -1.589500 -1.217057 13 6 0 -0.468553 1.001470 0.000355 14 1 0 -0.354239 1.629021 -0.887941 15 1 0 -0.354213 1.628458 0.889046 16 7 0 0.666876 -0.018319 -0.000001 17 6 0 -1.777094 0.353995 0.000145 18 7 0 -2.805909 -0.180991 -0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770603 1.7562140 1.7394615 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9063214506 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000110 -0.000262 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763548 A.U. after 10 cycles NFock= 10 Conv=0.26D-09 -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 -0.000073114 -0.000006694 0.000036521 2 1 0.000025111 -0.000019317 -0.000009524 3 1 0.000000718 0.000019088 -0.000002397 4 1 -0.000004162 0.000008005 0.000019224 5 6 -0.000037715 -0.000000230 0.000003017 6 1 0.000014697 0.000018997 -0.000031393 7 1 0.000009929 0.000015207 -0.000034805 8 1 0.000007475 0.000022720 -0.000030856 9 6 -0.000066399 -0.000031558 0.000023464 10 1 -0.000000550 -0.000020930 -0.000000514 11 1 0.000000119 -0.000007868 -0.000017874 12 1 0.000025396 0.000018235 0.000010501 13 6 -0.000175538 0.000041548 -0.000071353 14 1 0.000049790 -0.000048943 0.000048249 15 1 0.000050292 -0.000017398 0.000064305 16 7 0.000116144 -0.000023526 0.000036721 17 6 0.000064832 0.000043059 -0.000062651 18 7 -0.000007025 -0.000010394 0.000019367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175538 RMS 0.000043091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102802 RMS 0.000026665 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.38D-06 DEPred=-1.83D-06 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4747D-02 Trust test= 7.51D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00280 0.04551 Eigenvalues --- 0.04818 0.04902 0.05044 0.05299 0.05515 Eigenvalues --- 0.05744 0.05814 0.05841 0.05872 0.05892 Eigenvalues --- 0.05906 0.05944 0.14258 0.14374 0.15090 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.16324 0.16749 Eigenvalues --- 0.22001 0.25831 0.28474 0.28523 0.30576 Eigenvalues --- 0.33661 0.36690 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37258 0.38085 1.36230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.42839459D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81109 0.19335 -0.00444 Iteration 1 RMS(Cart)= 0.00096785 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R2 2.06062 0.00002 0.00005 -0.00002 0.00002 2.06064 R3 2.05914 0.00001 0.00005 -0.00005 0.00001 2.05915 R4 2.86085 0.00002 0.00005 0.00000 0.00005 2.86090 R5 2.05918 0.00001 0.00003 -0.00001 0.00002 2.05920 R6 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06049 R7 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06049 R8 2.85629 0.00010 0.00027 -0.00008 0.00019 2.85649 R9 2.05915 0.00001 0.00005 -0.00005 0.00000 2.05915 R10 2.06062 0.00002 0.00005 -0.00002 0.00002 2.06064 R11 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R12 2.86084 0.00003 0.00006 0.00001 0.00007 2.86091 R13 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R14 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R15 2.88403 0.00002 -0.00040 0.00061 0.00021 2.88424 R16 2.75894 -0.00007 -0.00012 -0.00002 -0.00014 2.75880 R17 2.19132 0.00002 0.00004 -0.00004 0.00000 2.19132 A1 1.92157 0.00001 0.00004 -0.00003 0.00001 1.92158 A2 1.92417 0.00000 0.00006 -0.00010 -0.00004 1.92413 A3 1.89013 -0.00003 -0.00003 -0.00015 -0.00018 1.88995 A4 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A5 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A6 1.90274 0.00003 -0.00007 0.00025 0.00018 1.90292 A7 1.91906 -0.00004 -0.00001 -0.00016 -0.00017 1.91889 A8 1.91906 -0.00004 -0.00001 -0.00016 -0.00016 1.91889 A9 1.89273 0.00004 0.00007 0.00011 0.00018 1.89291 A10 1.92570 -0.00004 -0.00007 -0.00010 -0.00017 1.92553 A11 1.90341 0.00004 0.00001 0.00016 0.00017 1.90358 A12 1.90342 0.00003 0.00001 0.00015 0.00016 1.90358 A13 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A14 1.92418 0.00000 0.00006 -0.00010 -0.00004 1.92414 A15 1.90273 0.00003 -0.00006 0.00027 0.00021 1.90293 A16 1.92158 0.00001 0.00004 -0.00004 0.00000 1.92158 A17 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A18 1.89014 -0.00003 -0.00003 -0.00015 -0.00019 1.88995 A19 1.89668 0.00008 0.00015 0.00054 0.00070 1.89738 A20 1.88124 -0.00003 -0.00004 -0.00005 -0.00008 1.88116 A21 1.92630 0.00003 -0.00004 0.00001 -0.00003 1.92627 A22 1.88126 -0.00004 -0.00004 -0.00008 -0.00012 1.88114 A23 1.92633 0.00003 -0.00005 -0.00004 -0.00009 1.92623 A24 1.95031 -0.00007 0.00002 -0.00035 -0.00033 1.94998 A25 1.91096 0.00002 0.00008 0.00009 0.00017 1.91113 A26 1.91351 0.00001 -0.00008 0.00022 0.00014 1.91366 A27 1.92183 -0.00002 -0.00006 -0.00015 -0.00021 1.92161 A28 1.91096 0.00001 0.00008 0.00008 0.00016 1.91112 A29 1.88453 0.00000 0.00004 -0.00016 -0.00012 1.88441 A30 1.92179 -0.00001 -0.00005 -0.00008 -0.00013 1.92165 A31 3.12407 0.00000 0.00027 -0.00050 -0.00023 3.12385 A32 3.15147 0.00000 -0.00016 0.00026 0.00010 3.15157 D1 -1.05358 -0.00002 -0.00084 -0.00095 -0.00179 -1.05537 D2 1.04319 0.00001 -0.00074 -0.00066 -0.00140 1.04178 D3 -3.12302 -0.00001 -0.00090 -0.00072 -0.00162 -3.12464 D4 1.03545 -0.00002 -0.00082 -0.00104 -0.00187 1.03358 D5 3.13222 0.00000 -0.00073 -0.00075 -0.00148 3.13074 D6 -1.03399 -0.00001 -0.00089 -0.00081 -0.00169 -1.03569 D7 3.13577 -0.00001 -0.00085 -0.00089 -0.00174 3.13402 D8 -1.05065 0.00001 -0.00076 -0.00060 -0.00136 -1.05201 D9 1.06632 -0.00001 -0.00091 -0.00066 -0.00157 1.06475 D10 1.04927 0.00001 -0.00007 0.00009 0.00002 1.04930 D11 -1.04906 -0.00001 -0.00007 -0.00028 -0.00035 -1.04941 D12 -3.14146 0.00000 -0.00008 -0.00013 -0.00021 3.14151 D13 3.13886 0.00001 -0.00003 0.00006 0.00002 3.13888 D14 1.04053 -0.00001 -0.00003 -0.00032 -0.00035 1.04018 D15 -1.05188 0.00000 -0.00004 -0.00017 -0.00021 -1.05208 D16 -1.04031 0.00001 -0.00011 0.00013 0.00002 -1.04029 D17 -3.13864 -0.00001 -0.00010 -0.00025 -0.00035 -3.13899 D18 1.05214 0.00000 -0.00011 -0.00010 -0.00021 1.05193 D19 1.05077 -0.00002 0.00073 0.00037 0.00109 1.05186 D20 -3.13565 0.00001 0.00082 0.00066 0.00148 -3.13417 D21 -1.06623 0.00001 0.00089 0.00046 0.00135 -1.06487 D22 -3.13211 -0.00001 0.00070 0.00053 0.00123 -3.13088 D23 -1.03534 0.00002 0.00079 0.00083 0.00162 -1.03372 D24 1.03408 0.00002 0.00086 0.00063 0.00149 1.03557 D25 -1.04307 -0.00001 0.00071 0.00043 0.00114 -1.04193 D26 1.05370 0.00001 0.00080 0.00072 0.00153 1.05522 D27 3.12312 0.00001 0.00087 0.00052 0.00139 3.12452 D28 3.10734 0.00003 0.00028 0.00089 0.00117 3.10852 D29 1.02176 0.00003 0.00019 0.00097 0.00117 1.02292 D30 -1.06382 0.00003 0.00010 0.00102 0.00112 -1.06269 D31 1.06301 -0.00002 0.00014 0.00032 0.00046 1.06348 D32 -1.02258 -0.00003 0.00006 0.00040 0.00046 -1.02212 D33 -3.10815 -0.00003 -0.00003 0.00045 0.00042 -3.10773 D34 -1.05644 0.00001 0.00022 0.00065 0.00087 -1.05557 D35 3.14116 0.00000 0.00013 0.00073 0.00086 -3.14116 D36 1.05559 0.00000 0.00004 0.00078 0.00082 1.05641 Item Value Threshold Converged? Maximum Force 0.000103 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.003001 0.000060 NO RMS Displacement 0.000968 0.000040 NO Predicted change in Energy=-2.404585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253765 -1.674282 1.216162 2 1 0 3.342817 -1.676873 1.178316 3 1 0 1.880918 -0.649607 1.206321 4 1 0 1.906255 -2.194095 2.108565 5 6 0 2.201473 -1.676874 -1.254031 6 1 0 3.291124 -1.672395 -1.261273 7 1 0 1.825861 -2.203610 -2.131731 8 1 0 1.825438 -0.653550 -1.236739 9 6 0 2.254224 -3.817521 -0.021373 10 1 0 1.906842 -4.330623 0.874952 11 1 0 1.881584 -4.321410 -0.913734 12 1 0 3.343265 -3.783095 -0.038003 13 6 0 0.207888 -2.395466 -0.010192 14 1 0 -0.125571 -2.893955 -0.924608 15 1 0 -0.125839 -1.354419 -0.036474 16 7 0 1.734162 -2.395775 -0.009163 17 6 0 -0.333440 -3.073015 1.164197 18 7 0 -0.741488 -3.615426 2.104384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089713 0.000000 3 H 1.090445 1.786955 0.000000 4 H 1.089656 1.787901 1.788891 0.000000 5 C 2.470748 2.686815 2.685398 3.414927 0.000000 6 H 2.685853 2.440141 3.020562 3.680468 1.089684 7 H 3.416384 3.678997 3.682464 4.241069 1.090364 8 H 2.691112 3.030202 2.443693 3.683867 1.090364 9 C 2.474867 2.684523 3.417934 2.700598 2.470748 10 H 2.700541 3.032563 3.695992 2.467094 3.414932 11 H 3.417933 3.674976 4.239902 3.695994 2.685461 12 H 2.684592 2.432201 3.674989 3.032766 2.686741 13 C 2.491919 3.428805 2.706835 2.722890 2.457212 14 H 3.425162 4.234772 3.688354 3.717292 2.646685 15 H 2.708122 3.689345 2.463407 3.071751 2.646281 16 N 1.513922 2.124782 2.132614 2.134259 1.511587 17 C 2.941561 3.932464 3.282996 2.584679 3.771315 18 N 3.678113 4.614882 4.059510 3.005120 4.868055 6 7 8 9 10 6 H 0.000000 7 H 1.785184 0.000000 8 H 1.785185 1.789887 0.000000 9 C 2.685904 2.691062 3.416385 0.000000 10 H 3.680471 3.683868 4.241077 1.089655 0.000000 11 H 3.020739 2.443706 3.682483 1.090446 1.788889 12 H 2.440115 3.030014 3.678970 1.089712 1.787900 13 C 3.405052 2.674990 2.674913 2.491958 2.723005 14 H 3.644086 2.396207 2.987186 2.707809 3.071340 15 H 3.643746 2.986697 2.395691 3.425171 3.717564 16 N 2.124898 2.133221 2.133219 1.513927 2.134271 17 C 4.580622 4.035044 4.034731 2.942086 2.585363 18 N 5.600445 5.150648 5.150236 3.678856 3.006104 11 12 13 14 15 11 H 0.000000 12 H 1.786953 0.000000 13 C 2.706826 3.428830 0.000000 14 H 2.463009 3.689100 1.093546 0.000000 15 H 3.688139 4.234755 1.093546 1.777345 0.000000 16 N 2.132616 2.124783 1.526274 2.131861 2.131847 17 C 3.283690 3.932894 1.459896 2.106745 2.106722 18 N 4.060537 4.615533 2.619360 3.174061 3.174027 16 17 18 16 N 0.000000 17 C 2.471923 0.000000 18 N 3.476129 1.159598 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 0.585551 -0.886829 1.237451 2 1 0 1.417064 -1.590829 1.216371 3 1 0 0.655863 -0.250192 2.119959 4 1 0 -0.362890 -1.423294 1.233331 5 6 0 1.974844 0.739231 0.000361 6 1 0 2.791457 0.017736 0.000703 7 1 0 2.027229 1.359835 -0.894624 8 1 0 2.026633 1.360008 0.895263 9 6 0 0.586310 -0.886954 -1.237416 10 1 0 -0.362065 -1.423535 -1.233763 11 1 0 0.657017 -0.250386 -2.119943 12 1 0 1.417899 -1.590848 -1.215830 13 6 0 -0.468301 1.001788 -0.000362 14 1 0 -0.353873 1.628410 -0.889235 15 1 0 -0.353900 1.628984 0.888110 16 7 0 0.666868 -0.018459 0.000001 17 6 0 -1.776780 0.354349 -0.000145 18 7 0 -2.805464 -0.180884 0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766400 1.7564930 1.7397622 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9094832536 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000132 0.000118 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763808 A.U. after 9 cycles NFock= 9 Conv=0.46D-09 -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 -0.000003235 -0.000000274 -0.000000270 2 1 0.000013127 -0.000000333 -0.000001861 3 1 -0.000004605 0.000007598 -0.000004674 4 1 -0.000000936 -0.000008026 0.000002657 5 6 -0.000004576 -0.000007397 0.000010859 6 1 0.000013755 0.000002993 -0.000006451 7 1 -0.000002931 -0.000002654 -0.000010507 8 1 -0.000001162 0.000009781 -0.000002834 9 6 -0.000011406 0.000003263 0.000000050 10 1 -0.000004341 0.000002034 0.000011653 11 1 -0.000003592 0.000000912 -0.000008884 12 1 0.000013033 0.000001259 0.000001223 13 6 -0.000077852 0.000016223 -0.000027963 14 1 0.000020280 -0.000015732 0.000008774 15 1 0.000020011 0.000000540 0.000019787 16 7 0.000028773 -0.000005940 0.000014862 17 6 0.000021287 0.000008153 -0.000026861 18 7 -0.000015633 -0.000012401 0.000020437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077852 RMS 0.000015732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031257 RMS 0.000008569 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.60D-07 DEPred=-2.40D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.03D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.00326 0.04601 Eigenvalues --- 0.04849 0.04938 0.05045 0.05261 0.05379 Eigenvalues --- 0.05624 0.05785 0.05814 0.05839 0.05870 Eigenvalues --- 0.05896 0.05913 0.13269 0.14359 0.14560 Eigenvalues --- 0.15908 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16193 0.17064 Eigenvalues --- 0.21822 0.25843 0.28450 0.28534 0.30407 Eigenvalues --- 0.33334 0.36622 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37251 Eigenvalues --- 0.37253 0.37869 1.36689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.55699909D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01571 -0.02587 0.00455 0.00561 Iteration 1 RMS(Cart)= 0.00057299 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00001 0.00001 0.00003 0.00004 2.05930 R2 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 R3 2.05915 0.00001 0.00001 0.00000 0.00001 2.05916 R4 2.86090 0.00000 0.00002 -0.00003 -0.00001 2.86089 R5 2.05920 0.00001 0.00000 0.00003 0.00003 2.05924 R6 2.06049 0.00001 0.00001 0.00002 0.00003 2.06051 R7 2.06049 0.00001 0.00001 0.00002 0.00002 2.06051 R8 2.85649 0.00001 0.00004 0.00000 0.00004 2.85652 R9 2.05915 0.00001 0.00001 0.00001 0.00002 2.05917 R10 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 R11 2.05926 0.00001 0.00001 0.00003 0.00004 2.05929 R12 2.86091 -0.00001 0.00002 -0.00006 -0.00003 2.86087 R13 2.06650 -0.00001 0.00000 -0.00004 -0.00004 2.06646 R14 2.06650 -0.00001 0.00000 -0.00004 -0.00004 2.06646 R15 2.88424 0.00003 -0.00003 0.00021 0.00019 2.88443 R16 2.75880 0.00000 -0.00001 -0.00002 -0.00002 2.75878 R17 2.19132 0.00003 0.00000 0.00001 0.00002 2.19134 A1 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A2 1.92413 0.00000 0.00000 -0.00001 0.00000 1.92413 A3 1.88995 0.00000 -0.00001 -0.00002 -0.00003 1.88992 A4 1.92476 0.00001 0.00000 0.00004 0.00004 1.92480 A5 1.89987 -0.00001 0.00000 -0.00002 -0.00003 1.89985 A6 1.90292 0.00000 0.00001 0.00000 0.00001 1.90293 A7 1.91889 -0.00001 0.00000 -0.00005 -0.00006 1.91884 A8 1.91889 -0.00001 0.00000 -0.00005 -0.00006 1.91884 A9 1.89291 0.00001 0.00001 0.00009 0.00010 1.89301 A10 1.92553 0.00000 -0.00001 -0.00005 -0.00006 1.92548 A11 1.90358 0.00000 0.00000 0.00003 0.00003 1.90362 A12 1.90358 0.00000 0.00000 0.00004 0.00004 1.90362 A13 1.92476 0.00001 0.00000 0.00005 0.00005 1.92481 A14 1.92414 0.00000 0.00000 -0.00001 0.00000 1.92413 A15 1.90293 -0.00001 0.00001 -0.00003 -0.00003 1.90291 A16 1.92158 0.00000 0.00000 0.00002 0.00002 1.92160 A17 1.89987 -0.00001 0.00000 -0.00002 -0.00002 1.89985 A18 1.88995 0.00000 -0.00001 -0.00001 -0.00002 1.88993 A19 1.89738 0.00003 0.00005 0.00031 0.00036 1.89774 A20 1.88116 -0.00002 0.00000 -0.00016 -0.00016 1.88100 A21 1.92627 0.00000 -0.00003 0.00000 -0.00003 1.92623 A22 1.88114 -0.00002 0.00000 -0.00012 -0.00012 1.88102 A23 1.92623 0.00001 -0.00003 0.00008 0.00004 1.92628 A24 1.94998 0.00000 0.00002 -0.00010 -0.00008 1.94990 A25 1.91113 0.00000 0.00000 0.00004 0.00003 1.91116 A26 1.91366 0.00000 0.00000 0.00002 0.00002 1.91368 A27 1.92161 0.00001 0.00001 0.00002 0.00003 1.92165 A28 1.91112 0.00000 0.00000 0.00005 0.00004 1.91116 A29 1.88441 0.00000 -0.00001 -0.00005 -0.00006 1.88435 A30 1.92165 0.00000 0.00001 -0.00008 -0.00007 1.92159 A31 3.12385 0.00001 0.00000 0.00017 0.00017 3.12402 A32 3.15157 0.00000 0.00000 -0.00007 -0.00007 3.15150 D1 -1.05537 0.00000 -0.00004 0.00019 0.00015 -1.05522 D2 1.04178 0.00000 -0.00004 0.00028 0.00024 1.04202 D3 -3.12464 0.00000 -0.00002 0.00021 0.00019 -3.12445 D4 1.03358 0.00000 -0.00004 0.00017 0.00013 1.03371 D5 3.13074 0.00000 -0.00005 0.00026 0.00022 3.13095 D6 -1.03569 0.00000 -0.00003 0.00020 0.00017 -1.03552 D7 3.13402 0.00000 -0.00004 0.00021 0.00017 3.13420 D8 -1.05201 0.00000 -0.00004 0.00030 0.00026 -1.05175 D9 1.06475 0.00000 -0.00002 0.00023 0.00021 1.06496 D10 1.04930 0.00000 -0.00001 0.00019 0.00018 1.04948 D11 -1.04941 0.00000 0.00000 0.00011 0.00011 -1.04930 D12 3.14151 0.00000 -0.00001 0.00021 0.00020 -3.14147 D13 3.13888 0.00000 0.00000 0.00019 0.00019 3.13908 D14 1.04018 0.00000 0.00000 0.00012 0.00012 1.04030 D15 -1.05208 0.00000 0.00000 0.00021 0.00021 -1.05187 D16 -1.04029 0.00000 -0.00001 0.00018 0.00017 -1.04012 D17 -3.13899 0.00000 -0.00001 0.00010 0.00010 -3.13890 D18 1.05193 0.00000 -0.00001 0.00020 0.00019 1.05212 D19 1.05186 0.00000 0.00003 0.00008 0.00011 1.05198 D20 -3.13417 0.00000 0.00003 0.00016 0.00019 -3.13398 D21 -1.06487 0.00000 0.00001 0.00009 0.00010 -1.06477 D22 -3.13088 0.00000 0.00004 0.00011 0.00015 -3.13073 D23 -1.03372 0.00000 0.00003 0.00019 0.00022 -1.03350 D24 1.03557 0.00000 0.00002 0.00011 0.00013 1.03570 D25 -1.04193 0.00000 0.00003 0.00011 0.00014 -1.04179 D26 1.05522 0.00000 0.00003 0.00020 0.00022 1.05545 D27 3.12452 0.00000 0.00002 0.00012 0.00013 3.12465 D28 3.10852 0.00000 0.00004 -0.00086 -0.00082 3.10770 D29 1.02292 0.00001 0.00005 -0.00088 -0.00084 1.02208 D30 -1.06269 0.00000 0.00005 -0.00087 -0.00081 -1.06351 D31 1.06348 -0.00001 -0.00002 -0.00108 -0.00110 1.06238 D32 -1.02212 -0.00001 -0.00001 -0.00110 -0.00112 -1.02324 D33 -3.10773 -0.00001 -0.00001 -0.00109 -0.00109 -3.10882 D34 -1.05557 0.00000 0.00001 -0.00103 -0.00102 -1.05659 D35 -3.14116 0.00000 0.00002 -0.00106 -0.00104 3.14098 D36 1.05641 -0.00001 0.00002 -0.00104 -0.00102 1.05539 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.002743 0.000060 NO RMS Displacement 0.000573 0.000040 NO Predicted change in Energy=-3.229319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253931 -1.673991 1.216078 2 1 0 3.342996 -1.676549 1.178054 3 1 0 1.881031 -0.649325 1.206121 4 1 0 1.906588 -2.193719 2.108602 5 6 0 2.201468 -1.677042 -1.254150 6 1 0 3.291137 -1.672754 -1.261667 7 1 0 1.825594 -2.203800 -2.131742 8 1 0 1.825667 -0.653616 -1.236993 9 6 0 2.254039 -3.817475 -0.021035 10 1 0 1.906495 -4.330369 0.875359 11 1 0 1.881403 -4.321418 -0.913379 12 1 0 3.343106 -3.783194 -0.037555 13 6 0 0.207828 -2.395227 -0.010078 14 1 0 -0.125513 -2.893132 -0.924831 15 1 0 -0.125683 -1.354109 -0.035410 16 7 0 1.734200 -2.395664 -0.009079 17 6 0 -0.333414 -3.073724 1.163787 18 7 0 -0.741596 -3.616878 2.103498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089732 0.000000 3 H 1.090456 1.786986 0.000000 4 H 1.089662 1.787919 1.788932 0.000000 5 C 2.470787 2.686764 2.685483 3.414969 0.000000 6 H 2.686079 2.440275 3.020891 3.680638 1.089703 7 H 3.416441 3.679028 3.682499 4.241129 1.090377 8 H 2.691121 3.030039 2.443746 3.683948 1.090377 9 C 2.474868 2.684624 3.417926 2.700492 2.470787 10 H 2.700582 3.032807 3.695962 2.467014 3.414961 11 H 3.417928 3.675007 4.239876 3.695958 2.685385 12 H 2.684518 2.432213 3.674987 3.032492 2.686879 13 C 2.492022 3.428911 2.706829 2.723086 2.457255 14 H 3.425135 4.234708 3.688068 3.717570 2.646161 15 H 2.707602 3.688929 2.462726 3.071133 2.646742 16 N 1.513916 2.124767 2.132597 2.134262 1.511608 17 C 2.942165 3.932975 3.283789 2.585477 3.771308 18 N 3.679063 4.615757 4.060767 3.006374 4.868099 6 7 8 9 10 6 H 0.000000 7 H 1.785176 0.000000 8 H 1.785176 1.789873 0.000000 9 C 2.685995 2.691207 3.416439 0.000000 10 H 3.680629 3.683951 4.241117 1.089665 0.000000 11 H 3.020609 2.443733 3.682473 1.090456 1.788936 12 H 2.440310 3.030338 3.679067 1.089732 1.787921 13 C 3.405177 2.674933 2.675057 2.491964 2.722911 14 H 3.643663 2.395544 2.986633 2.708048 3.071708 15 H 3.644159 2.987317 2.396301 3.425121 3.717173 16 N 2.125000 2.133275 2.133277 1.513909 2.134244 17 C 4.580710 4.034674 4.035133 2.941408 2.584480 18 N 5.600615 5.150195 5.150790 3.678004 3.004960 11 12 13 14 15 11 H 0.000000 12 H 1.786989 0.000000 13 C 2.706846 3.428874 0.000000 14 H 2.463299 3.689280 1.093526 0.000000 15 H 3.688380 4.234732 1.093526 1.777544 0.000000 16 N 2.132594 2.124766 1.526372 2.131809 2.131829 17 C 3.282799 3.932349 1.459884 2.106694 2.106728 18 N 4.059316 4.614820 2.619359 3.173979 3.174019 16 17 18 16 N 0.000000 17 C 2.471924 0.000000 18 N 3.476192 1.159606 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 0.586468 -0.887031 1.237385 2 1 0 1.418101 -1.590899 1.215680 3 1 0 0.657243 -0.250464 2.119921 4 1 0 -0.361887 -1.423663 1.233773 5 6 0 1.974853 0.739261 -0.000496 6 1 0 2.791583 0.017870 -0.001017 7 1 0 2.026512 1.360142 -0.895348 8 1 0 2.027376 1.359826 0.894524 9 6 0 0.585382 -0.886785 -1.237482 10 1 0 -0.363076 -1.423236 -1.233241 11 1 0 0.655608 -0.250072 -2.119955 12 1 0 1.416896 -1.590817 -1.216532 13 6 0 -0.468334 1.001829 0.000543 14 1 0 -0.353887 1.628987 -0.887924 15 1 0 -0.353853 1.628116 0.889620 16 7 0 0.666894 -0.018500 -0.000002 17 6 0 -1.776756 0.354303 0.000211 18 7 0 -2.805507 -0.180822 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765901 1.7564668 1.7397297 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9070905537 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000158 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763820 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -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 0.000000234 -0.000000482 -0.000007967 2 1 0.000000678 0.000001028 0.000002719 3 1 0.000000807 0.000000755 -0.000000366 4 1 -0.000004270 -0.000005735 0.000001233 5 6 0.000002585 -0.000000036 0.000003014 6 1 0.000002733 -0.000001787 0.000004976 7 1 -0.000000940 -0.000003699 0.000000988 8 1 -0.000003575 0.000001838 0.000003483 9 6 0.000011622 0.000002811 -0.000003683 10 1 0.000000882 0.000001391 0.000000721 11 1 -0.000000538 -0.000000926 -0.000000794 12 1 0.000001006 -0.000002159 -0.000002207 13 6 -0.000002467 -0.000000576 -0.000000169 14 1 -0.000000662 -0.000001730 -0.000002106 15 1 -0.000000319 0.000002215 -0.000001928 16 7 0.000000781 -0.000001563 -0.000003955 17 6 -0.000005201 0.000012113 -0.000000471 18 7 -0.000003355 -0.000003459 0.000006510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012113 RMS 0.000003536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011886 RMS 0.000004261 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.17D-08 DEPred=-3.23D-08 R= 3.64D-01 Trust test= 3.64D-01 RLast= 3.16D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00291 0.00441 0.04375 Eigenvalues --- 0.04769 0.04988 0.05048 0.05145 0.05373 Eigenvalues --- 0.05764 0.05786 0.05820 0.05839 0.05870 Eigenvalues --- 0.05916 0.05925 0.11286 0.14533 0.14836 Eigenvalues --- 0.15921 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16195 0.16238 0.17272 Eigenvalues --- 0.21745 0.25756 0.28378 0.28656 0.30820 Eigenvalues --- 0.32965 0.36585 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37251 Eigenvalues --- 0.37278 0.37564 1.36409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.74210629D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.60585 0.47628 -0.06384 -0.02330 0.00501 Iteration 1 RMS(Cart)= 0.00040102 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 -0.00001 0.00002 0.00001 2.05930 R2 2.06066 0.00000 -0.00001 0.00001 0.00000 2.06067 R3 2.05916 0.00000 -0.00001 0.00002 0.00001 2.05917 R4 2.86089 -0.00001 0.00002 -0.00004 -0.00002 2.86087 R5 2.05924 0.00000 -0.00001 0.00002 0.00001 2.05925 R6 2.06051 0.00000 -0.00001 0.00002 0.00001 2.06052 R7 2.06051 0.00000 -0.00001 0.00002 0.00001 2.06052 R8 2.85652 -0.00001 -0.00001 -0.00001 -0.00002 2.85650 R9 2.05917 0.00000 -0.00001 0.00001 0.00000 2.05917 R10 2.06066 0.00000 -0.00001 0.00001 0.00000 2.06067 R11 2.05929 0.00000 -0.00001 0.00002 0.00001 2.05930 R12 2.86087 0.00000 0.00003 -0.00003 0.00000 2.86087 R13 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R14 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R15 2.88443 0.00001 -0.00002 0.00008 0.00006 2.88448 R16 2.75878 0.00000 0.00001 -0.00001 0.00001 2.75879 R17 2.19134 0.00001 -0.00001 0.00002 0.00001 2.19134 A1 1.92159 0.00000 -0.00001 0.00001 0.00000 1.92159 A2 1.92413 0.00000 -0.00001 0.00001 0.00000 1.92413 A3 1.88992 0.00001 -0.00001 0.00003 0.00002 1.88994 A4 1.92480 0.00000 -0.00002 0.00003 0.00001 1.92482 A5 1.89985 0.00000 0.00001 -0.00001 0.00000 1.89985 A6 1.90293 -0.00001 0.00002 -0.00006 -0.00004 1.90289 A7 1.91884 0.00000 0.00001 0.00000 0.00001 1.91884 A8 1.91884 0.00000 0.00001 0.00000 0.00001 1.91884 A9 1.89301 -0.00001 -0.00003 0.00003 0.00000 1.89300 A10 1.92548 0.00000 0.00001 -0.00001 0.00001 1.92548 A11 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A12 1.90362 -0.00001 -0.00001 -0.00001 -0.00001 1.90361 A13 1.92481 0.00000 -0.00002 0.00003 0.00001 1.92482 A14 1.92413 0.00000 -0.00001 0.00001 0.00000 1.92413 A15 1.90291 0.00000 0.00004 -0.00005 -0.00001 1.90289 A16 1.92160 0.00000 -0.00001 0.00000 -0.00001 1.92159 A17 1.89985 0.00000 0.00001 -0.00002 0.00000 1.89985 A18 1.88993 0.00000 -0.00001 0.00002 0.00001 1.88994 A19 1.89774 0.00000 -0.00008 0.00013 0.00005 1.89779 A20 1.88100 0.00000 0.00006 -0.00008 -0.00002 1.88098 A21 1.92623 0.00000 -0.00001 0.00004 0.00003 1.92626 A22 1.88102 0.00000 0.00004 -0.00010 -0.00005 1.88097 A23 1.92628 -0.00001 -0.00004 0.00002 -0.00003 1.92625 A24 1.94990 0.00001 0.00002 0.00000 0.00002 1.94991 A25 1.91116 0.00000 -0.00001 0.00001 -0.00001 1.91115 A26 1.91368 0.00000 0.00001 -0.00002 -0.00001 1.91367 A27 1.92165 -0.00001 -0.00001 0.00000 -0.00002 1.92163 A28 1.91116 -0.00001 -0.00002 0.00001 -0.00001 1.91115 A29 1.88435 0.00000 0.00000 -0.00001 -0.00001 1.88434 A30 1.92159 0.00001 0.00003 0.00002 0.00005 1.92164 A31 3.12402 0.00000 -0.00012 0.00015 0.00003 3.12405 A32 3.15150 0.00000 0.00006 -0.00008 -0.00002 3.15148 D1 -1.05522 0.00000 -0.00010 0.00009 -0.00001 -1.05523 D2 1.04202 -0.00001 -0.00012 0.00009 -0.00003 1.04199 D3 -3.12445 0.00000 -0.00008 0.00010 0.00002 -3.12443 D4 1.03371 0.00000 -0.00010 0.00010 0.00000 1.03372 D5 3.13095 0.00000 -0.00013 0.00011 -0.00002 3.13093 D6 -1.03552 0.00000 -0.00008 0.00012 0.00003 -1.03549 D7 3.13420 0.00000 -0.00010 0.00010 0.00000 3.13419 D8 -1.05175 0.00000 -0.00012 0.00010 -0.00002 -1.05177 D9 1.06496 0.00000 -0.00008 0.00011 0.00003 1.06499 D10 1.04948 0.00000 -0.00006 -0.00005 -0.00012 1.04936 D11 -1.04930 0.00000 -0.00006 -0.00004 -0.00010 -1.04940 D12 -3.14147 -0.00001 -0.00009 -0.00006 -0.00015 3.14157 D13 3.13908 0.00000 -0.00007 -0.00005 -0.00012 3.13896 D14 1.04030 0.00000 -0.00007 -0.00003 -0.00010 1.04020 D15 -1.05187 -0.00001 -0.00009 -0.00005 -0.00015 -1.05202 D16 -1.04012 0.00000 -0.00006 -0.00006 -0.00012 -1.04024 D17 -3.13890 0.00000 -0.00005 -0.00005 -0.00010 -3.13900 D18 1.05212 -0.00001 -0.00008 -0.00007 -0.00015 1.05197 D19 1.05198 0.00000 -0.00004 -0.00019 -0.00023 1.05174 D20 -3.13398 0.00000 -0.00007 -0.00018 -0.00025 -3.13422 D21 -1.06477 0.00000 -0.00006 -0.00018 -0.00024 -1.06501 D22 -3.13073 0.00000 -0.00004 -0.00019 -0.00023 -3.13096 D23 -1.03350 0.00000 -0.00006 -0.00019 -0.00025 -1.03374 D24 1.03570 0.00000 -0.00005 -0.00019 -0.00024 1.03547 D25 -1.04179 0.00000 -0.00005 -0.00018 -0.00023 -1.04202 D26 1.05545 0.00000 -0.00007 -0.00018 -0.00025 1.05520 D27 3.12465 0.00000 -0.00006 -0.00018 -0.00024 3.12441 D28 3.10770 0.00000 0.00040 0.00027 0.00067 3.10836 D29 1.02208 0.00000 0.00042 0.00027 0.00069 1.02277 D30 -1.06351 0.00000 0.00043 0.00026 0.00068 -1.06282 D31 1.06238 0.00000 0.00043 0.00022 0.00065 1.06302 D32 -1.02324 0.00000 0.00045 0.00022 0.00067 -1.02257 D33 -3.10882 0.00000 0.00046 0.00020 0.00066 -3.10816 D34 -1.05659 0.00001 0.00044 0.00026 0.00070 -1.05589 D35 3.14098 0.00001 0.00047 0.00026 0.00073 -3.14148 D36 1.05539 0.00001 0.00047 0.00025 0.00072 1.05611 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.001964 0.000060 NO RMS Displacement 0.000401 0.000040 NO Predicted change in Energy=-1.560890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253832 -1.674208 1.216148 2 1 0 3.342904 -1.676678 1.178190 3 1 0 1.880853 -0.649567 1.206313 4 1 0 1.906471 -2.194108 2.108571 5 6 0 2.201473 -1.676929 -1.254061 6 1 0 3.291146 -1.672452 -1.261468 7 1 0 1.825770 -2.203669 -2.131741 8 1 0 1.825483 -0.653569 -1.236829 9 6 0 2.254181 -3.817510 -0.021251 10 1 0 1.906847 -4.330476 0.875184 11 1 0 1.881426 -4.321434 -0.913559 12 1 0 3.343246 -3.783136 -0.037971 13 6 0 0.207806 -2.395378 -0.010178 14 1 0 -0.125458 -2.893798 -0.924677 15 1 0 -0.125693 -1.354271 -0.036069 16 7 0 1.734208 -2.395752 -0.009118 17 6 0 -0.333480 -3.073214 1.164054 18 7 0 -0.741738 -3.615838 2.104042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089736 0.000000 3 H 1.090458 1.786992 0.000000 4 H 1.089667 1.787927 1.788947 0.000000 5 C 2.470765 2.686766 2.685462 3.414937 0.000000 6 H 2.686002 2.440210 3.020788 3.680572 1.089708 7 H 3.416420 3.679003 3.682509 4.241091 1.090381 8 H 2.691149 3.030121 2.443772 3.683954 1.090381 9 C 2.474853 2.684611 3.417915 2.700459 2.470765 10 H 2.700447 3.032609 3.695864 2.466843 3.414938 11 H 3.417915 3.675060 4.239866 3.695864 2.685476 12 H 2.684625 2.432326 3.675063 3.032652 2.686750 13 C 2.492024 3.428934 2.706805 2.723062 2.457259 14 H 3.425135 4.234733 3.688221 3.717377 2.646482 15 H 2.707867 3.689110 2.462996 3.071562 2.646378 16 N 1.513905 2.124775 2.132589 2.134230 1.511597 17 C 2.941787 3.932723 3.283157 2.585018 3.771322 18 N 3.678549 4.615392 4.059885 3.005719 4.868132 6 7 8 9 10 6 H 0.000000 7 H 1.785188 0.000000 8 H 1.785188 1.789883 0.000000 9 C 2.686021 2.691131 3.416421 0.000000 10 H 3.680579 3.683949 4.241093 1.089666 0.000000 11 H 3.020837 2.443766 3.682509 1.090458 1.788947 12 H 2.440214 3.030070 3.679002 1.089736 1.787926 13 C 3.405193 2.674994 2.674968 2.492033 2.723088 14 H 3.643940 2.395949 2.987011 2.707786 3.071451 15 H 3.643849 2.986893 2.395809 3.425137 3.717445 16 N 2.124994 2.133263 2.133262 1.513907 2.134233 17 C 4.580743 4.034939 4.034853 2.941923 2.585192 18 N 5.600675 5.150551 5.150445 3.678732 3.005960 11 12 13 14 15 11 H 0.000000 12 H 1.786991 0.000000 13 C 2.706805 3.428940 0.000000 14 H 2.462895 3.689049 1.093525 0.000000 15 H 3.688167 4.234729 1.093525 1.777573 0.000000 16 N 2.132590 2.124775 1.526402 2.131820 2.131816 17 C 3.283342 3.932832 1.459887 2.106718 2.106711 18 N 4.060144 4.615550 2.619366 3.174001 3.173999 16 17 18 16 N 0.000000 17 C 2.471966 0.000000 18 N 3.476257 1.159609 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 0.585898 -0.886882 1.237440 2 1 0 1.417568 -1.590728 1.216249 3 1 0 0.656197 -0.250206 2.119937 4 1 0 -0.362443 -1.423545 1.233381 5 6 0 1.974818 0.739319 0.000082 6 1 0 2.791585 0.017962 0.000182 7 1 0 2.026947 1.360009 -0.894880 8 1 0 2.026792 1.360082 0.895003 9 6 0 0.586087 -0.886940 -1.237413 10 1 0 -0.362239 -1.423628 -1.233461 11 1 0 0.656491 -0.250302 -2.119929 12 1 0 1.417773 -1.590764 -1.216077 13 6 0 -0.468380 1.001814 -0.000102 14 1 0 -0.353911 1.628428 -0.888947 15 1 0 -0.353914 1.628596 0.888626 16 7 0 0.666903 -0.018498 0.000000 17 6 0 -1.776796 0.354265 -0.000035 18 7 0 -2.805561 -0.180839 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765849 1.7564282 1.7396843 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9056158773 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000109 -0.000015 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 8 cycles NFock= 8 Conv=0.60D-09 -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 0.000003340 -0.000000042 -0.000001440 2 1 -0.000001913 0.000000810 0.000000990 3 1 0.000001015 -0.000000299 0.000001298 4 1 -0.000000576 0.000000767 0.000000279 5 6 0.000001954 0.000001246 -0.000002763 6 1 -0.000000983 -0.000002229 0.000003506 7 1 -0.000000537 -0.000001149 0.000001403 8 1 0.000000001 -0.000000737 0.000001739 9 6 0.000001456 0.000002030 -0.000000581 10 1 -0.000001488 -0.000000534 0.000000272 11 1 0.000001206 -0.000000841 0.000000950 12 1 -0.000001958 -0.000001334 0.000000196 13 6 0.000012582 -0.000002531 0.000005406 14 1 -0.000003331 0.000002033 -0.000002657 15 1 -0.000003293 0.000001426 -0.000002807 16 7 -0.000003056 0.000002329 -0.000002944 17 6 -0.000005063 -0.000001201 -0.000002944 18 7 0.000000643 0.000000256 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012582 RMS 0.000002636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004541 RMS 0.000001566 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.08D-08 DEPred=-1.56D-08 R= 6.92D-01 Trust test= 6.92D-01 RLast= 2.22D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00296 0.00531 0.04635 Eigenvalues --- 0.04893 0.05015 0.05051 0.05265 0.05455 Eigenvalues --- 0.05785 0.05790 0.05828 0.05842 0.05870 Eigenvalues --- 0.05922 0.05939 0.12614 0.14511 0.14993 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16142 0.16188 0.16418 0.17042 Eigenvalues --- 0.21715 0.25502 0.28571 0.28669 0.30662 Eigenvalues --- 0.32862 0.36706 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37262 Eigenvalues --- 0.37280 0.37639 1.36164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.66768768D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.74208 0.16167 0.08025 0.01781 -0.00180 Iteration 1 RMS(Cart)= 0.00006287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 -0.00001 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00001 2.86087 R5 2.05925 0.00000 -0.00001 0.00000 0.00000 2.05925 R6 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R7 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 -0.00001 -0.00001 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 -0.00001 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06646 0.00000 0.00001 0.00000 0.00001 2.06647 R14 2.06646 0.00000 0.00001 0.00000 0.00001 2.06647 R15 2.88448 0.00000 -0.00003 0.00001 -0.00002 2.88446 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92159 0.00000 0.00000 -0.00001 -0.00001 1.92158 A2 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A4 1.92482 0.00000 -0.00001 0.00000 -0.00001 1.92481 A5 1.89985 0.00000 0.00000 0.00001 0.00001 1.89986 A6 1.90289 0.00000 0.00001 -0.00001 0.00000 1.90289 A7 1.91884 0.00000 0.00001 0.00001 0.00002 1.91886 A8 1.91884 0.00000 0.00001 0.00001 0.00002 1.91886 A9 1.89300 0.00000 -0.00001 -0.00001 -0.00003 1.89298 A10 1.92548 0.00000 0.00001 0.00001 0.00001 1.92549 A11 1.90361 0.00000 0.00000 -0.00001 -0.00001 1.90360 A12 1.90361 0.00000 0.00000 -0.00001 -0.00001 1.90360 A13 1.92482 0.00000 -0.00001 0.00000 -0.00001 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 -0.00001 0.00000 1.90289 A16 1.92159 0.00000 0.00000 -0.00001 -0.00001 1.92158 A17 1.89985 0.00000 0.00000 0.00001 0.00001 1.89986 A18 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A19 1.89779 0.00000 -0.00006 0.00001 -0.00005 1.89774 A20 1.88098 0.00000 0.00002 0.00000 0.00002 1.88099 A21 1.92626 0.00000 0.00000 -0.00001 -0.00001 1.92625 A22 1.88097 0.00000 0.00003 0.00000 0.00002 1.88099 A23 1.92625 0.00000 0.00000 -0.00001 0.00000 1.92625 A24 1.94991 0.00000 0.00001 0.00001 0.00002 1.94993 A25 1.91115 0.00000 0.00000 0.00000 -0.00001 1.91115 A26 1.91367 0.00000 0.00000 0.00000 -0.00001 1.91367 A27 1.92163 0.00000 0.00001 0.00001 0.00001 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88434 0.00000 0.00001 -0.00001 0.00001 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12405 0.00000 -0.00002 -0.00003 -0.00005 3.12399 A32 3.15148 0.00000 0.00001 0.00001 0.00002 3.15150 D1 -1.05523 0.00000 0.00002 -0.00004 -0.00001 -1.05524 D2 1.04199 0.00000 0.00001 -0.00004 -0.00003 1.04196 D3 -3.12443 0.00000 0.00001 -0.00003 -0.00002 -3.12446 D4 1.03372 0.00000 0.00002 -0.00004 -0.00001 1.03370 D5 3.13093 0.00000 0.00001 -0.00004 -0.00003 3.13091 D6 -1.03549 0.00000 0.00001 -0.00003 -0.00002 -1.03551 D7 3.13419 0.00000 0.00002 -0.00004 -0.00002 3.13417 D8 -1.05177 0.00000 0.00001 -0.00004 -0.00003 -1.05181 D9 1.06499 0.00000 0.00001 -0.00004 -0.00003 1.06496 D10 1.04936 0.00000 0.00001 0.00000 0.00002 1.04937 D11 -1.04940 0.00000 0.00002 0.00001 0.00003 -1.04937 D12 3.14157 0.00000 0.00002 0.00000 0.00003 -3.14159 D13 3.13896 0.00000 0.00001 0.00000 0.00001 3.13897 D14 1.04020 0.00000 0.00002 0.00001 0.00003 1.04023 D15 -1.05202 0.00000 0.00002 0.00000 0.00003 -1.05199 D16 -1.04024 0.00000 0.00002 0.00000 0.00002 -1.04023 D17 -3.13900 0.00000 0.00002 0.00001 0.00003 -3.13897 D18 1.05197 0.00000 0.00003 0.00000 0.00003 1.05200 D19 1.05174 0.00000 0.00002 0.00004 0.00006 1.05181 D20 -3.13422 0.00000 0.00001 0.00003 0.00005 -3.13418 D21 -1.06501 0.00000 0.00002 0.00003 0.00005 -1.06496 D22 -3.13096 0.00000 0.00002 0.00004 0.00006 -3.13091 D23 -1.03374 0.00000 0.00001 0.00003 0.00004 -1.03370 D24 1.03547 0.00000 0.00002 0.00003 0.00005 1.03551 D25 -1.04202 0.00000 0.00002 0.00004 0.00006 -1.04196 D26 1.05520 0.00000 0.00001 0.00003 0.00004 1.05524 D27 3.12441 0.00000 0.00002 0.00003 0.00005 3.12446 D28 3.10836 0.00000 -0.00011 0.00000 -0.00012 3.10824 D29 1.02277 0.00000 -0.00012 0.00000 -0.00012 1.02265 D30 -1.06282 0.00000 -0.00012 0.00000 -0.00012 -1.06294 D31 1.06302 0.00000 -0.00007 -0.00001 -0.00008 1.06294 D32 -1.02257 0.00000 -0.00007 -0.00001 -0.00008 -1.02265 D33 -3.10816 0.00000 -0.00007 -0.00001 -0.00008 -3.10824 D34 -1.05589 0.00000 -0.00010 -0.00001 -0.00011 -1.05600 D35 -3.14148 0.00000 -0.00010 -0.00001 -0.00011 -3.14159 D36 1.05611 0.00000 -0.00010 -0.00001 -0.00011 1.05600 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000292 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-1.049765D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253855 -1.674174 1.216131 2 1 0 3.342925 -1.676671 1.178172 3 1 0 1.880910 -0.649521 1.206278 4 1 0 1.906480 -2.194037 2.108570 5 6 0 2.201465 -1.676947 -1.254071 6 1 0 3.291136 -1.672518 -1.261471 7 1 0 1.825728 -2.203697 -2.131731 8 1 0 1.825503 -0.653578 -1.236836 9 6 0 2.254171 -3.817499 -0.021225 10 1 0 1.906795 -4.330460 0.875199 11 1 0 1.881450 -4.321434 -0.913540 12 1 0 3.343235 -3.783138 -0.037905 13 6 0 0.207813 -2.395358 -0.010161 14 1 0 -0.125481 -2.893683 -0.924706 15 1 0 -0.125708 -1.354252 -0.035984 16 7 0 1.734202 -2.395738 -0.009115 17 6 0 -0.333494 -3.073291 1.164005 18 7 0 -0.741709 -3.615993 2.103968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090457 1.786984 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470759 2.686771 2.685457 3.414931 0.000000 6 H 2.685976 2.440197 3.020769 3.680548 1.089706 7 H 3.416411 3.679008 3.682501 4.241080 1.090381 8 H 2.691123 3.030107 2.443745 3.683926 1.090381 9 C 2.474852 2.684601 3.417919 2.700471 2.470759 10 H 2.700470 3.032632 3.695888 2.466882 3.414931 11 H 3.417919 3.675043 4.239878 3.695888 2.685457 12 H 2.684601 2.432293 3.675043 3.032633 2.686771 13 C 2.492025 3.428932 2.706829 2.723054 2.457250 14 H 3.425146 4.234744 3.688219 3.717410 2.646433 15 H 2.707852 3.689111 2.463001 3.071504 2.646432 16 N 1.513909 2.124781 2.132598 2.134233 1.511592 17 C 2.941874 3.932785 3.283296 2.585106 3.771324 18 N 3.678630 4.615441 4.060041 3.005809 4.868120 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789891 0.000000 9 C 2.685974 2.691125 3.416411 0.000000 10 H 3.680546 3.683927 4.241080 1.089667 0.000000 11 H 3.020766 2.443748 3.682502 1.090457 1.788941 12 H 2.440194 3.030110 3.679007 1.089733 1.787926 13 C 3.405167 2.674966 2.674968 2.492025 2.723054 14 H 3.643890 2.395873 2.986945 2.707851 3.071504 15 H 3.643890 2.986941 2.395875 3.425146 3.717410 16 N 2.124968 2.133250 2.133250 1.513909 2.134233 17 C 4.580726 4.034886 4.034888 2.941874 2.585107 18 N 5.600636 5.150481 5.150480 3.678633 3.005813 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 2.706829 3.428932 0.000000 14 H 2.463000 3.689110 1.093529 0.000000 15 H 3.688219 4.234744 1.093529 1.777548 0.000000 16 N 2.132598 2.124781 1.526390 2.131825 2.131825 17 C 3.283296 3.932786 1.459888 2.106714 2.106714 18 N 4.060045 4.615444 2.619366 3.174009 3.174007 16 17 18 16 N 0.000000 17 C 2.471974 0.000000 18 N 3.476244 1.159609 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 0.585997 -0.886915 1.237422 2 1 0 1.417653 -1.590771 1.216141 3 1 0 0.656382 -0.250276 2.119938 4 1 0 -0.362352 -1.423563 1.233435 5 6 0 1.974812 0.739320 0.000004 6 1 0 2.791556 0.017941 0.000000 7 1 0 2.026855 1.360046 -0.894938 8 1 0 2.026856 1.360036 0.894953 9 6 0 0.585999 -0.886905 -1.237429 10 1 0 -0.362350 -1.423554 -1.233447 11 1 0 0.656385 -0.250259 -2.119940 12 1 0 1.417656 -1.590761 -1.216152 13 6 0 -0.468378 1.001808 0.000003 14 1 0 -0.353918 1.628537 -0.888769 15 1 0 -0.353919 1.628531 0.888779 16 7 0 0.666900 -0.018491 0.000000 17 6 0 -1.776805 0.354282 -0.000001 18 7 0 -2.805551 -0.180860 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765762 1.7564334 1.7396882 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058289811 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000016 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 7 cycles NFock= 7 Conv=0.51D-09 -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 -0.000000554 -0.000000760 0.000000295 2 1 -0.000000334 -0.000000185 0.000000338 3 1 -0.000000065 -0.000000030 0.000000091 4 1 -0.000000440 -0.000000032 0.000000252 5 6 0.000000840 0.000000461 -0.000000824 6 1 0.000000316 -0.000000267 0.000000495 7 1 0.000000747 0.000000133 0.000000173 8 1 0.000000736 -0.000000222 -0.000000036 9 6 -0.000000534 0.000000144 0.000000809 10 1 -0.000000458 -0.000000210 0.000000149 11 1 -0.000000067 -0.000000075 0.000000063 12 1 -0.000000348 -0.000000200 0.000000332 13 6 0.000000242 -0.000000123 -0.000000156 14 1 0.000000225 0.000000381 -0.000000730 15 1 0.000000171 0.000000391 -0.000000588 16 7 0.000000196 -0.000000242 0.000000414 17 6 0.000000324 0.000000629 -0.000000455 18 7 -0.000000999 0.000000206 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000999 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001156 RMS 0.000000207 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.10D-09 DEPred=-1.05D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.81D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00314 0.00529 0.04635 Eigenvalues --- 0.04840 0.05013 0.05061 0.05383 0.05620 Eigenvalues --- 0.05787 0.05803 0.05833 0.05845 0.05870 Eigenvalues --- 0.05920 0.05944 0.12411 0.14469 0.14992 Eigenvalues --- 0.15990 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16141 0.16184 0.16264 0.16928 Eigenvalues --- 0.21717 0.25597 0.28651 0.28671 0.31660 Eigenvalues --- 0.32968 0.36611 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37253 0.37256 Eigenvalues --- 0.37280 0.37645 1.35960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.02749449D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.80204 0.14997 0.03089 0.01098 0.00612 Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05925 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A2 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A6 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A10 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A11 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A18 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A19 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A20 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A21 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A22 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A23 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A26 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12399 0.00000 0.00001 0.00000 0.00001 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.05524 0.00000 0.00001 0.00001 0.00002 -1.05522 D2 1.04196 0.00000 0.00001 0.00001 0.00002 1.04198 D3 -3.12446 0.00000 0.00001 0.00001 0.00002 -3.12444 D4 1.03370 0.00000 0.00001 0.00000 0.00002 1.03372 D5 3.13091 0.00000 0.00001 0.00001 0.00002 3.13093 D6 -1.03551 0.00000 0.00001 0.00000 0.00002 -1.03550 D7 3.13417 0.00000 0.00001 0.00001 0.00002 3.13419 D8 -1.05181 0.00000 0.00001 0.00001 0.00002 -1.05179 D9 1.06496 0.00000 0.00001 0.00001 0.00002 1.06498 D10 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D11 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D14 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D15 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D16 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D17 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D18 1.05200 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05181 0.00000 -0.00001 -0.00001 -0.00002 1.05179 D20 -3.13418 0.00000 -0.00001 -0.00001 -0.00002 -3.13419 D21 -1.06496 0.00000 -0.00001 -0.00001 -0.00001 -1.06498 D22 -3.13091 0.00000 -0.00001 -0.00001 -0.00002 -3.13092 D23 -1.03370 0.00000 -0.00001 0.00000 -0.00001 -1.03372 D24 1.03551 0.00000 -0.00001 0.00000 -0.00001 1.03550 D25 -1.04196 0.00000 -0.00001 -0.00001 -0.00002 -1.04198 D26 1.05524 0.00000 -0.00001 -0.00001 -0.00002 1.05523 D27 3.12446 0.00000 -0.00001 -0.00001 -0.00002 3.12444 D28 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06295 D31 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D32 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D33 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10825 D34 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-2.077069D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -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(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5139 -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) 1.5264 -DE/DX = 0.0 ! ! 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) 110.0987 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2447 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.286 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2835 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8537 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0276 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9427 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9427 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.4596 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3227 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0681 -DE/DX = 0.0 ! ! A12 A(8,5,16) 109.0681 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2835 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2447 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.0276 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0987 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.8537 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.286 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7325 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7731 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.366 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7731 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.366 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.723 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.5006 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.6451 -DE/DX = 0.0 ! ! A27 A(1,16,13) 110.1018 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.5006 -DE/DX = 0.0 ! ! A29 A(5,16,13) 107.965 -DE/DX = 0.0 ! ! A30 A(9,16,13) 110.1018 -DE/DX = 0.0 ! ! A31 L(13,17,18,4,-1) 178.9917 -DE/DX = 0.0 ! ! A32 L(13,17,18,4,-2) 180.5675 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -60.461 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 59.7 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -179.0182 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 59.2267 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 179.3877 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) -59.3305 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 179.575 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -60.2641 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 61.0177 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.1247 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.1245 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) 180.0001 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.8499 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 59.6008 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -60.2747 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -59.6005 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -179.8497 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 60.2749 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 60.264 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) -179.575 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -61.0178 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -179.3877 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -59.2268 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 59.3305 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -59.7 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 60.4609 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 179.0182 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 178.0893 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 58.5936 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -60.9021 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 60.9021 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -58.5935 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) -178.0892 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -60.5043 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 180.0 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 60.5043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253855 -1.674174 1.216131 2 1 0 3.342925 -1.676671 1.178172 3 1 0 1.880910 -0.649521 1.206278 4 1 0 1.906480 -2.194037 2.108570 5 6 0 2.201465 -1.676947 -1.254071 6 1 0 3.291136 -1.672518 -1.261471 7 1 0 1.825728 -2.203697 -2.131731 8 1 0 1.825503 -0.653578 -1.236836 9 6 0 2.254171 -3.817499 -0.021225 10 1 0 1.906795 -4.330460 0.875199 11 1 0 1.881450 -4.321434 -0.913540 12 1 0 3.343235 -3.783138 -0.037905 13 6 0 0.207813 -2.395358 -0.010161 14 1 0 -0.125481 -2.893683 -0.924706 15 1 0 -0.125708 -1.354252 -0.035984 16 7 0 1.734202 -2.395738 -0.009115 17 6 0 -0.333494 -3.073291 1.164005 18 7 0 -0.741709 -3.615993 2.103968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090457 1.786984 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470759 2.686771 2.685457 3.414931 0.000000 6 H 2.685976 2.440197 3.020769 3.680548 1.089706 7 H 3.416411 3.679008 3.682501 4.241080 1.090381 8 H 2.691123 3.030107 2.443745 3.683926 1.090381 9 C 2.474852 2.684601 3.417919 2.700471 2.470759 10 H 2.700470 3.032632 3.695888 2.466882 3.414931 11 H 3.417919 3.675043 4.239878 3.695888 2.685457 12 H 2.684601 2.432293 3.675043 3.032633 2.686771 13 C 2.492025 3.428932 2.706829 2.723054 2.457250 14 H 3.425146 4.234744 3.688219 3.717410 2.646433 15 H 2.707852 3.689111 2.463001 3.071504 2.646432 16 N 1.513909 2.124781 2.132598 2.134233 1.511592 17 C 2.941874 3.932785 3.283296 2.585106 3.771324 18 N 3.678630 4.615441 4.060041 3.005809 4.868120 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789891 0.000000 9 C 2.685974 2.691125 3.416411 0.000000 10 H 3.680546 3.683927 4.241080 1.089667 0.000000 11 H 3.020766 2.443748 3.682502 1.090457 1.788941 12 H 2.440194 3.030110 3.679007 1.089733 1.787926 13 C 3.405167 2.674966 2.674968 2.492025 2.723054 14 H 3.643890 2.395873 2.986945 2.707851 3.071504 15 H 3.643890 2.986941 2.395875 3.425146 3.717410 16 N 2.124968 2.133250 2.133250 1.513909 2.134233 17 C 4.580726 4.034886 4.034888 2.941874 2.585107 18 N 5.600636 5.150481 5.150480 3.678633 3.005813 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 2.706829 3.428932 0.000000 14 H 2.463000 3.689110 1.093529 0.000000 15 H 3.688219 4.234744 1.093529 1.777548 0.000000 16 N 2.132598 2.124781 1.526390 2.131825 2.131825 17 C 3.283296 3.932786 1.459888 2.106714 2.106714 18 N 4.060045 4.615444 2.619366 3.174009 3.174007 16 17 18 16 N 0.000000 17 C 2.471974 0.000000 18 N 3.476244 1.159609 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 0.585997 -0.886915 1.237422 2 1 0 1.417653 -1.590771 1.216141 3 1 0 0.656382 -0.250276 2.119938 4 1 0 -0.362352 -1.423563 1.233435 5 6 0 1.974812 0.739320 0.000004 6 1 0 2.791556 0.017941 0.000000 7 1 0 2.026855 1.360046 -0.894938 8 1 0 2.026856 1.360036 0.894953 9 6 0 0.585999 -0.886905 -1.237429 10 1 0 -0.362350 -1.423554 -1.233447 11 1 0 0.656385 -0.250259 -2.119940 12 1 0 1.417656 -1.590761 -1.216152 13 6 0 -0.468378 1.001808 0.000003 14 1 0 -0.353918 1.628537 -0.888769 15 1 0 -0.353919 1.628531 0.888779 16 7 0 0.666900 -0.018491 0.000000 17 6 0 -1.776805 0.354282 -0.000001 18 7 0 -2.805551 -0.180860 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765762 1.7564334 1.7396882 ********************************************************************** 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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953241 0.389953 0.388589 0.387882 -0.043510 -0.003011 2 H 0.389953 0.490776 -0.022774 -0.020524 -0.002941 0.002966 3 H 0.388589 -0.022774 0.497749 -0.021642 -0.002727 -0.000379 4 H 0.387882 -0.020524 -0.021642 0.469173 0.003515 -0.000007 5 C -0.043510 -0.002941 -0.002727 0.003515 4.926306 0.391931 6 H -0.003011 0.002966 -0.000379 -0.000007 0.391931 0.488266 7 H 0.003738 0.000032 0.000011 -0.000174 0.389359 -0.022245 8 H -0.002932 -0.000404 0.003107 0.000025 0.389359 -0.022245 9 C -0.044244 -0.003286 0.003663 -0.002683 -0.043510 -0.003011 10 H -0.002683 -0.000364 0.000029 0.002661 0.003515 -0.000007 11 H 0.003663 0.000030 -0.000188 0.000029 -0.002727 -0.000379 12 H -0.003286 0.003275 0.000030 -0.000364 -0.002941 0.002966 13 C -0.042348 0.003877 -0.001305 -0.006126 -0.045880 0.003615 14 H 0.003578 -0.000144 0.000016 0.000103 -0.002246 -0.000018 15 H -0.002918 -0.000047 0.003119 -0.000257 -0.002246 -0.000018 16 N 0.229814 -0.028147 -0.029743 -0.027984 0.234965 -0.028042 17 C -0.005725 0.000176 -0.001204 0.009685 0.004182 -0.000216 18 N -0.001584 0.000025 -0.000019 0.002227 -0.000043 0.000000 7 8 9 10 11 12 1 C 0.003738 -0.002932 -0.044244 -0.002683 0.003663 -0.003286 2 H 0.000032 -0.000404 -0.003286 -0.000364 0.000030 0.003275 3 H 0.000011 0.003107 0.003663 0.000029 -0.000188 0.000030 4 H -0.000174 0.000025 -0.002683 0.002661 0.000029 -0.000364 5 C 0.389359 0.389359 -0.043510 0.003515 -0.002727 -0.002941 6 H -0.022245 -0.022245 -0.003011 -0.000007 -0.000379 0.002966 7 H 0.495960 -0.023096 -0.002932 0.000025 0.003107 -0.000404 8 H -0.023096 0.495960 0.003738 -0.000174 0.000011 0.000032 9 C -0.002932 0.003738 4.953241 0.387882 0.388589 0.389953 10 H 0.000025 -0.000174 0.387882 0.469173 -0.021642 -0.020524 11 H 0.003107 0.000011 0.388589 -0.021642 0.497749 -0.022774 12 H -0.000404 0.000032 0.389953 -0.020524 -0.022774 0.490776 13 C -0.003098 -0.003098 -0.042348 -0.006126 -0.001305 0.003877 14 H 0.003455 -0.000471 -0.002918 -0.000257 0.003119 -0.000047 15 H -0.000471 0.003455 0.003578 0.000103 0.000016 -0.000144 16 N -0.028731 -0.028731 0.229814 -0.027984 -0.029743 -0.028147 17 C 0.000126 0.000126 -0.005725 0.009685 -0.001204 0.000176 18 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 0.229814 -0.005725 -0.001584 2 H 0.003877 -0.000144 -0.000047 -0.028147 0.000176 0.000025 3 H -0.001305 0.000016 0.003119 -0.029743 -0.001204 -0.000019 4 H -0.006126 0.000103 -0.000257 -0.027984 0.009685 0.002227 5 C -0.045880 -0.002246 -0.002246 0.234965 0.004182 -0.000043 6 H 0.003615 -0.000018 -0.000018 -0.028042 -0.000216 0.000000 7 H -0.003098 0.003455 -0.000471 -0.028731 0.000126 0.000001 8 H -0.003098 -0.000471 0.003455 -0.028731 0.000126 0.000001 9 C -0.042348 -0.002918 0.003578 0.229814 -0.005725 -0.001584 10 H -0.006126 -0.000257 0.000103 -0.027984 0.009685 0.002227 11 H -0.001305 0.003119 0.000016 -0.029743 -0.001204 -0.000019 12 H 0.003877 -0.000047 -0.000144 -0.028147 0.000176 0.000025 13 C 5.056410 0.386243 0.386243 0.221243 0.258835 -0.080165 14 H 0.386243 0.471656 -0.020931 -0.031022 -0.029257 -0.000374 15 H 0.386243 -0.020931 0.471655 -0.031022 -0.029257 -0.000374 16 N 0.221243 -0.031022 -0.031022 6.853249 -0.037547 -0.001096 17 C 0.258835 -0.029257 -0.029257 -0.037547 4.680689 0.792322 18 N -0.080165 -0.000374 -0.000374 -0.001096 0.792322 6.682903 Mulliken charges: 1 1 C -0.208219 2 H 0.187521 3 H 0.183668 4 H 0.204460 5 C -0.194360 6 H 0.189832 7 H 0.185335 8 H 0.185335 9 C -0.208219 10 H 0.204460 11 H 0.183668 12 H 0.187521 13 C -0.088546 14 H 0.219514 15 H 0.219515 16 N -0.411144 17 C 0.354132 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366142 9 C 0.367430 13 C 0.350483 16 N -0.411144 17 C 0.354132 18 N -0.394474 Electronic spatial extent (au): = 802.2021 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0476 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5354 XXY= 5.1575 XXZ= 0.0000 XZZ= 5.7464 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2153 YYYY= -189.5971 ZZZZ= -178.0660 XXXY= -9.8147 XXXZ= 0.0000 YYYX= -3.1015 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -126.8888 XXZZ= -134.7301 YYZZ= -55.9446 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058289811D+02 E-N=-1.330070630752D+03 KE= 3.033943377462D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\05- Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9\\cncation\\1,1\C,2.2538552877,-1.6741737789,1.21613055 77\H,3.3429245837,-1.6766711246,1.1781724535\H,1.8809103038,-0.6495214 505,1.2062779506\H,1.9064803177,-2.1940366162,2.1085697061\C,2.2014649 793,-1.676947491,-1.2540712181\H,3.2911364312,-1.6725175065,-1.2614712 795\H,1.8257280664,-2.2036972992,-2.1317307952\H,1.8255033729,-0.65357 77055,-1.2368356314\C,2.2541707605,-3.8174989997,-0.0212245954\H,1.906 7954743,-4.3304598717,0.8751993667\H,1.8814502225,-4.3214338886,-0.913 5397946\H,3.3432346391,-3.7831383041,-0.0379050085\C,0.2078126704,-2.3 953581652,-0.0101610987\H,-0.1254813005,-2.8936834087,-0.9247059037\H, -0.1257078936,-1.354251828,-0.0359837096\N,1.7342020766,-2.395737611,- 0.0091145955\C,-0.333493769,-3.0732913906,1.164005205\N,-0.7417092131, -3.6159927902,2.1039675204\\Version=ES64L-G09RevD.01\State=1-A\HF=-306 .3937638\RMSD=5.140e-10\RMSF=4.301e-07\Dipole=1.396028,0.8937017,-1.54 77043\Quadrupole=0.418997,0.5566682,-0.9756651,-1.4106662,2.4433122,1. 3275427\PG=C01 [X(C5H11N2)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 23 minutes 54.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 21:31:33 2014.