Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86782/Gau-7232.inp" -scrdir="/home/scan-user-1/run/86782/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7233. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6385217.cx1b/rwf ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=1,14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-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=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-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; ---------------------- Me3NCH2CN Optimisation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.89025 -2.58308 -0.01803 H 1.53358 -3.08748 0.85563 H 1.53357 -3.08748 -0.89168 H 2.96025 -2.58309 -0.01803 C -0.16307 -1.13113 -0.01803 H -0.51974 -1.6357 0.85553 H -0.51972 -0.12232 -0.01783 H -0.51974 -1.63536 -0.89177 C 1.89027 -0.40519 1.23938 H 2.96027 -0.40522 1.23939 H 1.53364 0.60362 1.23937 H 1.53358 -0.90958 2.11303 C 1.89027 -0.40519 -1.27543 H 1.53202 0.60305 -1.27641 H 1.5352 -0.91072 -2.14908 C 3.43027 -0.40277 -1.27402 N 4.59027 -0.40095 -1.27296 N 1.37693 -1.13115 -0.01803 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(1,18) 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(5,18) 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(9,18) 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(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.16 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(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 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(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 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(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4713 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,18,13) 109.4713 estimate D2E/DX2 ! ! A31 L(13,16,17,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,16,17,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -60.0001 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.9998 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 59.9999 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.9999 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.0001 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 179.9999 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.0001 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.9999 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9889 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0111 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9889 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9889 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9889 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0111 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0111 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9889 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9889 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9988 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9988 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0012 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9988 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0012 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9988 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0012 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9988 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9988 estimate D2E/DX2 ! ! D28 D(14,13,18,1) 179.8889 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 59.8889 estimate D2E/DX2 ! ! D30 D(14,13,18,9) -60.1111 estimate D2E/DX2 ! ! D31 D(15,13,18,1) 59.8889 estimate D2E/DX2 ! ! D32 D(15,13,18,5) -60.1111 estimate D2E/DX2 ! ! D33 D(15,13,18,9) 179.8889 estimate D2E/DX2 ! ! D34 D(16,13,18,1) -60.1111 estimate D2E/DX2 ! ! D35 D(16,13,18,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 59.8889 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 1.890247 -2.583080 -0.018025 2 1 0 1.533576 -3.087477 0.855628 3 1 0 1.533572 -3.087479 -0.891675 4 1 0 2.960247 -2.583093 -0.018028 5 6 0 -0.163069 -1.131129 -0.018025 6 1 0 -0.519741 -1.635696 0.855529 7 1 0 -0.519723 -0.122318 -0.017830 8 1 0 -0.519742 -1.635358 -0.891774 9 6 0 1.890273 -0.405191 1.239380 10 1 0 2.960273 -0.405223 1.239390 11 1 0 1.533636 0.603625 1.239370 12 1 0 1.533583 -0.909578 2.113031 13 6 0 1.890273 -0.405191 -1.275430 14 1 0 1.532022 0.603052 -1.276409 15 1 0 1.535199 -0.910718 -2.149080 16 6 0 3.430271 -0.402772 -1.274023 17 7 0 4.590269 -0.400949 -1.272963 18 7 0 1.376931 -1.131148 -0.018025 --------------------------------------------------------------------- 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 2.732979 2.732976 3.444314 0.000000 6 H 2.732888 2.514713 3.062105 3.710927 1.070000 7 H 3.444314 3.710947 3.711038 4.262112 1.070000 8 H 2.733068 3.062381 2.514906 3.711059 1.070000 9 C 2.514809 2.732976 3.444314 2.732979 2.514809 10 H 2.732967 3.062226 3.710985 2.514800 3.444314 11 H 3.444314 3.710996 4.262112 3.710988 2.732987 12 H 2.732987 2.514818 3.710999 3.062259 2.732968 13 C 2.514809 3.444314 2.732978 2.732976 2.514809 14 H 3.444313 4.262111 3.710531 3.711451 2.732078 15 H 2.732078 3.710331 2.513833 3.060880 2.733878 16 C 2.950076 3.916696 3.309276 2.559736 3.875580 17 N 3.691433 4.592570 4.087324 2.998931 4.970136 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 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 2.733067 2.732888 3.444314 0.000000 10 H 3.711053 3.710931 4.262112 1.070000 0.000000 11 H 3.062393 2.514722 3.710954 1.070000 1.747303 12 H 2.514896 3.062093 3.711032 1.070000 1.747303 13 C 3.444314 2.733067 2.732888 2.514810 2.732988 14 H 3.710376 2.513930 3.060745 2.733879 3.063619 15 H 3.711610 3.063740 2.515691 3.444314 3.710538 16 C 4.653782 4.154410 4.155476 2.947676 2.556980 17 N 5.671621 5.269251 5.270795 3.688070 2.994799 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732968 3.444315 0.000000 14 H 2.515779 3.711651 1.070000 0.000000 15 H 3.711446 4.262112 1.070000 1.747303 0.000000 16 C 3.305631 3.914896 1.540000 2.148263 2.148263 17 N 4.082155 4.589878 2.700000 3.218836 3.218835 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 C 0.000000 17 N 1.160000 0.000000 18 N 2.514809 3.526131 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 0.554479 -0.887035 1.258819 2 1 0 1.328973 -1.625316 1.258826 3 1 0 0.645512 -0.274606 2.131484 4 1 0 -0.399742 -1.371140 1.260782 5 6 0 2.055496 0.687600 -0.002822 6 1 0 2.829991 -0.050679 -0.002619 7 1 0 2.144265 1.297407 -0.877554 8 1 0 2.146450 1.300180 0.869745 9 6 0 0.551115 -0.890591 -1.255985 10 1 0 -0.403097 -1.374715 -1.254013 11 1 0 0.639789 -0.280631 -2.130619 12 1 0 1.325624 -1.628858 -1.255988 13 6 0 -0.432563 1.053419 -0.000011 14 1 0 -0.342699 1.664604 -0.873669 15 1 0 -0.342700 1.664622 0.873634 16 6 0 -1.805928 0.356664 -0.000004 17 7 0 -2.840412 -0.168164 0.000001 18 7 0 0.682132 -0.009152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4062638 1.7025132 1.6934128 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 312.5788644919 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= 1.28D-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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.385336255 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0098 ********************************************************************** 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 -- -14.66946 -14.51254 -10.47443 -10.42569 -10.41947 Alpha occ. eigenvalues -- -10.41944 -10.40445 -1.19925 -1.07380 -0.96295 Alpha occ. eigenvalues -- -0.93807 -0.93541 -0.83777 -0.73309 -0.72158 Alpha occ. eigenvalues -- -0.71624 -0.66491 -0.65262 -0.62004 -0.60975 Alpha occ. eigenvalues -- -0.59954 -0.59698 -0.59292 -0.59256 -0.52228 Alpha occ. eigenvalues -- -0.50656 -0.50020 Alpha virt. eigenvalues -- -0.17796 -0.13408 -0.12083 -0.08636 -0.08137 Alpha virt. eigenvalues -- -0.07947 -0.06133 -0.04157 -0.03684 -0.03518 Alpha virt. eigenvalues -- -0.03028 -0.01727 -0.01648 0.00412 0.00599 Alpha virt. eigenvalues -- 0.02792 0.02882 0.03752 0.17655 0.27222 Alpha virt. eigenvalues -- 0.27278 0.28133 0.29190 0.34491 0.35094 Alpha virt. eigenvalues -- 0.39334 0.42616 0.44914 0.46947 0.48241 Alpha virt. eigenvalues -- 0.52543 0.53075 0.55542 0.57830 0.59223 Alpha virt. eigenvalues -- 0.61707 0.62279 0.63680 0.64619 0.67408 Alpha virt. eigenvalues -- 0.68564 0.68885 0.69440 0.72860 0.73992 Alpha virt. eigenvalues -- 0.74207 0.75814 0.77921 0.79269 0.79803 Alpha virt. eigenvalues -- 0.81176 0.82351 0.99887 1.03631 1.09180 Alpha virt. eigenvalues -- 1.23112 1.23546 1.24823 1.25451 1.27702 Alpha virt. eigenvalues -- 1.29818 1.35080 1.37535 1.44078 1.50811 Alpha virt. eigenvalues -- 1.53736 1.57705 1.58087 1.59201 1.62318 Alpha virt. eigenvalues -- 1.63575 1.63853 1.65427 1.67082 1.74607 Alpha virt. eigenvalues -- 1.77951 1.82624 1.82935 1.84037 1.84245 Alpha virt. eigenvalues -- 1.87733 1.88628 1.89099 1.90668 1.92940 Alpha virt. eigenvalues -- 1.93266 1.94841 1.95194 1.97209 2.07703 Alpha virt. eigenvalues -- 2.11842 2.13416 2.18022 2.21198 2.21958 Alpha virt. eigenvalues -- 2.31206 2.38186 2.40841 2.44165 2.44704 Alpha virt. eigenvalues -- 2.46252 2.49629 2.50698 2.52450 2.53439 Alpha virt. eigenvalues -- 2.60532 2.68918 2.69715 2.70610 2.71788 Alpha virt. eigenvalues -- 2.71823 2.75357 2.75409 2.79607 2.94723 Alpha virt. eigenvalues -- 3.03045 3.07831 3.08302 3.17506 3.23844 Alpha virt. eigenvalues -- 3.24382 3.25349 3.25560 3.26828 3.33109 Alpha virt. eigenvalues -- 3.34684 3.86742 3.94358 4.04448 4.29241 Alpha virt. eigenvalues -- 4.32333 4.33029 4.50906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935302 0.391914 0.390951 0.389855 -0.039552 -0.002485 2 H 0.391914 0.486674 -0.023835 -0.021427 -0.002276 0.002449 3 H 0.390951 -0.023835 0.494169 -0.022935 -0.002239 -0.000322 4 H 0.389855 -0.021427 -0.022935 0.465975 0.003149 -0.000008 5 C -0.039552 -0.002276 -0.002239 0.003149 4.904770 0.394436 6 H -0.002485 0.002449 -0.000322 -0.000008 0.394436 0.481544 7 H 0.003345 0.000025 0.000001 -0.000152 0.391811 -0.023248 8 H -0.002385 -0.000350 0.002686 0.000015 0.391803 -0.023254 9 C -0.040158 -0.002634 0.003294 -0.002430 -0.039557 -0.002489 10 H -0.002423 -0.000294 0.000029 0.002293 0.003148 -0.000008 11 H 0.003293 0.000024 -0.000166 0.000029 -0.002239 -0.000322 12 H -0.002636 0.002686 0.000024 -0.000294 -0.002274 0.002448 13 C -0.040643 0.003485 -0.001181 -0.005331 -0.039506 0.003085 14 H 0.003238 -0.000130 0.000010 0.000108 -0.001584 -0.000038 15 H -0.002411 -0.000042 0.002723 -0.000272 -0.001587 -0.000039 16 C -0.006694 0.000194 -0.000946 0.010123 0.003328 -0.000156 17 N -0.001743 0.000028 -0.000012 0.002433 -0.000034 0.000000 18 N 0.231620 -0.025921 -0.027921 -0.026602 0.233462 -0.025261 7 8 9 10 11 12 1 C 0.003345 -0.002385 -0.040158 -0.002423 0.003293 -0.002636 2 H 0.000025 -0.000350 -0.002634 -0.000294 0.000024 0.002686 3 H 0.000001 0.002686 0.003294 0.000029 -0.000166 0.000024 4 H -0.000152 0.000015 -0.002430 0.002293 0.000029 -0.000294 5 C 0.391811 0.391803 -0.039557 0.003148 -0.002239 -0.002274 6 H -0.023248 -0.023254 -0.002489 -0.000008 -0.000322 0.002448 7 H 0.492373 -0.024520 -0.002385 0.000015 0.002687 -0.000351 8 H -0.024520 0.492394 0.003345 -0.000152 0.000001 0.000025 9 C -0.002385 0.003345 4.935445 0.389827 0.390959 0.391884 10 H 0.000015 -0.000152 0.389827 0.465893 -0.022929 -0.021419 11 H 0.002687 0.000001 0.390959 -0.022929 0.494143 -0.023837 12 H -0.000351 0.000025 0.391884 -0.021419 -0.023837 0.486730 13 C -0.002315 -0.002299 -0.040663 -0.005360 -0.001155 0.003487 14 H 0.002730 -0.000354 -0.002408 -0.000267 0.002712 -0.000043 15 H -0.000351 0.002720 0.003238 0.000108 0.000010 -0.000130 16 C 0.000055 0.000057 -0.006725 0.010171 -0.000959 0.000197 17 N 0.000001 0.000001 -0.001769 0.002459 -0.000013 0.000029 18 N -0.027026 -0.027030 0.231626 -0.026602 -0.027931 -0.025924 13 14 15 16 17 18 1 C -0.040643 0.003238 -0.002411 -0.006694 -0.001743 0.231620 2 H 0.003485 -0.000130 -0.000042 0.000194 0.000028 -0.025921 3 H -0.001181 0.000010 0.002723 -0.000946 -0.000012 -0.027921 4 H -0.005331 0.000108 -0.000272 0.010123 0.002433 -0.026602 5 C -0.039506 -0.001584 -0.001587 0.003328 -0.000034 0.233462 6 H 0.003085 -0.000038 -0.000039 -0.000156 0.000000 -0.025261 7 H -0.002315 0.002730 -0.000351 0.000055 0.000001 -0.027026 8 H -0.002299 -0.000354 0.002720 0.000057 0.000001 -0.027030 9 C -0.040663 -0.002408 0.003238 -0.006725 -0.001769 0.231626 10 H -0.005360 -0.000267 0.000108 0.010171 0.002459 -0.026602 11 H -0.001155 0.002712 0.000010 -0.000959 -0.000013 -0.027931 12 H 0.003487 -0.000043 -0.000130 0.000197 0.000029 -0.025924 13 C 5.000035 0.388666 0.388639 0.270177 -0.063820 0.223934 14 H 0.388666 0.464378 -0.022322 -0.027282 -0.000172 -0.028319 15 H 0.388639 -0.022322 0.464367 -0.027252 -0.000169 -0.028315 16 C 0.270177 -0.027282 -0.027252 4.693326 0.778062 -0.035460 17 N -0.063820 -0.000172 -0.000169 0.778062 6.676575 -0.000664 18 N 0.223934 -0.028319 -0.028315 -0.035460 -0.000664 6.841446 Mulliken charges: 1 1 C -0.208388 2 H 0.189430 3 H 0.185670 4 H 0.205472 5 C -0.195060 6 H 0.193669 7 H 0.187305 8 H 0.187298 9 C -0.208400 10 H 0.205511 11 H 0.185690 12 H 0.189398 13 C -0.079236 14 H 0.221077 15 H 0.221083 16 C 0.339783 17 N -0.391192 18 N -0.429111 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372184 5 C 0.373212 9 C 0.372199 13 C 0.362924 16 C 0.339783 17 N -0.391192 18 N -0.429111 Electronic spatial extent (au): = 819.9571 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8364 Y= 1.0085 Z= 0.0000 Tot= 5.9229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6279 YY= -33.3595 ZZ= -34.2919 XY= -1.7140 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5348 YY= 2.7336 ZZ= 1.8012 XY= -1.7140 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4791 YYY= 1.3787 ZZZ= 0.0147 XYY= 5.7221 XXY= 5.7407 XXZ= -0.0077 XZZ= 5.9986 YZZ= -1.8840 YYZ= -0.0071 XYZ= -0.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.2608 YYYY= -187.0504 ZZZZ= -179.0812 XXXY= -6.8564 XXXZ= -0.0352 YYYX= -3.8409 YYYZ= 0.0230 ZZZX= 0.0227 ZZZY= -0.0162 XXYY= -129.8272 XXZZ= -137.9819 YYZZ= -55.5899 XXYZ= -0.0188 YYXZ= 0.0026 ZZXY= -0.2623 N-N= 3.125788644919D+02 E-N=-1.323527643789D+03 KE= 3.034129761404D+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 -0.006235070 0.017858412 0.000263392 2 1 -0.006803479 -0.003344856 0.012671214 3 1 -0.006631659 -0.004249046 -0.012838458 4 1 0.014040301 0.003033186 0.000156483 5 6 0.021390743 0.001586814 -0.002757768 6 1 -0.000881947 -0.007259879 0.012566828 7 1 -0.002084386 0.014876013 0.000328275 8 1 -0.002086111 -0.007717571 -0.012724215 9 6 -0.006248430 -0.009158298 -0.015308790 10 1 0.014027206 -0.001651406 -0.002541431 11 1 -0.006628223 0.013245835 -0.002741195 12 1 -0.006811731 -0.009300903 0.009230584 13 6 0.046275520 -0.011268316 0.019721529 14 1 -0.005634560 0.014273453 0.002494562 15 1 -0.005596404 -0.009319208 -0.011111862 16 6 -0.038621425 0.001388865 -0.002590307 17 7 -0.001132983 -0.000322361 0.000550233 18 7 -0.000337363 -0.002670734 0.004630926 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275520 RMS 0.012033388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039755796 RMS 0.007698354 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 0.04867 0.04867 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 1.27794 RFO step: Lambda=-1.58707391D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04396757 RMS(Int)= 0.00056459 Iteration 2 RMS(Cart)= 0.00092615 RMS(Int)= 0.00012762 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00012762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01419 0.00000 0.03656 0.03656 2.05856 R2 2.02201 0.01470 0.00000 0.03786 0.03786 2.05987 R3 2.02201 0.01404 0.00000 0.03617 0.03617 2.05818 R4 2.91018 -0.01441 0.00000 -0.04788 -0.04788 2.86230 R5 2.02201 0.01398 0.00000 0.03601 0.03601 2.05802 R6 2.02201 0.01472 0.00000 0.03792 0.03792 2.05993 R7 2.02201 0.01472 0.00000 0.03793 0.03793 2.05993 R8 2.91018 -0.01634 0.00000 -0.05427 -0.05427 2.85591 R9 2.02201 0.01403 0.00000 0.03614 0.03614 2.05814 R10 2.02201 0.01470 0.00000 0.03786 0.03786 2.05987 R11 2.02201 0.01419 0.00000 0.03656 0.03656 2.05857 R12 2.91018 -0.01440 0.00000 -0.04783 -0.04783 2.86235 R13 2.02201 0.01533 0.00000 0.03950 0.03950 2.06151 R14 2.02201 0.01533 0.00000 0.03950 0.03950 2.06151 R15 2.91018 -0.03976 0.00000 -0.13205 -0.13205 2.77813 R16 2.91018 -0.01144 0.00000 -0.03801 -0.03801 2.87217 R17 2.19208 -0.00113 0.00000 -0.00088 -0.00088 2.19121 A1 1.91063 0.00362 0.00000 0.01875 0.01841 1.92905 A2 1.91063 0.00361 0.00000 0.02017 0.01993 1.93056 A3 1.91063 -0.00463 0.00000 -0.02742 -0.02769 1.88294 A4 1.91063 0.00329 0.00000 0.02088 0.02077 1.93141 A5 1.91063 -0.00320 0.00000 -0.01803 -0.01824 1.89240 A6 1.91063 -0.00269 0.00000 -0.01435 -0.01452 1.89611 A7 1.91063 0.00346 0.00000 0.01819 0.01791 1.92855 A8 1.91063 0.00346 0.00000 0.01819 0.01791 1.92854 A9 1.91063 -0.00464 0.00000 -0.02788 -0.02815 1.88248 A10 1.91063 0.00319 0.00000 0.02106 0.02098 1.93162 A11 1.91063 -0.00273 0.00000 -0.01478 -0.01495 1.89568 A12 1.91063 -0.00273 0.00000 -0.01478 -0.01495 1.89568 A13 1.91063 0.00328 0.00000 0.02086 0.02076 1.93139 A14 1.91063 0.00361 0.00000 0.02018 0.01994 1.93057 A15 1.91063 -0.00268 0.00000 -0.01428 -0.01444 1.89619 A16 1.91063 0.00363 0.00000 0.01874 0.01840 1.92904 A17 1.91063 -0.00320 0.00000 -0.01803 -0.01824 1.89239 A18 1.91063 -0.00464 0.00000 -0.02747 -0.02775 1.88289 A19 1.91063 0.00296 0.00000 0.01403 0.01373 1.92437 A20 1.91063 -0.00034 0.00000 0.00230 0.00241 1.91305 A21 1.91063 -0.00361 0.00000 -0.01986 -0.01994 1.89069 A22 1.91063 -0.00035 0.00000 0.00209 0.00221 1.91284 A23 1.91063 -0.00362 0.00000 -0.01995 -0.02003 1.89060 A24 1.91063 0.00496 0.00000 0.02140 0.02152 1.93215 A25 1.91063 0.00037 0.00000 -0.00256 -0.00249 1.90814 A26 1.91063 -0.00087 0.00000 0.00260 0.00244 1.91307 A27 1.91063 0.00135 0.00000 0.01323 0.01308 1.92371 A28 1.91063 0.00034 0.00000 -0.00266 -0.00259 1.90805 A29 1.91063 -0.00257 0.00000 -0.02414 -0.02407 1.88656 A30 1.91063 0.00138 0.00000 0.01352 0.01337 1.92400 A31 3.14159 -0.00121 0.00000 -0.01874 -0.01874 3.12285 A32 3.14159 0.00068 0.00000 0.01058 0.01058 3.15217 D1 -1.04720 -0.00061 0.00000 -0.00389 -0.00394 -1.05114 D2 1.04719 -0.00050 0.00000 -0.00712 -0.00714 1.04006 D3 3.14159 0.00148 0.00000 0.01913 0.01912 -3.12248 D4 1.04720 -0.00097 0.00000 -0.00876 -0.00871 1.03849 D5 3.14159 -0.00086 0.00000 -0.01198 -0.01191 3.12968 D6 -1.04720 0.00113 0.00000 0.01427 0.01434 -1.03286 D7 3.14159 -0.00055 0.00000 -0.00301 -0.00307 3.13852 D8 -1.04720 -0.00044 0.00000 -0.00624 -0.00627 -1.05347 D9 1.04720 0.00154 0.00000 0.02001 0.01998 1.06718 D10 1.04700 -0.00031 0.00000 0.00002 -0.00003 1.04697 D11 -1.04739 0.00032 0.00000 0.00003 0.00008 -1.04731 D12 3.14140 -0.00001 0.00000 -0.00012 -0.00012 3.14128 D13 3.14140 -0.00059 0.00000 -0.00382 -0.00382 3.13758 D14 1.04700 0.00004 0.00000 -0.00381 -0.00370 1.04330 D15 -1.04739 -0.00029 0.00000 -0.00396 -0.00390 -1.05130 D16 -1.04739 -0.00003 0.00000 0.00386 0.00375 -1.04364 D17 3.14140 0.00060 0.00000 0.00387 0.00387 -3.13792 D18 1.04700 0.00027 0.00000 0.00372 0.00367 1.05067 D19 1.04718 0.00042 0.00000 0.00601 0.00604 1.05322 D20 3.14157 0.00055 0.00000 0.00285 0.00290 -3.13871 D21 -1.04722 -0.00154 0.00000 -0.02007 -0.02004 -1.06726 D22 3.14157 0.00084 0.00000 0.01178 0.01170 -3.12991 D23 -1.04722 0.00097 0.00000 0.00861 0.00856 -1.03865 D24 1.04718 -0.00112 0.00000 -0.01430 -0.01438 1.03280 D25 -1.04722 0.00049 0.00000 0.00686 0.00688 -1.04033 D26 1.04718 0.00061 0.00000 0.00370 0.00374 1.05092 D27 3.14157 -0.00148 0.00000 -0.01921 -0.01920 3.12238 D28 3.13965 -0.00069 0.00000 -0.01286 -0.01283 3.12682 D29 1.04526 -0.00040 0.00000 -0.00305 -0.00294 1.04232 D30 -1.04914 -0.00009 0.00000 0.00671 0.00691 -1.04223 D31 1.04526 0.00011 0.00000 -0.00566 -0.00586 1.03940 D32 -1.04914 0.00040 0.00000 0.00415 0.00404 -1.04510 D33 3.13965 0.00071 0.00000 0.01391 0.01389 -3.12965 D34 -1.04914 -0.00028 0.00000 -0.00910 -0.00919 -1.05833 D35 3.13965 0.00002 0.00000 0.00071 0.00071 3.14036 D36 1.04526 0.00032 0.00000 0.01046 0.01055 1.05581 Item Value Threshold Converged? Maximum Force 0.039756 0.000002 NO RMS Force 0.007698 0.000001 NO Maximum Displacement 0.128036 0.000006 NO RMS Displacement 0.044192 0.000004 NO Predicted change in Energy=-8.374945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886571 -2.568546 -0.003620 2 1 0 1.493503 -3.051324 0.890301 3 1 0 1.514736 -3.064058 -0.900493 4 1 0 2.975622 -2.564936 0.009939 5 6 0 -0.113273 -1.121766 -0.034359 6 1 0 -0.465503 -1.637318 0.857931 7 1 0 -0.452226 -0.085737 -0.035435 8 1 0 -0.451988 -1.638428 -0.932460 9 6 0 1.886111 -0.424777 1.234440 10 1 0 2.975144 -0.438151 1.238497 11 1 0 1.514132 0.599645 1.215182 12 1 0 1.492794 -0.957755 2.099259 13 6 0 1.895206 -0.416835 -1.254907 14 1 0 1.513971 0.605121 -1.236549 15 1 0 1.516510 -0.945582 -2.130741 16 6 0 3.364752 -0.394677 -1.289512 17 7 0 4.524264 -0.389661 -1.295286 18 7 0 1.397773 -1.134938 -0.011146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089345 0.000000 3 H 1.090035 1.790965 0.000000 4 H 1.089141 1.791169 1.792260 0.000000 5 C 2.468500 2.675803 2.678265 3.409688 0.000000 6 H 2.672398 2.416230 3.008154 3.663456 1.089055 7 H 3.411059 3.665727 3.672555 4.230676 1.090067 8 H 2.682670 3.017228 2.429289 3.673559 1.090070 9 C 2.475589 2.677933 3.414918 2.695685 2.468437 10 H 2.695632 3.024100 3.688287 2.456129 3.409664 11 H 3.414912 3.665454 4.230698 3.688243 2.678256 12 H 2.678024 2.417564 3.665449 3.024412 2.675570 13 C 2.489106 3.421084 2.697806 2.716885 2.453702 14 H 3.425070 4.230071 3.684537 3.706672 2.659948 15 H 2.701036 3.682577 2.449786 3.055130 2.661212 16 C 2.926472 3.912919 3.271008 2.559300 3.768385 17 N 3.656961 4.587674 4.045432 2.972158 4.861344 18 N 1.514665 2.119978 2.127469 2.129541 1.511282 6 7 8 9 10 6 H 0.000000 7 H 1.790442 0.000000 8 H 1.790442 1.793182 0.000000 9 C 2.672471 2.682415 3.411028 0.000000 10 H 3.663453 3.673413 4.230716 1.089123 0.000000 11 H 3.008420 2.429065 3.672460 1.090037 1.792239 12 H 2.416119 3.016693 3.665626 1.089347 1.791162 13 C 3.395086 2.665928 2.665630 2.489376 2.717312 14 H 3.651534 2.405388 2.998497 2.702770 3.057662 15 H 3.652264 3.000926 2.406428 3.425242 3.706328 16 C 4.563609 4.029575 4.030125 2.925341 2.558225 17 N 5.575909 5.142474 5.143359 3.655215 2.970215 18 N 2.116478 2.126948 2.126955 1.514691 2.129606 11 12 13 14 15 11 H 0.000000 12 H 1.790961 0.000000 13 C 2.698109 3.421251 0.000000 14 H 2.451737 3.683836 1.090904 0.000000 15 H 3.685503 4.230084 1.090903 1.790047 0.000000 16 C 3.269093 3.912168 1.470121 2.104232 2.104083 17 N 4.042533 4.586445 2.629508 3.170946 3.170744 18 N 2.127487 2.119961 1.519886 2.131413 2.131346 16 17 18 16 C 0.000000 17 N 1.159536 0.000000 18 N 2.459921 3.461127 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 0.574591 -0.880775 1.240097 2 1 0 1.400727 -1.590282 1.212307 3 1 0 0.653250 -0.236668 2.115947 4 1 0 -0.380615 -1.403988 1.232384 5 6 0 1.981867 0.721775 -0.002842 6 1 0 2.779108 -0.020145 -0.001324 7 1 0 2.034684 1.336993 -0.901153 8 1 0 2.035845 1.341903 0.892021 9 6 0 0.572924 -0.887154 -1.235483 10 1 0 -0.382125 -1.410540 -1.223736 11 1 0 0.650171 -0.247524 -2.114736 12 1 0 1.399283 -1.596304 -1.205249 13 6 0 -0.454207 1.015367 -0.001623 14 1 0 -0.352847 1.629527 -0.897506 15 1 0 -0.353027 1.632057 0.892539 16 6 0 -1.768858 0.357381 -0.000651 17 7 0 -2.794401 -0.183715 0.000193 18 7 0 0.662636 -0.015512 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4884292 1.7661216 1.7503735 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 316.3624838850 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= 0.999971 0.000555 0.000124 -0.007555 Ang= 0.87 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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393487844 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469977 0.002186181 -0.000129827 2 1 0.000351158 -0.000929943 -0.000219437 3 1 0.000374479 -0.001039111 0.000194085 4 1 0.000213686 -0.001082039 0.000010452 5 6 0.002159580 0.000219577 -0.000400742 6 1 -0.001627325 0.000148103 -0.000258480 7 1 -0.001222829 -0.000294756 0.000132496 8 1 -0.001223495 0.000032992 0.000320885 9 6 -0.000484120 -0.000968914 -0.001967878 10 1 0.000218117 0.000529532 0.000938819 11 1 0.000376694 0.000352603 0.000994240 12 1 0.000348029 0.000654958 0.000693210 13 6 0.011608144 -0.000778661 0.001384631 14 1 -0.002248882 0.000686768 -0.000877118 15 1 -0.002271176 0.000421940 -0.001037904 16 6 -0.004335392 0.000615631 -0.001079717 17 7 0.000022448 0.000010716 -0.000020928 18 7 -0.001789139 -0.000765578 0.001323213 ------------------------------------------------------------------- Cartesian Forces: Max 0.011608144 RMS 0.001942423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004275400 RMS 0.001015744 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= -8.15D-03 DEPred=-8.37D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0580D-01 Trust test= 9.73D-01 RLast= 2.35D-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 0.04559 Eigenvalues --- 0.04782 0.04867 0.04871 0.04888 0.05661 Eigenvalues --- 0.05875 0.05889 0.05889 0.05965 0.05967 Eigenvalues --- 0.05968 0.06109 0.14265 0.14485 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16920 Eigenvalues --- 0.22107 0.27074 0.28519 0.28519 0.28519 Eigenvalues --- 0.30244 0.36879 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37930 1.27794 RFO step: Lambda=-5.33890174D-04 EMin= 2.29999892D-03 Quartic linear search produced a step of 0.00814. Iteration 1 RMS(Cart)= 0.01439977 RMS(Int)= 0.00010754 Iteration 2 RMS(Cart)= 0.00014102 RMS(Int)= 0.00004088 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00011 0.00030 0.00122 0.00152 2.06009 R2 2.05987 0.00018 0.00031 0.00147 0.00178 2.06165 R3 2.05818 0.00021 0.00029 0.00150 0.00179 2.05997 R4 2.86230 0.00097 -0.00039 0.00220 0.00181 2.86411 R5 2.05802 0.00024 0.00029 0.00158 0.00188 2.05989 R6 2.05993 0.00010 0.00031 0.00124 0.00155 2.06148 R7 2.05993 0.00010 0.00031 0.00125 0.00155 2.06149 R8 2.85591 0.00192 -0.00044 0.00538 0.00494 2.86085 R9 2.05814 0.00021 0.00029 0.00151 0.00180 2.05995 R10 2.05987 0.00019 0.00031 0.00147 0.00178 2.06165 R11 2.05857 0.00010 0.00030 0.00122 0.00152 2.06009 R12 2.86235 0.00096 -0.00039 0.00215 0.00176 2.86411 R13 2.06151 0.00141 0.00032 0.00484 0.00516 2.06667 R14 2.06151 0.00142 0.00032 0.00485 0.00517 2.06667 R15 2.77813 -0.00428 -0.00107 -0.01844 -0.01952 2.75861 R16 2.87217 0.00269 -0.00031 0.00854 0.00823 2.88040 R17 2.19121 0.00002 -0.00001 0.00000 -0.00001 2.19119 A1 1.92905 -0.00112 0.00015 -0.00717 -0.00704 1.92201 A2 1.93056 -0.00105 0.00016 -0.00600 -0.00586 1.92470 A3 1.88294 0.00104 -0.00023 0.00561 0.00536 1.88830 A4 1.93141 -0.00111 0.00017 -0.00603 -0.00590 1.92551 A5 1.89240 0.00120 -0.00015 0.00706 0.00688 1.89928 A6 1.89611 0.00119 -0.00012 0.00740 0.00725 1.90336 A7 1.92855 -0.00152 0.00015 -0.00919 -0.00909 1.91946 A8 1.92854 -0.00152 0.00015 -0.00919 -0.00909 1.91945 A9 1.88248 0.00191 -0.00023 0.01124 0.01096 1.89344 A10 1.93162 -0.00122 0.00017 -0.00699 -0.00685 1.92476 A11 1.89568 0.00127 -0.00012 0.00762 0.00746 1.90314 A12 1.89568 0.00127 -0.00012 0.00763 0.00746 1.90315 A13 1.93139 -0.00111 0.00017 -0.00603 -0.00589 1.92550 A14 1.93057 -0.00105 0.00016 -0.00597 -0.00583 1.92474 A15 1.89619 0.00119 -0.00012 0.00736 0.00721 1.90340 A16 1.92904 -0.00112 0.00015 -0.00714 -0.00701 1.92202 A17 1.89239 0.00120 -0.00015 0.00705 0.00688 1.89927 A18 1.88289 0.00103 -0.00023 0.00560 0.00535 1.88823 A19 1.92437 -0.00103 0.00011 -0.02124 -0.02137 1.90299 A20 1.91305 -0.00033 0.00002 0.00812 0.00811 1.92115 A21 1.89069 -0.00096 -0.00016 -0.00850 -0.00879 1.88190 A22 1.91284 -0.00032 0.00002 0.00821 0.00819 1.92103 A23 1.89060 -0.00096 -0.00016 -0.00848 -0.00877 1.88183 A24 1.93215 0.00358 0.00018 0.02134 0.02148 1.95363 A25 1.90814 0.00012 -0.00002 0.00146 0.00144 1.90958 A26 1.91307 -0.00007 0.00002 0.00087 0.00089 1.91396 A27 1.92371 0.00005 0.00011 0.00003 0.00014 1.92385 A28 1.90805 0.00013 -0.00002 0.00150 0.00147 1.90952 A29 1.88656 -0.00027 -0.00020 -0.00379 -0.00399 1.88258 A30 1.92400 0.00003 0.00011 -0.00009 0.00001 1.92401 A31 3.12285 0.00004 -0.00015 0.00048 0.00033 3.12317 A32 3.15217 -0.00003 0.00009 -0.00032 -0.00023 3.15194 D1 -1.05114 -0.00010 -0.00003 -0.00055 -0.00058 -1.05172 D2 1.04006 0.00009 -0.00006 0.00270 0.00265 1.04271 D3 -3.12248 0.00012 0.00016 0.00318 0.00333 -3.11914 D4 1.03849 -0.00018 -0.00007 -0.00196 -0.00204 1.03645 D5 3.12968 0.00001 -0.00010 0.00129 0.00119 3.13088 D6 -1.03286 0.00004 0.00012 0.00177 0.00188 -1.03098 D7 3.13852 -0.00012 -0.00002 -0.00079 -0.00081 3.13771 D8 -1.05347 0.00008 -0.00005 0.00247 0.00242 -1.05105 D9 1.06718 0.00010 0.00016 0.00294 0.00311 1.07028 D10 1.04697 0.00003 0.00000 0.00127 0.00127 1.04824 D11 -1.04731 -0.00004 0.00000 -0.00160 -0.00160 -1.04891 D12 3.14128 0.00000 0.00000 -0.00010 -0.00010 3.14118 D13 3.13758 0.00002 -0.00003 0.00101 0.00098 3.13856 D14 1.04330 -0.00005 -0.00003 -0.00186 -0.00188 1.04142 D15 -1.05130 -0.00001 -0.00003 -0.00036 -0.00039 -1.05168 D16 -1.04364 0.00004 0.00003 0.00153 0.00156 -1.04208 D17 -3.13792 -0.00003 0.00003 -0.00133 -0.00131 -3.13923 D18 1.05067 0.00001 0.00003 0.00016 0.00019 1.05086 D19 1.05322 -0.00007 0.00005 -0.00290 -0.00285 1.05036 D20 -3.13871 0.00012 0.00002 0.00033 0.00035 -3.13836 D21 -1.06726 -0.00011 -0.00016 -0.00345 -0.00362 -1.07087 D22 -3.12991 -0.00001 0.00010 -0.00175 -0.00165 -3.13156 D23 -1.03865 0.00018 0.00007 0.00148 0.00156 -1.03710 D24 1.03280 -0.00005 -0.00012 -0.00230 -0.00241 1.03039 D25 -1.04033 -0.00009 0.00006 -0.00314 -0.00309 -1.04342 D26 1.05092 0.00010 0.00003 0.00009 0.00012 1.05104 D27 3.12238 -0.00012 -0.00016 -0.00369 -0.00385 3.11853 D28 3.12682 -0.00113 -0.00010 -0.01583 -0.01588 3.11094 D29 1.04232 -0.00115 -0.00002 -0.01532 -0.01528 1.02704 D30 -1.04223 -0.00117 0.00006 -0.01478 -0.01466 -1.05689 D31 1.03940 0.00118 -0.00005 0.01925 0.01914 1.05855 D32 -1.04510 0.00117 0.00003 0.01977 0.01974 -1.02536 D33 -3.12965 0.00115 0.00011 0.02031 0.02036 -3.10929 D34 -1.05833 0.00002 -0.00007 0.00165 0.00158 -1.05675 D35 3.14036 0.00001 0.00001 0.00216 0.00217 -3.14066 D36 1.05581 -0.00001 0.00009 0.00270 0.00279 1.05860 Item Value Threshold Converged? Maximum Force 0.004275 0.000002 NO RMS Force 0.001016 0.000001 NO Maximum Displacement 0.070872 0.000006 NO RMS Displacement 0.014349 0.000004 NO Predicted change in Energy=-2.679984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887953 -2.573069 0.002653 2 1 0 1.489874 -3.061392 0.892317 3 1 0 1.523073 -3.073754 -0.895348 4 1 0 2.977819 -2.579946 0.023622 5 6 0 -0.111103 -1.118431 -0.041113 6 1 0 -0.483591 -1.631293 0.845698 7 1 0 -0.454081 -0.082867 -0.044386 8 1 0 -0.452998 -1.632834 -0.940303 9 6 0 1.886374 -0.427355 1.241992 10 1 0 2.976219 -0.441470 1.259510 11 1 0 1.520948 0.600486 1.226380 12 1 0 1.487689 -0.954030 2.109224 13 6 0 1.907537 -0.417990 -1.251629 14 1 0 1.509786 0.600603 -1.234326 15 1 0 1.509413 -0.941545 -2.125374 16 6 0 3.365854 -0.385522 -1.308636 17 7 0 4.525053 -0.371916 -1.332790 18 7 0 1.402278 -1.137398 -0.006450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 H 1.090977 1.788016 0.000000 4 H 1.090089 1.788966 1.790150 0.000000 5 C 2.472673 2.685055 2.687665 3.417844 0.000000 6 H 2.687357 2.437606 3.023018 3.681997 1.090049 7 H 3.418836 3.678041 3.684927 4.244757 1.090889 8 H 2.693188 3.028866 2.446044 3.687367 1.090892 9 C 2.477913 2.686566 3.421059 2.703577 2.472622 10 H 2.703281 3.034476 3.699185 2.469919 3.417814 11 H 3.421060 3.677216 4.242850 3.699222 2.687900 12 H 2.686846 2.433484 3.677219 3.035428 2.684607 13 C 2.493587 3.429070 2.706997 2.728703 2.455785 14 H 3.427145 4.234763 3.689985 3.722021 2.646908 15 H 2.708074 3.687898 2.461599 3.075509 2.646036 16 C 2.947717 3.940022 3.285307 2.596340 3.772666 17 N 3.685482 4.625656 4.062409 3.018143 4.870284 18 N 1.515623 2.125373 2.134059 2.136394 1.513897 6 7 8 9 10 6 H 0.000000 7 H 1.786266 0.000000 8 H 1.786263 1.790271 0.000000 9 C 2.687611 2.692799 3.418809 0.000000 10 H 3.682011 3.687234 4.244768 1.090077 0.000000 11 H 3.023894 2.445926 3.684929 1.090979 1.790135 12 H 2.437444 3.027777 3.677861 1.090150 1.788981 13 C 3.404171 2.673384 2.672995 2.493729 2.729185 14 H 3.644367 2.395801 2.987845 2.707520 3.074989 15 H 3.643499 2.987164 2.394438 3.427192 3.722772 16 C 4.583811 4.035075 4.034240 2.948952 2.598137 17 N 5.605208 5.151243 5.150238 3.687168 3.020554 18 N 2.127578 2.135309 2.135320 1.515624 2.136413 11 12 13 14 15 11 H 0.000000 12 H 1.788027 0.000000 13 C 2.706894 3.429133 0.000000 14 H 2.460731 3.687370 1.093635 0.000000 15 H 3.689478 4.234673 1.093637 1.781064 0.000000 16 C 3.286669 3.941126 1.459792 2.103082 2.102997 17 N 4.064427 4.627299 2.619179 3.169751 3.169661 18 N 2.134055 2.125323 1.524240 2.130700 2.130652 16 17 18 16 C 0.000000 17 N 1.159530 0.000000 18 N 2.473184 3.478055 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 0.589451 -0.887918 1.239108 2 1 0 1.427059 -1.585324 1.217503 3 1 0 0.655116 -0.249682 2.121476 4 1 0 -0.355228 -1.431844 1.234721 5 6 0 1.972763 0.745157 0.000711 6 1 0 2.792662 0.026846 0.001791 7 1 0 2.022603 1.366263 -0.894712 8 1 0 2.021092 1.367218 0.895558 9 6 0 0.591224 -0.888493 -1.238804 10 1 0 -0.353134 -1.432959 -1.235198 11 1 0 0.657449 -0.250590 -2.121374 12 1 0 1.429239 -1.585371 -1.215980 13 6 0 -0.469933 0.998362 -0.000901 14 1 0 -0.359422 1.622802 -0.891912 15 1 0 -0.359509 1.624186 0.889151 16 6 0 -1.779504 0.353369 -0.000362 17 7 0 -2.808700 -0.180733 0.000063 18 7 0 0.665567 -0.018468 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4682802 1.7532636 1.7367735 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 315.7129007618 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 -0.001114 0.000290 -0.003290 Ang= -0.40 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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393744881 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162140 0.000558222 -0.000010972 2 1 0.000181468 0.000055752 -0.000266815 3 1 0.000141965 0.000159150 0.000299273 4 1 -0.000276660 0.000096064 -0.000058329 5 6 0.000491221 0.000084976 -0.000149194 6 1 0.000167637 0.000120594 -0.000203902 7 1 0.000153083 -0.000319220 0.000062169 8 1 0.000153548 0.000103924 0.000313410 9 6 -0.000159386 -0.000263996 -0.000511498 10 1 -0.000263779 0.000001011 -0.000117797 11 1 0.000140316 -0.000342064 0.000015046 12 1 0.000190282 0.000205435 -0.000177561 13 6 0.000808428 0.000407130 -0.000713303 14 1 -0.000497270 -0.000270109 -0.000260563 15 1 -0.000496339 0.000360928 0.000104184 16 6 0.000195324 -0.000374951 0.000691250 17 7 0.000193207 0.000034481 -0.000061146 18 7 -0.000960901 -0.000617328 0.001045749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045749 RMS 0.000364485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220534 RMS 0.000283886 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= -2.57D-04 DEPred=-2.68D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 8.4853D-01 2.0614D-01 Trust test= 9.59D-01 RLast= 6.87D-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 0.04512 Eigenvalues --- 0.04769 0.04867 0.04869 0.04915 0.05495 Eigenvalues --- 0.05515 0.05801 0.05814 0.05831 0.05866 Eigenvalues --- 0.05906 0.05913 0.14247 0.14554 0.15710 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16737 Eigenvalues --- 0.23964 0.26671 0.28519 0.28519 0.29033 Eigenvalues --- 0.32856 0.36974 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38273 1.27803 RFO step: Lambda=-3.43169664D-05 EMin= 2.29968075D-03 Quartic linear search produced a step of -0.03479. Iteration 1 RMS(Cart)= 0.00488923 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 -0.00031 -0.00005 -0.00057 -0.00063 2.05946 R2 2.06165 -0.00037 -0.00006 -0.00070 -0.00076 2.06089 R3 2.05997 -0.00028 -0.00006 -0.00047 -0.00053 2.05943 R4 2.86411 -0.00086 -0.00006 -0.00283 -0.00290 2.86122 R5 2.05989 -0.00028 -0.00007 -0.00047 -0.00053 2.05936 R6 2.06148 -0.00035 -0.00005 -0.00068 -0.00073 2.06075 R7 2.06149 -0.00036 -0.00005 -0.00069 -0.00074 2.06075 R8 2.86085 -0.00097 -0.00017 -0.00291 -0.00308 2.85777 R9 2.05995 -0.00027 -0.00006 -0.00044 -0.00050 2.05945 R10 2.06165 -0.00037 -0.00006 -0.00070 -0.00077 2.06089 R11 2.06009 -0.00031 -0.00005 -0.00058 -0.00063 2.05946 R12 2.86411 -0.00087 -0.00006 -0.00287 -0.00293 2.86119 R13 2.06667 -0.00008 -0.00018 0.00037 0.00019 2.06686 R14 2.06667 -0.00008 -0.00018 0.00037 0.00019 2.06687 R15 2.75861 0.00036 0.00068 -0.00091 -0.00023 2.75838 R16 2.88040 0.00034 -0.00029 0.00181 0.00152 2.88192 R17 2.19119 0.00020 0.00000 0.00014 0.00014 2.19134 A1 1.92201 -0.00005 0.00024 -0.00049 -0.00025 1.92176 A2 1.92470 0.00000 0.00020 -0.00042 -0.00021 1.92449 A3 1.88830 0.00019 -0.00019 0.00181 0.00163 1.88993 A4 1.92551 0.00002 0.00021 -0.00084 -0.00063 1.92488 A5 1.89928 0.00002 -0.00024 0.00067 0.00043 1.89970 A6 1.90336 -0.00018 -0.00025 -0.00066 -0.00091 1.90245 A7 1.91946 0.00005 0.00032 -0.00074 -0.00042 1.91903 A8 1.91945 0.00005 0.00032 -0.00074 -0.00042 1.91902 A9 1.89344 -0.00011 -0.00038 0.00006 -0.00032 1.89312 A10 1.92476 0.00008 0.00024 0.00033 0.00057 1.92533 A11 1.90314 -0.00003 -0.00026 0.00055 0.00030 1.90343 A12 1.90315 -0.00003 -0.00026 0.00056 0.00030 1.90345 A13 1.92550 0.00003 0.00021 -0.00084 -0.00063 1.92487 A14 1.92474 0.00000 0.00020 -0.00044 -0.00024 1.92450 A15 1.90340 -0.00019 -0.00025 -0.00074 -0.00099 1.90241 A16 1.92202 -0.00006 0.00024 -0.00049 -0.00025 1.92177 A17 1.89927 0.00002 -0.00024 0.00068 0.00045 1.89971 A18 1.88823 0.00021 -0.00019 0.00189 0.00171 1.88994 A19 1.90299 -0.00031 0.00074 -0.00616 -0.00541 1.89758 A20 1.92115 0.00066 -0.00028 0.00504 0.00476 1.92591 A21 1.88190 0.00009 0.00031 -0.00118 -0.00087 1.88103 A22 1.92103 0.00067 -0.00029 0.00529 0.00501 1.92604 A23 1.88183 0.00010 0.00031 -0.00104 -0.00074 1.88109 A24 1.95363 -0.00122 -0.00075 -0.00237 -0.00312 1.95051 A25 1.90958 0.00003 -0.00005 0.00176 0.00172 1.91130 A26 1.91396 0.00003 -0.00003 -0.00084 -0.00087 1.91309 A27 1.92385 -0.00014 0.00000 -0.00218 -0.00220 1.92165 A28 1.90952 0.00005 -0.00005 0.00184 0.00179 1.91131 A29 1.88258 0.00019 0.00014 0.00201 0.00216 1.88473 A30 1.92401 -0.00017 0.00000 -0.00249 -0.00250 1.92152 A31 3.12317 0.00012 -0.00001 0.00237 0.00236 3.12553 A32 3.15194 -0.00007 0.00001 -0.00132 -0.00131 3.15063 D1 -1.05172 -0.00001 0.00002 -0.00581 -0.00579 -1.05751 D2 1.04271 0.00010 -0.00009 -0.00298 -0.00307 1.03964 D3 -3.11914 -0.00018 -0.00012 -0.00804 -0.00815 -3.12730 D4 1.03645 0.00005 0.00007 -0.00497 -0.00490 1.03155 D5 3.13088 0.00016 -0.00004 -0.00214 -0.00218 3.12869 D6 -1.03098 -0.00012 -0.00007 -0.00720 -0.00726 -1.03824 D7 3.13771 -0.00002 0.00003 -0.00599 -0.00596 3.13175 D8 -1.05105 0.00009 -0.00008 -0.00316 -0.00324 -1.05429 D9 1.07028 -0.00019 -0.00011 -0.00822 -0.00832 1.06196 D10 1.04824 0.00004 -0.00004 0.00111 0.00106 1.04930 D11 -1.04891 -0.00005 0.00006 -0.00008 -0.00002 -1.04893 D12 3.14118 0.00001 0.00000 0.00068 0.00068 -3.14133 D13 3.13856 0.00001 -0.00003 0.00057 0.00053 3.13910 D14 1.04142 -0.00008 0.00007 -0.00062 -0.00055 1.04087 D15 -1.05168 -0.00002 0.00001 0.00014 0.00015 -1.05153 D16 -1.04208 0.00007 -0.00005 0.00164 0.00158 -1.04050 D17 -3.13923 -0.00002 0.00005 0.00046 0.00050 -3.13872 D18 1.05086 0.00004 -0.00001 0.00121 0.00120 1.05206 D19 1.05036 -0.00007 0.00010 0.00423 0.00433 1.05469 D20 -3.13836 0.00002 -0.00001 0.00701 0.00700 -3.13136 D21 -1.07087 0.00018 0.00013 0.00910 0.00923 -1.06165 D22 -3.13156 -0.00014 0.00006 0.00318 0.00324 -3.12832 D23 -1.03710 -0.00005 -0.00005 0.00596 0.00591 -1.03119 D24 1.03039 0.00011 0.00008 0.00805 0.00814 1.03853 D25 -1.04342 -0.00008 0.00011 0.00408 0.00418 -1.03924 D26 1.05104 0.00001 0.00000 0.00686 0.00686 1.05790 D27 3.11853 0.00018 0.00013 0.00895 0.00908 3.12761 D28 3.11094 -0.00006 0.00055 -0.00427 -0.00372 3.10722 D29 1.02704 -0.00014 0.00053 -0.00636 -0.00583 1.02120 D30 -1.05689 -0.00022 0.00051 -0.00837 -0.00786 -1.06475 D31 1.05855 0.00021 -0.00067 0.00416 0.00349 1.06204 D32 -1.02536 0.00014 -0.00069 0.00206 0.00138 -1.02398 D33 -3.10929 0.00005 -0.00071 0.00005 -0.00065 -3.10994 D34 -1.05675 0.00006 -0.00005 -0.00026 -0.00032 -1.05707 D35 -3.14066 -0.00001 -0.00008 -0.00235 -0.00243 3.14010 D36 1.05860 -0.00009 -0.00010 -0.00436 -0.00446 1.05414 Item Value Threshold Converged? Maximum Force 0.001221 0.000002 NO RMS Force 0.000284 0.000001 NO Maximum Displacement 0.021932 0.000006 NO RMS Displacement 0.004891 0.000004 NO Predicted change in Energy=-1.751609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886861 -2.571240 0.001772 2 1 0 1.495348 -3.060053 0.893671 3 1 0 1.518608 -3.073673 -0.893384 4 1 0 2.976559 -2.575783 0.016393 5 6 0 -0.111846 -1.117936 -0.041069 6 1 0 -0.483990 -1.629942 0.846033 7 1 0 -0.454500 -0.082672 -0.044430 8 1 0 -0.454380 -1.632994 -0.939164 9 6 0 1.886673 -0.428168 1.239123 10 1 0 2.976384 -0.438088 1.250205 11 1 0 1.517983 0.598121 1.226872 12 1 0 1.495505 -0.956484 2.108359 13 6 0 1.908641 -0.418615 -1.251713 14 1 0 1.507083 0.598638 -1.237319 15 1 0 1.509595 -0.941261 -2.125708 16 6 0 3.367165 -0.387856 -1.300684 17 7 0 4.526508 -0.374096 -1.321184 18 7 0 1.399902 -1.137620 -0.006732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089818 0.000000 3 H 1.090575 1.787259 0.000000 4 H 1.089806 1.788329 1.789193 0.000000 5 C 2.471590 2.688611 2.685094 3.415680 0.000000 6 H 2.686960 2.442389 3.019989 3.682162 1.089766 7 H 3.417173 3.680589 3.682386 4.241635 1.090502 8 H 2.692040 3.032693 2.443427 3.684195 1.090500 9 C 2.474630 2.683149 3.417859 2.700957 2.471589 10 H 2.701108 3.032372 3.696809 2.468204 3.415662 11 H 3.417863 3.673387 4.239995 3.696806 2.684934 12 H 2.682965 2.429088 3.673348 3.031826 2.688807 13 C 2.491083 3.427926 2.707372 2.720647 2.457047 14 H 3.424574 4.234061 3.688400 3.715926 2.645482 15 H 2.706535 3.688649 2.462902 3.067938 2.646886 16 C 2.941913 3.931860 3.285828 2.583464 3.771361 17 N 3.680406 4.616046 4.064258 3.006473 4.868914 18 N 1.514090 2.124990 2.132733 2.134174 1.512266 6 7 8 9 10 6 H 0.000000 7 H 1.785452 0.000000 8 H 1.785445 1.789985 0.000000 9 C 2.686788 2.692205 3.417173 0.000000 10 H 3.682127 3.684205 4.241613 1.089812 0.000000 11 H 3.019470 2.443435 3.682364 1.090574 1.789192 12 H 2.442420 3.033243 3.680641 1.089817 1.788341 13 C 3.404781 2.674850 2.675121 2.490951 2.720303 14 H 3.642979 2.394780 2.986037 2.707616 3.069434 15 H 3.644161 2.987735 2.396577 3.424549 3.715029 16 C 4.580673 4.034405 4.035501 2.940084 2.581137 17 N 5.601703 5.150288 5.151700 3.677883 3.003169 18 N 2.125709 2.133809 2.133820 1.514075 2.134135 11 12 13 14 15 11 H 0.000000 12 H 1.787266 0.000000 13 C 2.707351 3.427837 0.000000 14 H 2.464215 3.689457 1.093737 0.000000 15 H 3.689114 4.234117 1.093738 1.777788 0.000000 16 C 3.283316 3.930396 1.459669 2.106440 2.106534 17 N 4.060668 4.613883 2.619167 3.173353 3.173436 18 N 2.132725 2.124984 1.525045 2.130827 2.130880 16 17 18 16 C 0.000000 17 N 1.159606 0.000000 18 N 2.471150 3.476553 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 0.586974 -0.887507 1.237176 2 1 0 1.417215 -1.593086 1.213447 3 1 0 0.660639 -0.251390 2.119946 4 1 0 -0.362780 -1.421959 1.234736 5 6 0 1.975309 0.739696 -0.001167 6 1 0 2.792128 0.018311 -0.002399 7 1 0 2.026158 1.360951 -0.895958 8 1 0 2.028206 1.360198 0.894026 9 6 0 0.584381 -0.886854 -1.237453 10 1 0 -0.365556 -1.420983 -1.233466 11 1 0 0.656572 -0.250326 -2.120047 12 1 0 1.414430 -1.592718 -1.215639 13 6 0 -0.467827 1.000766 0.001330 14 1 0 -0.353579 1.628789 -0.886810 15 1 0 -0.353512 1.626646 0.890977 16 6 0 -1.776248 0.353720 0.000490 17 7 0 -2.806088 -0.179306 -0.000149 18 7 0 0.666736 -0.018316 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4777561 1.7563271 1.7396417 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 315.9164853664 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 -0.000282 -0.000374 0.001072 Ang= -0.13 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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393762194 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033346 0.000016775 -0.000052805 2 1 0.000033149 0.000012517 -0.000067439 3 1 0.000040328 0.000024128 0.000065483 4 1 -0.000090813 -0.000040869 0.000030395 5 6 0.000201037 0.000018256 -0.000038489 6 1 0.000049788 0.000016422 -0.000032188 7 1 0.000042800 -0.000076059 0.000020512 8 1 0.000044551 0.000022520 0.000069650 9 6 -0.000037723 0.000032964 -0.000014451 10 1 -0.000103413 -0.000005270 0.000061271 11 1 0.000041104 -0.000066230 0.000010746 12 1 0.000027698 0.000054104 -0.000044250 13 6 -0.000196744 0.000272487 -0.000463779 14 1 0.000052044 -0.000101295 -0.000043923 15 1 0.000049338 0.000092283 0.000067704 16 6 0.000182385 0.000030147 -0.000109428 17 7 0.000001815 -0.000021936 0.000040164 18 7 -0.000303997 -0.000280943 0.000500827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500827 RMS 0.000132403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572811 RMS 0.000085743 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= -1.73D-05 DEPred=-1.75D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6493D-02 Trust test= 9.88D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00249 0.04654 Eigenvalues --- 0.04769 0.04867 0.04897 0.05100 0.05310 Eigenvalues --- 0.05535 0.05815 0.05817 0.05859 0.05869 Eigenvalues --- 0.05895 0.05913 0.14262 0.14516 0.15664 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16607 Eigenvalues --- 0.23688 0.25505 0.28100 0.28519 0.28735 Eigenvalues --- 0.33465 0.37082 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37276 0.37582 1.27801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.30990599D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97915 0.02085 Iteration 1 RMS(Cart)= 0.00287244 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000470 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 2.05946 -0.00007 0.00001 -0.00026 -0.00025 2.05921 R2 2.06089 -0.00008 0.00002 -0.00029 -0.00028 2.06061 R3 2.05943 -0.00009 0.00001 -0.00030 -0.00029 2.05915 R4 2.86122 -0.00003 0.00006 -0.00047 -0.00041 2.86081 R5 2.05936 -0.00005 0.00001 -0.00020 -0.00018 2.05917 R6 2.06075 -0.00009 0.00002 -0.00031 -0.00029 2.06045 R7 2.06075 -0.00008 0.00002 -0.00030 -0.00029 2.06046 R8 2.85777 -0.00034 0.00006 -0.00155 -0.00148 2.85629 R9 2.05945 -0.00010 0.00001 -0.00033 -0.00032 2.05913 R10 2.06089 -0.00008 0.00002 -0.00029 -0.00027 2.06061 R11 2.05946 -0.00007 0.00001 -0.00026 -0.00025 2.05921 R12 2.86119 -0.00001 0.00006 -0.00039 -0.00033 2.86085 R13 2.06686 -0.00011 0.00000 -0.00026 -0.00027 2.06660 R14 2.06687 -0.00012 0.00000 -0.00027 -0.00027 2.06659 R15 2.75838 0.00019 0.00000 0.00056 0.00056 2.75894 R16 2.88192 0.00057 -0.00003 0.00216 0.00212 2.88404 R17 2.19134 0.00000 0.00000 0.00002 0.00002 2.19135 A1 1.92176 -0.00002 0.00001 -0.00019 -0.00019 1.92157 A2 1.92449 -0.00004 0.00000 -0.00033 -0.00032 1.92416 A3 1.88993 0.00002 -0.00003 0.00026 0.00023 1.89016 A4 1.92488 -0.00002 0.00001 -0.00014 -0.00012 1.92475 A5 1.89970 0.00001 -0.00001 0.00017 0.00016 1.89986 A6 1.90245 0.00005 0.00002 0.00024 0.00026 1.90271 A7 1.91903 0.00002 0.00001 0.00000 0.00001 1.91904 A8 1.91902 0.00002 0.00001 0.00001 0.00002 1.91904 A9 1.89312 -0.00005 0.00001 -0.00039 -0.00038 1.89274 A10 1.92533 0.00003 -0.00001 0.00037 0.00036 1.92569 A11 1.90343 -0.00001 -0.00001 0.00001 0.00000 1.90344 A12 1.90345 -0.00002 -0.00001 -0.00002 -0.00003 1.90342 A13 1.92487 -0.00003 0.00001 -0.00014 -0.00013 1.92474 A14 1.92450 -0.00004 0.00000 -0.00035 -0.00034 1.92416 A15 1.90241 0.00007 0.00002 0.00034 0.00036 1.90278 A16 1.92177 -0.00002 0.00001 -0.00022 -0.00022 1.92155 A17 1.89971 0.00001 -0.00001 0.00015 0.00014 1.89985 A18 1.88994 0.00001 -0.00004 0.00024 0.00020 1.89015 A19 1.89758 -0.00005 0.00011 -0.00106 -0.00095 1.89664 A20 1.92591 -0.00002 -0.00010 0.00061 0.00052 1.92643 A21 1.88103 0.00005 0.00002 0.00025 0.00027 1.88129 A22 1.92604 -0.00004 -0.00010 0.00033 0.00022 1.92626 A23 1.88109 0.00004 0.00002 0.00009 0.00011 1.88120 A24 1.95051 0.00002 0.00007 -0.00027 -0.00020 1.95030 A25 1.91130 -0.00002 -0.00004 -0.00028 -0.00031 1.91098 A26 1.91309 0.00003 0.00002 0.00040 0.00042 1.91351 A27 1.92165 0.00000 0.00005 -0.00001 0.00003 1.92169 A28 1.91131 -0.00004 -0.00004 -0.00031 -0.00034 1.91097 A29 1.88473 -0.00001 -0.00004 -0.00013 -0.00018 1.88455 A30 1.92152 0.00004 0.00005 0.00031 0.00037 1.92188 A31 3.12553 -0.00009 -0.00005 -0.00149 -0.00154 3.12399 A32 3.15063 0.00005 0.00003 0.00086 0.00089 3.15152 D1 -1.05751 0.00001 0.00012 0.00331 0.00343 -1.05408 D2 1.03964 -0.00002 0.00006 0.00301 0.00307 1.04271 D3 -3.12730 0.00004 0.00017 0.00365 0.00382 -3.12348 D4 1.03155 0.00001 0.00010 0.00333 0.00343 1.03498 D5 3.12869 -0.00003 0.00005 0.00303 0.00307 3.13176 D6 -1.03824 0.00003 0.00015 0.00367 0.00382 -1.03442 D7 3.13175 0.00002 0.00012 0.00341 0.00353 3.13528 D8 -1.05429 -0.00002 0.00007 0.00311 0.00317 -1.05112 D9 1.06196 0.00005 0.00017 0.00375 0.00392 1.06588 D10 1.04930 0.00001 -0.00002 -0.00044 -0.00046 1.04884 D11 -1.04893 0.00000 0.00000 -0.00058 -0.00058 -1.04950 D12 -3.14133 -0.00001 -0.00001 -0.00070 -0.00071 3.14114 D13 3.13910 0.00000 -0.00001 -0.00066 -0.00067 3.13842 D14 1.04087 -0.00001 0.00001 -0.00080 -0.00078 1.04008 D15 -1.05153 -0.00002 0.00000 -0.00092 -0.00092 -1.05245 D16 -1.04050 0.00002 -0.00003 -0.00021 -0.00025 -1.04074 D17 -3.13872 0.00001 -0.00001 -0.00035 -0.00036 -3.13908 D18 1.05206 0.00000 -0.00003 -0.00047 -0.00050 1.05157 D19 1.05469 0.00000 -0.00009 -0.00420 -0.00429 1.05040 D20 -3.13136 -0.00002 -0.00015 -0.00448 -0.00462 -3.13598 D21 -1.06165 -0.00004 -0.00019 -0.00464 -0.00483 -1.06648 D22 -3.12832 0.00002 -0.00007 -0.00407 -0.00414 -3.13246 D23 -1.03119 -0.00001 -0.00012 -0.00436 -0.00448 -1.03567 D24 1.03853 -0.00002 -0.00017 -0.00451 -0.00468 1.03384 D25 -1.03924 0.00001 -0.00009 -0.00412 -0.00421 -1.04344 D26 1.05790 -0.00002 -0.00014 -0.00440 -0.00454 1.05336 D27 3.12761 -0.00003 -0.00019 -0.00456 -0.00475 3.12286 D28 3.10722 -0.00003 0.00008 0.00237 0.00245 3.10967 D29 1.02120 0.00000 0.00012 0.00279 0.00291 1.02412 D30 -1.06475 0.00003 0.00016 0.00306 0.00323 -1.06153 D31 1.06204 -0.00002 -0.00007 0.00343 0.00336 1.06540 D32 -1.02398 0.00001 -0.00003 0.00386 0.00383 -1.02016 D33 -3.10994 0.00004 0.00001 0.00413 0.00414 -3.10580 D34 -1.05707 -0.00001 0.00001 0.00313 0.00314 -1.05393 D35 3.14010 0.00002 0.00005 0.00356 0.00361 -3.13948 D36 1.05414 0.00005 0.00009 0.00383 0.00392 1.05806 Item Value Threshold Converged? Maximum Force 0.000573 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.009252 0.000006 NO RMS Displacement 0.002872 0.000004 NO Predicted change in Energy=-1.879238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887712 -2.570477 0.001839 2 1 0 1.493780 -3.060911 0.891619 3 1 0 1.522795 -3.071979 -0.895024 4 1 0 2.977205 -2.574661 0.020083 5 6 0 -0.111010 -1.119034 -0.040563 6 1 0 -0.482257 -1.632056 0.846207 7 1 0 -0.454572 -0.084233 -0.042950 8 1 0 -0.453004 -1.633876 -0.938805 9 6 0 1.885567 -0.427642 1.239692 10 1 0 2.975047 -0.440319 1.253805 11 1 0 1.519706 0.599479 1.225378 12 1 0 1.491044 -0.953565 2.108698 13 6 0 1.908168 -0.417285 -1.252233 14 1 0 1.508237 0.600437 -1.236467 15 1 0 1.506393 -0.937798 -2.126071 16 6 0 3.366966 -0.389461 -1.303645 17 7 0 4.526350 -0.378992 -1.324258 18 7 0 1.399972 -1.137348 -0.006264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089686 0.000000 3 H 1.090428 1.786913 0.000000 4 H 1.089654 1.787894 1.788870 0.000000 5 C 2.470500 2.686112 2.685780 3.414615 0.000000 6 H 2.685208 2.438937 3.020844 3.679519 1.089668 7 H 3.416096 3.678329 3.682749 4.240672 1.090346 8 H 2.690907 3.029331 2.444144 3.683867 1.090349 9 C 2.474678 2.684914 3.417768 2.699780 2.470505 10 H 2.699498 3.031969 3.694880 2.465257 3.414643 11 H 3.417762 3.675667 4.239779 3.694889 2.686099 12 H 2.685257 2.433556 3.675736 3.032975 2.685755 13 C 2.491857 3.428786 2.706198 2.723215 2.457168 14 H 3.425215 4.234906 3.688283 3.717261 2.647400 15 H 2.709068 3.689746 2.463834 3.073855 2.645408 16 C 2.940972 3.932513 3.280830 2.584429 3.771467 17 N 3.677438 4.615115 4.056817 3.004674 4.868330 18 N 1.513874 2.124874 2.132552 2.134063 1.511482 6 7 8 9 10 6 H 0.000000 7 H 1.785251 0.000000 8 H 1.785253 1.789958 0.000000 9 C 2.685523 2.690604 3.416103 0.000000 10 H 3.679582 3.683837 4.240713 1.089645 0.000000 11 H 3.021817 2.444155 3.682818 1.090429 1.788856 12 H 2.438883 3.028325 3.678236 1.089686 1.787884 13 C 3.404886 2.675038 2.674596 2.492049 2.723781 14 H 3.644670 2.397055 2.987845 2.707524 3.071833 15 H 3.642960 2.985523 2.394444 3.425258 3.718600 16 C 4.580657 4.035674 4.034085 2.943563 2.587806 17 N 5.600646 5.151526 5.149492 3.681024 3.009437 18 N 2.124672 2.133010 2.133001 1.513899 2.134123 11 12 13 14 15 11 H 0.000000 12 H 1.786903 0.000000 13 C 2.706154 3.428913 0.000000 14 H 2.461872 3.688542 1.093596 0.000000 15 H 3.687222 4.234826 1.093594 1.776953 0.000000 16 C 3.284255 3.934639 1.459968 2.106961 2.106843 17 N 4.061768 4.618268 2.619452 3.174271 3.174162 18 N 2.132568 2.124884 1.526169 2.131904 2.131837 16 17 18 16 C 0.000000 17 N 1.159615 0.000000 18 N 2.472165 3.476557 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 0.584564 -0.886415 1.237524 2 1 0 1.416929 -1.589419 1.218270 3 1 0 0.652430 -0.249428 2.119949 4 1 0 -0.363243 -1.423978 1.231750 5 6 0 1.974640 0.739536 0.001665 6 1 0 2.791240 0.018052 0.003478 7 1 0 2.027955 1.359590 -0.893625 8 1 0 2.024999 1.360743 0.896330 9 6 0 0.588244 -0.887313 -1.237151 10 1 0 -0.359236 -1.425452 -1.233503 11 1 0 0.658018 -0.250875 -2.119826 12 1 0 1.420985 -1.589795 -1.215283 13 6 0 -0.468520 1.001508 -0.001875 14 1 0 -0.354106 1.627270 -0.891417 15 1 0 -0.354198 1.630305 0.885534 16 6 0 -1.777076 0.354060 -0.000698 17 7 0 -2.805866 -0.181005 0.000216 18 7 0 0.666882 -0.018320 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770750 1.7562409 1.7394850 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 315.9069261158 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 0.000363 0.000539 -0.000226 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763428 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053055 -0.000005075 -0.000038863 2 1 -0.000014588 0.000006068 0.000032500 3 1 -0.000011520 -0.000011502 -0.000016308 4 1 0.000004975 -0.000021438 -0.000003997 5 6 0.000014527 0.000021726 -0.000027198 6 1 -0.000038387 0.000000196 0.000006525 7 1 -0.000036990 0.000012814 -0.000005561 8 1 -0.000038255 -0.000004646 -0.000004916 9 6 0.000060010 0.000044775 -0.000055062 10 1 0.000023014 0.000011562 0.000001619 11 1 -0.000014681 0.000015654 0.000003540 12 1 -0.000006276 -0.000034853 0.000011499 13 6 -0.000025923 0.000093322 -0.000169715 14 1 0.000044718 -0.000017613 0.000068579 15 1 0.000049885 -0.000056177 0.000047570 16 6 -0.000057206 0.000015144 0.000051549 17 7 -0.000015570 -0.000000179 -0.000001561 18 7 0.000009214 -0.000069777 0.000099801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169715 RMS 0.000042663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100280 RMS 0.000027963 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= -1.23D-06 DEPred=-1.88D-06 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1205D-02 Trust test= 6.57D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00316 0.04486 Eigenvalues --- 0.04778 0.04867 0.04897 0.05189 0.05497 Eigenvalues --- 0.05754 0.05815 0.05838 0.05872 0.05887 Eigenvalues --- 0.05908 0.05954 0.14230 0.14423 0.15069 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16308 0.16754 Eigenvalues --- 0.21808 0.25623 0.28370 0.28555 0.29843 Eigenvalues --- 0.33593 0.36659 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37259 0.37973 1.27817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.73895018D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75324 0.25597 -0.00921 Iteration 1 RMS(Cart)= 0.00206681 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00003 0.00006 -0.00002 0.00003 2.05924 R2 2.06061 0.00002 0.00006 -0.00005 0.00002 2.06063 R3 2.05915 0.00000 0.00007 -0.00009 -0.00002 2.05912 R4 2.86081 0.00004 0.00007 0.00001 0.00008 2.86089 R5 2.05917 0.00002 0.00004 -0.00002 0.00002 2.05919 R6 2.06045 0.00002 0.00007 -0.00005 0.00002 2.06047 R7 2.06046 0.00002 0.00006 -0.00006 0.00001 2.06047 R8 2.85629 0.00010 0.00034 -0.00024 0.00010 2.85638 R9 2.05913 0.00002 0.00007 -0.00007 0.00001 2.05914 R10 2.06061 0.00002 0.00006 -0.00005 0.00001 2.06062 R11 2.05921 0.00003 0.00006 -0.00002 0.00003 2.05924 R12 2.86085 0.00001 0.00005 -0.00005 0.00000 2.86086 R13 2.06660 -0.00003 0.00007 -0.00017 -0.00010 2.06649 R14 2.06659 -0.00003 0.00007 -0.00017 -0.00010 2.06650 R15 2.75894 -0.00007 -0.00014 0.00003 -0.00011 2.75883 R16 2.88404 0.00002 -0.00051 0.00082 0.00031 2.88435 R17 2.19135 -0.00002 0.00000 -0.00001 -0.00001 2.19135 A1 1.92157 0.00001 0.00004 -0.00006 -0.00002 1.92156 A2 1.92416 0.00000 0.00008 -0.00013 -0.00005 1.92411 A3 1.89016 -0.00004 -0.00004 -0.00015 -0.00019 1.88997 A4 1.92475 -0.00001 0.00002 -0.00003 -0.00001 1.92474 A5 1.89986 0.00000 -0.00004 0.00005 0.00002 1.89988 A6 1.90271 0.00004 -0.00007 0.00032 0.00025 1.90296 A7 1.91904 -0.00003 -0.00001 -0.00014 -0.00014 1.91890 A8 1.91904 -0.00003 -0.00001 -0.00013 -0.00014 1.91890 A9 1.89274 0.00004 0.00009 0.00004 0.00013 1.89288 A10 1.92569 -0.00003 -0.00008 -0.00005 -0.00013 1.92556 A11 1.90344 0.00003 0.00000 0.00013 0.00013 1.90357 A12 1.90342 0.00004 0.00001 0.00015 0.00016 1.90358 A13 1.92474 0.00000 0.00003 -0.00002 0.00001 1.92475 A14 1.92416 0.00000 0.00008 -0.00012 -0.00004 1.92411 A15 1.90278 0.00002 -0.00010 0.00024 0.00014 1.90291 A16 1.92155 0.00001 0.00005 -0.00004 0.00001 1.92157 A17 1.89985 0.00000 -0.00003 0.00006 0.00003 1.89989 A18 1.89015 -0.00003 -0.00003 -0.00012 -0.00016 1.88999 A19 1.89664 0.00008 0.00018 0.00043 0.00062 1.89725 A20 1.92643 0.00002 -0.00008 -0.00012 -0.00020 1.92622 A21 1.88129 -0.00004 -0.00007 -0.00009 -0.00016 1.88113 A22 1.92626 0.00004 -0.00001 0.00009 0.00008 1.92634 A23 1.88120 -0.00003 -0.00003 0.00003 -0.00001 1.88120 A24 1.95030 -0.00007 0.00002 -0.00032 -0.00030 1.95000 A25 1.91098 0.00000 0.00009 0.00001 0.00010 1.91109 A26 1.91351 0.00001 -0.00011 0.00027 0.00016 1.91367 A27 1.92169 0.00002 -0.00003 0.00007 0.00004 1.92173 A28 1.91097 0.00003 0.00010 0.00003 0.00014 1.91110 A29 1.88455 -0.00001 0.00006 -0.00021 -0.00015 1.88441 A30 1.92188 -0.00004 -0.00011 -0.00019 -0.00030 1.92158 A31 3.12399 0.00000 0.00040 -0.00063 -0.00023 3.12376 A32 3.15152 0.00000 -0.00023 0.00033 0.00010 3.15162 D1 -1.05408 -0.00001 -0.00090 0.00031 -0.00058 -1.05467 D2 1.04271 0.00002 -0.00079 0.00053 -0.00026 1.04245 D3 -3.12348 -0.00001 -0.00102 0.00052 -0.00050 -3.12398 D4 1.03498 -0.00002 -0.00089 0.00019 -0.00070 1.03427 D5 3.13176 0.00001 -0.00078 0.00040 -0.00038 3.13139 D6 -1.03442 -0.00002 -0.00101 0.00039 -0.00062 -1.03504 D7 3.13528 -0.00001 -0.00093 0.00037 -0.00056 3.13472 D8 -1.05112 0.00002 -0.00081 0.00058 -0.00023 -1.05135 D9 1.06588 -0.00001 -0.00104 0.00057 -0.00047 1.06541 D10 1.04884 0.00001 0.00012 0.00063 0.00076 1.04959 D11 -1.04950 -0.00002 0.00014 0.00027 0.00041 -1.04909 D12 3.14114 0.00002 0.00018 0.00060 0.00078 -3.14126 D13 3.13842 0.00001 0.00017 0.00057 0.00074 3.13916 D14 1.04008 -0.00002 0.00019 0.00021 0.00040 1.04048 D15 -1.05245 0.00002 0.00023 0.00054 0.00077 -1.05169 D16 -1.04074 0.00000 0.00008 0.00068 0.00076 -1.03998 D17 -3.13908 -0.00002 0.00009 0.00032 0.00041 -3.13867 D18 1.05157 0.00002 0.00013 0.00065 0.00078 1.05235 D19 1.05040 0.00000 0.00110 0.00039 0.00148 1.05189 D20 -3.13598 0.00001 0.00121 0.00059 0.00179 -3.13419 D21 -1.06648 0.00000 0.00128 0.00024 0.00152 -1.06496 D22 -3.13246 0.00000 0.00105 0.00055 0.00160 -3.13087 D23 -1.03567 0.00002 0.00116 0.00075 0.00191 -1.03376 D24 1.03384 0.00001 0.00123 0.00040 0.00163 1.03547 D25 -1.04344 0.00000 0.00108 0.00047 0.00155 -1.04190 D26 1.05336 0.00002 0.00118 0.00067 0.00185 1.05521 D27 3.12286 0.00000 0.00126 0.00032 0.00158 3.12444 D28 3.10967 0.00003 -0.00064 -0.00240 -0.00304 3.10663 D29 1.02412 0.00003 -0.00077 -0.00233 -0.00310 1.02102 D30 -1.06153 0.00002 -0.00087 -0.00213 -0.00300 -1.06453 D31 1.06540 -0.00003 -0.00080 -0.00288 -0.00367 1.06172 D32 -1.02016 -0.00003 -0.00093 -0.00281 -0.00374 -1.02389 D33 -3.10580 -0.00004 -0.00103 -0.00261 -0.00364 -3.10944 D34 -1.05393 -0.00002 -0.00078 -0.00281 -0.00359 -1.05751 D35 -3.13948 -0.00002 -0.00091 -0.00274 -0.00365 3.14006 D36 1.05806 -0.00003 -0.00101 -0.00254 -0.00355 1.05451 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.008673 0.000006 NO RMS Displacement 0.002067 0.000004 NO Predicted change in Energy=-4.095523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886775 -2.571274 0.001581 2 1 0 1.493164 -3.061078 0.891870 3 1 0 1.520690 -3.072800 -0.894804 4 1 0 2.976266 -2.576430 0.018948 5 6 0 -0.111082 -1.118341 -0.040335 6 1 0 -0.482609 -1.630349 0.846914 7 1 0 -0.453992 -0.083317 -0.043438 8 1 0 -0.453892 -1.633611 -0.938025 9 6 0 1.886625 -0.428002 1.239038 10 1 0 2.976133 -0.439901 1.251930 11 1 0 1.519997 0.598861 1.225464 12 1 0 1.493489 -0.954503 2.108343 13 6 0 1.908183 -0.418013 -1.252772 14 1 0 1.506286 0.598897 -1.238349 15 1 0 1.508851 -0.940557 -2.126452 16 6 0 3.366939 -0.387114 -1.301913 17 7 0 4.526331 -0.374402 -1.320507 18 7 0 1.399947 -1.137787 -0.006453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089703 0.000000 3 H 1.090436 1.786924 0.000000 4 H 1.089642 1.787867 1.788862 0.000000 5 C 2.470668 2.686417 2.685648 3.414858 0.000000 6 H 2.685872 2.439813 3.021168 3.680274 1.089677 7 H 3.416306 3.678760 3.682554 4.241011 1.090355 8 H 2.690872 3.029390 2.443789 3.683841 1.090352 9 C 2.474856 2.684851 3.417915 2.700311 2.470667 10 H 2.700524 3.033053 3.695800 2.466780 3.414839 11 H 3.417919 3.675209 4.239885 3.695791 2.685414 12 H 2.684599 2.432584 3.675162 3.032301 2.686691 13 C 2.492066 3.428925 2.706693 2.723388 2.457212 14 H 3.425227 4.234787 3.687762 3.718110 2.645756 15 H 2.707506 3.688783 2.462429 3.071177 2.647201 16 C 2.942879 3.933675 3.284400 2.586582 3.771326 17 N 3.679867 4.616594 4.061582 3.007618 4.868047 18 N 1.513919 2.124787 2.132609 2.134273 1.511534 6 7 8 9 10 6 H 0.000000 7 H 1.785176 0.000000 8 H 1.785174 1.789888 0.000000 9 C 2.685641 2.691104 3.416301 0.000000 10 H 3.680231 3.683868 4.240981 1.089649 0.000000 11 H 3.020448 2.443790 3.682506 1.090435 1.788870 12 H 2.439863 3.030150 3.678837 1.089702 1.787874 13 C 3.405044 2.674767 2.675096 2.491923 2.722963 14 H 3.643290 2.394978 2.986064 2.708621 3.072628 15 H 3.644534 2.987735 2.396881 3.425193 3.717127 16 C 4.580624 4.034299 4.035457 2.940992 2.584111 17 N 5.600410 5.149685 5.151166 3.677253 3.004136 18 N 2.124822 2.133159 2.133163 1.513902 2.134230 11 12 13 14 15 11 H 0.000000 12 H 1.786930 0.000000 13 C 2.706728 3.428832 0.000000 14 H 2.463851 3.689657 1.093542 0.000000 15 H 3.688532 4.234846 1.093542 1.777259 0.000000 16 C 3.281917 3.932124 1.459911 2.106725 2.106812 17 N 4.057986 4.614289 2.619387 3.174072 3.174156 18 N 2.132599 2.124784 1.526332 2.131889 2.131937 16 17 18 16 C 0.000000 17 N 1.159610 0.000000 18 N 2.472001 3.476172 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 0.587356 -0.887207 1.237287 2 1 0 1.419272 -1.590683 1.215196 3 1 0 0.658173 -0.250778 2.119894 4 1 0 -0.360733 -1.424269 1.234018 5 6 0 1.974784 0.739253 -0.001209 6 1 0 2.791391 0.017763 -0.002539 7 1 0 2.025772 1.360357 -0.895917 8 1 0 2.027929 1.359495 0.893969 9 6 0 0.584672 -0.886539 -1.237568 10 1 0 -0.363664 -1.423169 -1.232760 11 1 0 0.654110 -0.249705 -2.119990 12 1 0 1.416304 -1.590408 -1.217387 13 6 0 -0.468360 1.001804 0.001369 14 1 0 -0.353974 1.629869 -0.886485 15 1 0 -0.353901 1.627659 0.890773 16 6 0 -1.776849 0.354351 0.000514 17 7 0 -2.805491 -0.180992 -0.000157 18 7 0 0.666879 -0.018451 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766219 1.7564647 1.7397271 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 315.9084179957 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 -0.000368 -0.000546 0.000081 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763724 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013587 0.000015811 -0.000019033 2 1 -0.000004849 -0.000003492 0.000020455 3 1 -0.000011210 -0.000002473 -0.000011326 4 1 0.000022086 0.000011851 -0.000001837 5 6 0.000001959 -0.000002620 -0.000003122 6 1 -0.000018106 -0.000008722 0.000010264 7 1 -0.000013198 0.000011621 0.000001199 8 1 -0.000012449 -0.000004590 -0.000016184 9 6 0.000009066 0.000002833 0.000005878 10 1 0.000008502 -0.000002698 -0.000000174 11 1 -0.000009170 0.000014022 -0.000004995 12 1 -0.000011173 -0.000013771 0.000012824 13 6 -0.000001697 0.000039310 -0.000062115 14 1 0.000013885 0.000002135 0.000037936 15 1 0.000010092 -0.000030124 0.000018110 16 6 -0.000017824 -0.000034959 0.000004369 17 7 -0.000003200 0.000004739 -0.000007206 18 7 0.000023699 0.000001127 0.000014957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062115 RMS 0.000016789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042033 RMS 0.000013289 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= -2.96D-07 DEPred=-4.10D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00251 0.00496 0.04350 Eigenvalues --- 0.04762 0.04867 0.05011 0.05192 0.05441 Eigenvalues --- 0.05764 0.05790 0.05823 0.05837 0.05871 Eigenvalues --- 0.05907 0.05930 0.13065 0.14579 0.14849 Eigenvalues --- 0.15925 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16111 0.16181 0.16953 Eigenvalues --- 0.21565 0.25460 0.28341 0.28669 0.29994 Eigenvalues --- 0.33341 0.36535 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37251 Eigenvalues --- 0.37274 0.38039 1.27806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.38237566D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66333 0.24497 0.08899 0.00271 Iteration 1 RMS(Cart)= 0.00100429 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00002 0.00001 0.00003 0.00004 2.05928 R2 2.06063 0.00001 0.00002 0.00000 0.00002 2.06065 R3 2.05912 0.00002 0.00004 -0.00001 0.00003 2.05915 R4 2.86089 -0.00001 0.00002 -0.00003 -0.00001 2.86088 R5 2.05919 0.00002 0.00001 0.00002 0.00003 2.05922 R6 2.06047 0.00002 0.00002 0.00000 0.00003 2.06050 R7 2.06047 0.00002 0.00003 0.00001 0.00003 2.06050 R8 2.85638 0.00004 0.00011 0.00000 0.00011 2.85650 R9 2.05914 0.00001 0.00003 -0.00002 0.00001 2.05915 R10 2.06062 0.00002 0.00002 0.00000 0.00003 2.06065 R11 2.05924 0.00002 0.00001 0.00003 0.00004 2.05928 R12 2.86086 0.00001 0.00004 -0.00001 0.00002 2.86088 R13 2.06649 0.00000 0.00006 -0.00010 -0.00004 2.06646 R14 2.06650 0.00000 0.00006 -0.00010 -0.00004 2.06646 R15 2.75883 -0.00002 -0.00001 -0.00005 -0.00006 2.75877 R16 2.88435 0.00000 -0.00030 0.00040 0.00010 2.88445 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92156 0.00001 0.00002 0.00001 0.00003 1.92159 A2 1.92411 0.00001 0.00005 -0.00004 0.00001 1.92412 A3 1.88997 0.00000 0.00004 -0.00010 -0.00006 1.88991 A4 1.92474 0.00001 0.00002 0.00002 0.00004 1.92478 A5 1.89988 -0.00001 -0.00002 0.00001 -0.00001 1.89987 A6 1.90296 -0.00002 -0.00010 0.00010 0.00000 1.90296 A7 1.91890 -0.00001 0.00005 -0.00012 -0.00007 1.91883 A8 1.91890 -0.00001 0.00005 -0.00012 -0.00007 1.91883 A9 1.89288 0.00002 -0.00001 0.00012 0.00011 1.89299 A10 1.92556 -0.00001 0.00001 -0.00009 -0.00008 1.92548 A11 1.90357 0.00001 -0.00005 0.00011 0.00007 1.90364 A12 1.90358 0.00000 -0.00005 0.00011 0.00006 1.90363 A13 1.92475 0.00000 0.00001 0.00002 0.00003 1.92478 A14 1.92411 0.00000 0.00005 -0.00004 0.00000 1.92412 A15 1.90291 0.00000 -0.00008 0.00013 0.00005 1.90296 A16 1.92157 0.00001 0.00002 0.00000 0.00002 1.92158 A17 1.89989 -0.00001 -0.00003 0.00000 -0.00002 1.89987 A18 1.88999 -0.00001 0.00003 -0.00011 -0.00008 1.88991 A19 1.89725 0.00004 -0.00011 0.00054 0.00043 1.89768 A20 1.92622 0.00002 0.00001 0.00005 0.00005 1.92628 A21 1.88113 -0.00002 0.00003 -0.00011 -0.00008 1.88105 A22 1.92634 0.00000 -0.00006 -0.00003 -0.00009 1.92626 A23 1.88120 -0.00003 -0.00001 -0.00015 -0.00016 1.88104 A24 1.95000 -0.00001 0.00013 -0.00028 -0.00015 1.94985 A25 1.91109 0.00002 -0.00001 0.00010 0.00009 1.91117 A26 1.91367 0.00000 -0.00009 0.00012 0.00003 1.91370 A27 1.92173 -0.00002 -0.00001 -0.00014 -0.00015 1.92158 A28 1.91110 -0.00001 -0.00002 0.00009 0.00007 1.91117 A29 1.88441 0.00000 0.00006 -0.00011 -0.00006 1.88435 A30 1.92158 0.00002 0.00007 -0.00006 0.00002 1.92160 A31 3.12376 0.00002 0.00021 -0.00007 0.00014 3.12390 A32 3.15162 -0.00001 -0.00011 0.00005 -0.00007 3.15155 D1 -1.05467 -0.00001 -0.00010 -0.00081 -0.00092 -1.05558 D2 1.04245 -0.00001 -0.00019 -0.00057 -0.00075 1.04169 D3 -3.12398 0.00000 -0.00016 -0.00065 -0.00081 -3.12479 D4 1.03427 0.00000 -0.00006 -0.00086 -0.00092 1.03335 D5 3.13139 0.00000 -0.00015 -0.00061 -0.00076 3.13063 D6 -1.03504 0.00000 -0.00012 -0.00069 -0.00082 -1.03586 D7 3.13472 0.00000 -0.00012 -0.00077 -0.00089 3.13384 D8 -1.05135 0.00000 -0.00021 -0.00052 -0.00072 -1.05207 D9 1.06541 0.00000 -0.00018 -0.00060 -0.00078 1.06463 D10 1.04959 0.00000 -0.00021 0.00001 -0.00021 1.04938 D11 -1.04909 0.00000 -0.00009 -0.00026 -0.00035 -1.04944 D12 -3.14126 -0.00001 -0.00020 -0.00018 -0.00038 3.14155 D13 3.13916 0.00001 -0.00019 0.00000 -0.00019 3.13897 D14 1.04048 0.00000 -0.00006 -0.00027 -0.00033 1.04015 D15 -1.05169 -0.00001 -0.00017 -0.00019 -0.00036 -1.05205 D16 -1.03998 0.00000 -0.00024 0.00002 -0.00022 -1.04021 D17 -3.13867 0.00000 -0.00011 -0.00025 -0.00036 -3.13903 D18 1.05235 -0.00001 -0.00022 -0.00017 -0.00039 1.05196 D19 1.05189 -0.00001 -0.00012 0.00024 0.00012 1.05200 D20 -3.13419 0.00000 -0.00020 0.00049 0.00029 -3.13390 D21 -1.06496 0.00000 -0.00009 0.00037 0.00027 -1.06469 D22 -3.13087 -0.00001 -0.00017 0.00034 0.00017 -3.13069 D23 -1.03376 0.00000 -0.00025 0.00059 0.00035 -1.03341 D24 1.03547 0.00001 -0.00014 0.00047 0.00033 1.03580 D25 -1.04190 -0.00001 -0.00015 0.00028 0.00013 -1.04176 D26 1.05521 0.00000 -0.00023 0.00053 0.00030 1.05551 D27 3.12444 0.00000 -0.00012 0.00041 0.00029 3.12473 D28 3.10663 0.00002 0.00081 0.00102 0.00183 3.10846 D29 1.02102 0.00001 0.00079 0.00105 0.00184 1.02286 D30 -1.06453 0.00001 0.00074 0.00105 0.00178 -1.06275 D31 1.06172 0.00000 0.00092 0.00053 0.00145 1.06317 D32 -1.02389 -0.00001 0.00090 0.00056 0.00146 -1.02243 D33 -3.10944 -0.00001 0.00085 0.00056 0.00140 -3.10804 D34 -1.05751 0.00002 0.00092 0.00083 0.00175 -1.05576 D35 3.14006 0.00002 0.00090 0.00086 0.00177 -3.14136 D36 1.05451 0.00002 0.00085 0.00086 0.00171 1.05622 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004911 0.000006 NO RMS Displacement 0.001004 0.000004 NO Predicted change in Energy=-1.172990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887295 -2.570894 0.001599 2 1 0 1.494368 -3.060689 0.892221 3 1 0 1.520841 -3.072665 -0.894513 4 1 0 2.976813 -2.575637 0.018340 5 6 0 -0.111160 -1.118591 -0.040592 6 1 0 -0.482889 -1.631037 0.846340 7 1 0 -0.454451 -0.083676 -0.043407 8 1 0 -0.453640 -1.633604 -0.938575 9 6 0 1.886176 -0.427731 1.239309 10 1 0 2.975695 -0.439065 1.252319 11 1 0 1.518977 0.598945 1.225853 12 1 0 1.493208 -0.954617 2.108485 13 6 0 1.908214 -0.417629 -1.252563 14 1 0 1.507502 0.599712 -1.237168 15 1 0 1.507935 -0.939491 -2.126191 16 6 0 3.366949 -0.388451 -1.302403 17 7 0 4.526341 -0.377001 -1.321696 18 7 0 1.399925 -1.137599 -0.006315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089724 0.000000 3 H 1.090449 1.786970 0.000000 4 H 1.089657 1.787900 1.788909 0.000000 5 C 2.470787 2.686932 2.685333 3.414971 0.000000 6 H 2.686018 2.440400 3.020562 3.680677 1.089694 7 H 3.416439 3.679116 3.682420 4.241138 1.090369 8 H 2.691174 3.030366 2.443647 3.683900 1.090369 9 C 2.474890 2.684484 3.417945 2.700695 2.470786 10 H 2.700669 3.032641 3.696125 2.467315 3.414974 11 H 3.417944 3.674894 4.239892 3.696126 2.685361 12 H 2.684516 2.432044 3.674900 3.032737 2.686897 13 C 2.491969 3.428868 2.706931 2.722884 2.457252 14 H 3.425132 4.234738 3.688353 3.717259 2.646587 15 H 2.707930 3.689238 2.463256 3.071415 2.646368 16 C 2.941574 3.932404 3.283215 2.584638 3.771275 17 N 3.678157 4.614810 4.059818 3.005118 4.868018 18 N 1.513911 2.124750 2.132603 2.134276 1.511593 6 7 8 9 10 6 H 0.000000 7 H 1.785156 0.000000 8 H 1.785157 1.789862 0.000000 9 C 2.686045 2.691146 3.416439 0.000000 10 H 3.680681 3.683898 4.241141 1.089656 0.000000 11 H 3.020649 2.443647 3.682425 1.090450 1.788908 12 H 2.440391 3.030272 3.679105 1.089724 1.787899 13 C 3.405162 2.675027 2.674984 2.491990 2.722941 14 H 3.644023 2.396110 2.987128 2.707762 3.071188 15 H 3.643839 2.986866 2.395830 3.425137 3.717402 16 C 4.580652 4.034980 4.034809 2.941860 2.585005 17 N 5.600480 5.150568 5.150344 3.678559 3.005646 18 N 2.124968 2.133270 2.133268 1.513914 2.134282 11 12 13 14 15 11 H 0.000000 12 H 1.786969 0.000000 13 C 2.706931 3.428881 0.000000 14 H 2.463049 3.689111 1.093522 0.000000 15 H 3.688240 4.234729 1.093522 1.777500 0.000000 16 C 3.283601 3.932634 1.459879 2.106719 2.106705 17 N 4.060384 4.615158 2.619355 3.174036 3.174017 18 N 2.132604 2.124750 1.526384 2.131859 2.131851 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471892 3.476092 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 0.585634 -0.886862 1.237453 2 1 0 1.417019 -1.591025 1.216170 3 1 0 0.656271 -0.250239 2.119950 4 1 0 -0.362899 -1.423165 1.233537 5 6 0 1.974879 0.739169 0.000196 6 1 0 2.791550 0.017724 0.000381 7 1 0 2.027188 1.359835 -0.894757 8 1 0 2.026865 1.359928 0.895104 9 6 0 0.586045 -0.886928 -1.237436 10 1 0 -0.362456 -1.423287 -1.233778 11 1 0 0.656909 -0.250341 -2.119942 12 1 0 1.417465 -1.591041 -1.215874 13 6 0 -0.468288 1.001890 -0.000195 14 1 0 -0.353807 1.628481 -0.889053 15 1 0 -0.353822 1.628789 0.888448 16 6 0 -1.776714 0.354383 -0.000078 17 7 0 -2.805408 -0.180857 0.000023 18 7 0 0.666891 -0.018511 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765517 1.7565314 1.7397988 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 315.9089744474 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 0.000173 0.000266 0.000040 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763824 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011523 -0.000003056 0.000010569 2 1 -0.000003064 -0.000006138 0.000003350 3 1 -0.000003252 0.000000163 -0.000005511 4 1 0.000006294 0.000007402 0.000003380 5 6 0.000000178 -0.000004377 0.000008578 6 1 0.000000297 -0.000004772 0.000008879 7 1 0.000002978 0.000008941 -0.000000547 8 1 0.000002791 -0.000004312 -0.000007004 9 6 -0.000010862 -0.000006834 0.000003655 10 1 0.000008314 -0.000006794 -0.000006348 11 1 -0.000003426 0.000004263 -0.000002675 12 1 -0.000002133 -0.000000115 0.000007043 13 6 0.000000693 0.000002185 -0.000004268 14 1 -0.000002574 0.000004783 0.000005775 15 1 -0.000001990 -0.000007924 -0.000001527 16 6 0.000006372 0.000006340 -0.000003601 17 7 0.000001232 0.000002220 -0.000003407 18 7 0.000009675 0.000008024 -0.000016341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016341 RMS 0.000005986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024464 RMS 0.000005701 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= -1.00D-07 DEPred=-1.17D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 5.77D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00290 0.00528 0.04638 Eigenvalues --- 0.04696 0.04867 0.05013 0.05224 0.05407 Eigenvalues --- 0.05784 0.05794 0.05829 0.05835 0.05870 Eigenvalues --- 0.05913 0.05940 0.12600 0.14526 0.14986 Eigenvalues --- 0.15903 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16150 0.16223 0.16942 Eigenvalues --- 0.21651 0.25752 0.28365 0.28671 0.30746 Eigenvalues --- 0.33090 0.36693 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37252 Eigenvalues --- 0.37279 0.37623 1.27816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.52153324D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.79148 0.15334 0.04401 0.00275 0.00842 Iteration 1 RMS(Cart)= 0.00024315 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00001 0.00000 0.00002 0.00002 2.05930 R2 2.06065 0.00001 0.00000 0.00001 0.00002 2.06067 R3 2.05915 0.00001 0.00000 0.00001 0.00002 2.05917 R4 2.86088 0.00000 0.00003 -0.00003 -0.00001 2.86087 R5 2.05922 0.00001 0.00000 0.00002 0.00002 2.05925 R6 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R7 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R8 2.85650 -0.00001 0.00001 0.00000 0.00001 2.85651 R9 2.05915 0.00001 0.00000 0.00002 0.00002 2.05917 R10 2.06065 0.00001 0.00000 0.00001 0.00001 2.06067 R11 2.05928 0.00001 0.00000 0.00002 0.00002 2.05930 R12 2.86088 -0.00001 0.00002 -0.00003 -0.00001 2.86087 R13 2.06646 0.00001 0.00001 0.00000 0.00001 2.06647 R14 2.06646 0.00001 0.00002 0.00000 0.00001 2.06647 R15 2.75877 0.00001 0.00001 0.00001 0.00002 2.75879 R16 2.88445 0.00001 -0.00007 0.00008 0.00000 2.88445 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92159 0.00000 0.00000 0.00001 0.00001 1.92159 A2 1.92412 0.00000 0.00001 0.00001 0.00002 1.92413 A3 1.88991 0.00001 0.00001 0.00002 0.00003 1.88994 A4 1.92478 0.00001 0.00000 0.00003 0.00003 1.92481 A5 1.89987 0.00000 0.00000 -0.00002 -0.00002 1.89985 A6 1.90296 -0.00001 -0.00001 -0.00006 -0.00007 1.90289 A7 1.91883 0.00000 0.00003 0.00000 0.00002 1.91885 A8 1.91883 0.00000 0.00003 0.00000 0.00002 1.91885 A9 1.89299 0.00000 -0.00002 0.00003 0.00001 1.89300 A10 1.92548 0.00001 0.00002 -0.00001 0.00001 1.92549 A11 1.90364 -0.00001 -0.00002 -0.00001 -0.00003 1.90360 A12 1.90363 -0.00001 -0.00002 -0.00001 -0.00003 1.90360 A13 1.92478 0.00001 0.00000 0.00003 0.00003 1.92481 A14 1.92412 0.00000 0.00001 0.00001 0.00002 1.92413 A15 1.90296 -0.00001 -0.00001 -0.00006 -0.00007 1.90289 A16 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A17 1.89987 0.00000 0.00000 -0.00002 -0.00002 1.89985 A18 1.88991 0.00001 0.00001 0.00002 0.00003 1.88994 A19 1.89768 0.00001 -0.00007 0.00013 0.00006 1.89775 A20 1.92628 -0.00001 -0.00005 0.00002 -0.00002 1.92625 A21 1.88105 -0.00001 0.00003 -0.00009 -0.00006 1.88099 A22 1.92626 0.00000 -0.00003 0.00003 0.00000 1.92625 A23 1.88104 -0.00001 0.00004 -0.00009 -0.00005 1.88099 A24 1.94985 0.00002 0.00008 0.00000 0.00008 1.94993 A25 1.91117 0.00000 -0.00003 0.00001 -0.00003 1.91115 A26 1.91370 0.00000 -0.00001 -0.00002 -0.00004 1.91367 A27 1.92158 0.00001 0.00005 0.00001 0.00006 1.92164 A28 1.91117 0.00000 -0.00003 0.00001 -0.00003 1.91115 A29 1.88435 0.00000 0.00000 -0.00001 0.00000 1.88435 A30 1.92160 0.00000 0.00003 0.00001 0.00004 1.92164 A31 3.12390 0.00001 -0.00002 0.00017 0.00015 3.12405 A32 3.15155 0.00000 0.00001 -0.00008 -0.00007 3.15148 D1 -1.05558 0.00000 0.00023 0.00016 0.00039 -1.05519 D2 1.04169 0.00000 0.00016 0.00016 0.00032 1.04201 D3 -3.12479 0.00000 0.00022 0.00016 0.00038 -3.12441 D4 1.03335 0.00000 0.00023 0.00017 0.00041 1.03376 D5 3.13063 0.00000 0.00016 0.00017 0.00033 3.13096 D6 -1.03586 0.00000 0.00022 0.00017 0.00039 -1.03546 D7 3.13384 0.00000 0.00023 0.00017 0.00039 3.13423 D8 -1.05207 0.00000 0.00016 0.00016 0.00032 -1.05175 D9 1.06463 0.00000 0.00021 0.00016 0.00038 1.06501 D10 1.04938 0.00000 0.00000 0.00000 -0.00001 1.04938 D11 -1.04944 0.00000 0.00006 0.00002 0.00007 -1.04937 D12 3.14155 0.00000 0.00004 0.00001 0.00005 -3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00001 3.13898 D14 1.04015 0.00000 0.00006 0.00003 0.00009 1.04023 D15 -1.05205 0.00000 0.00004 0.00002 0.00006 -1.05199 D16 -1.04021 0.00000 -0.00001 -0.00001 -0.00002 -1.04023 D17 -3.13903 0.00000 0.00005 0.00001 0.00006 -3.13897 D18 1.05196 0.00000 0.00003 0.00000 0.00003 1.05199 D19 1.05200 0.00000 -0.00009 -0.00015 -0.00024 1.05176 D20 -3.13390 0.00000 -0.00017 -0.00015 -0.00032 -3.13422 D21 -1.06469 0.00000 -0.00016 -0.00015 -0.00032 -1.06500 D22 -3.13069 0.00000 -0.00011 -0.00016 -0.00026 -3.13095 D23 -1.03341 0.00000 -0.00018 -0.00016 -0.00034 -1.03375 D24 1.03580 -0.00001 -0.00018 -0.00016 -0.00033 1.03547 D25 -1.04176 0.00000 -0.00010 -0.00014 -0.00024 -1.04201 D26 1.05551 0.00000 -0.00017 -0.00014 -0.00032 1.05520 D27 3.12473 0.00000 -0.00017 -0.00014 -0.00032 3.12442 D28 3.10846 0.00000 -0.00021 -0.00001 -0.00022 3.10823 D29 1.02286 0.00000 -0.00020 -0.00002 -0.00022 1.02264 D30 -1.06275 0.00000 -0.00018 -0.00003 -0.00021 -1.06295 D31 1.06317 0.00000 -0.00017 -0.00007 -0.00024 1.06293 D32 -1.02243 0.00000 -0.00015 -0.00008 -0.00023 -1.02266 D33 -3.10804 0.00000 -0.00013 -0.00009 -0.00022 -3.10826 D34 -1.05576 0.00000 -0.00020 -0.00005 -0.00025 -1.05601 D35 -3.14136 0.00000 -0.00019 -0.00006 -0.00024 3.14158 D36 1.05622 0.00000 -0.00017 -0.00007 -0.00023 1.05599 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001081 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-1.162443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887219 -2.570956 0.001645 2 1 0 1.493977 -3.060822 0.892101 3 1 0 1.521026 -3.072617 -0.894645 4 1 0 2.976741 -2.575698 0.018747 5 6 0 -0.111142 -1.118565 -0.040542 6 1 0 -0.482866 -1.630958 0.846438 7 1 0 -0.454361 -0.083615 -0.043406 8 1 0 -0.453650 -1.633607 -0.938511 9 6 0 1.886236 -0.427807 1.239302 10 1 0 2.975761 -0.439493 1.252387 11 1 0 1.519335 0.598983 1.225688 12 1 0 1.493016 -0.954494 2.108497 13 6 0 1.908210 -0.417681 -1.252599 14 1 0 1.507316 0.599596 -1.237246 15 1 0 1.508043 -0.939714 -2.126184 16 6 0 3.366952 -0.388214 -1.302432 17 7 0 4.526338 -0.376429 -1.321874 18 7 0 1.399948 -1.137631 -0.006326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.090457 1.786990 0.000000 4 H 1.089666 1.787926 1.788943 0.000000 5 C 2.470762 2.686744 2.685476 3.414934 0.000000 6 H 2.685996 2.440185 3.020816 3.680555 1.089706 7 H 3.416415 3.678988 3.682511 4.241085 1.090380 8 H 2.691131 3.030072 2.443771 3.683946 1.090380 9 C 2.474850 2.684620 3.417913 2.700443 2.470762 10 H 2.700446 3.032632 3.695854 2.466828 3.414934 11 H 3.417913 3.675064 4.239865 3.695854 2.685473 12 H 2.684617 2.432332 3.675063 3.032622 2.686747 13 C 2.492019 3.428924 2.706793 2.723071 2.457255 14 H 3.425139 4.234732 3.688185 3.717421 2.646428 15 H 2.707837 3.689084 2.462952 3.071522 2.646440 16 C 2.941868 3.932791 3.283253 2.585124 3.771328 17 N 3.678668 4.615502 4.060031 3.005878 4.868141 18 N 1.513908 2.124777 2.132590 2.134231 1.511598 6 7 8 9 10 6 H 0.000000 7 H 1.785190 0.000000 8 H 1.785190 1.789885 0.000000 9 C 2.685993 2.691134 3.416415 0.000000 10 H 3.680554 3.683947 4.241085 1.089666 0.000000 11 H 3.020807 2.443771 3.682511 1.090457 1.788944 12 H 2.440186 3.030081 3.678989 1.089734 1.787926 13 C 3.405178 2.674974 2.674978 2.492018 2.723067 14 H 3.643890 2.395873 2.986942 2.707846 3.071532 15 H 3.643901 2.986954 2.395890 3.425139 3.717413 16 C 4.580737 4.034892 4.034902 2.941853 2.585103 17 N 5.600673 5.150493 5.150509 3.678641 3.005842 18 N 2.124986 2.133257 2.133257 1.513907 2.134231 11 12 13 14 15 11 H 0.000000 12 H 1.786990 0.000000 13 C 2.706794 3.428923 0.000000 14 H 2.462964 3.689092 1.093528 0.000000 15 H 3.688192 4.234733 1.093528 1.777550 0.000000 16 C 3.283235 3.932778 1.459890 2.106718 2.106718 17 N 4.059996 4.615478 2.619369 3.174001 3.174006 18 N 2.132590 2.124777 1.526385 2.131818 2.131819 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471966 3.476263 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 0.586012 -0.886903 1.237431 2 1 0 1.417701 -1.590722 1.216169 3 1 0 0.656353 -0.250241 2.119934 4 1 0 -0.362313 -1.423592 1.233431 5 6 0 1.974818 0.739322 -0.000018 6 1 0 2.791575 0.017957 -0.000026 7 1 0 2.026854 1.360042 -0.894963 8 1 0 2.026875 1.360048 0.894922 9 6 0 0.585986 -0.886916 -1.237419 10 1 0 -0.362342 -1.423601 -1.233397 11 1 0 0.656315 -0.250266 -2.119931 12 1 0 1.417672 -1.590740 -1.216163 13 6 0 -0.468378 1.001800 0.000005 14 1 0 -0.353921 1.628525 -0.888769 15 1 0 -0.353917 1.628521 0.888781 16 6 0 -1.776800 0.354259 0.000006 17 7 0 -2.805569 -0.180837 -0.000002 18 7 0 0.666901 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766045 1.7564234 1.7396809 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 315.9057671218 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 -0.000014 -0.000038 -0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001065 0.000001102 0.000000339 2 1 0.000000932 -0.000000476 -0.000000765 3 1 0.000000313 -0.000001290 0.000000614 4 1 0.000001044 -0.000000174 -0.000000828 5 6 -0.000001032 0.000000154 -0.000000294 6 1 0.000002788 -0.000000555 0.000000904 7 1 0.000000639 0.000000528 0.000000446 8 1 0.000000665 -0.000000627 -0.000000275 9 6 -0.000001119 -0.000000910 -0.000000483 10 1 0.000000907 0.000000855 -0.000000202 11 1 0.000000375 0.000000129 0.000001412 12 1 0.000000852 0.000000929 -0.000000003 13 6 0.000000955 -0.000001413 0.000001921 14 1 -0.000000215 0.000000743 -0.000000774 15 1 -0.000000438 0.000000304 -0.000000976 16 6 -0.000002137 0.000002512 -0.000003614 17 7 -0.000000207 -0.000000552 0.000000394 18 7 -0.000003258 -0.000001258 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003325 RMS 0.000000929 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= -6.92D-09 DEPred=-1.16D-08 R= 5.96D-01 Trust test= 5.96D-01 RLast= 1.62D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00307 0.00531 0.04629 Eigenvalues --- 0.04834 0.04917 0.05014 0.05297 0.05413 Eigenvalues --- 0.05792 0.05794 0.05829 0.05839 0.05870 Eigenvalues --- 0.05926 0.05940 0.12593 0.14440 0.14994 Eigenvalues --- 0.15894 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16103 0.16148 0.16214 0.17060 Eigenvalues --- 0.21744 0.25322 0.28664 0.28671 0.30420 Eigenvalues --- 0.32846 0.36650 0.37173 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.37255 Eigenvalues --- 0.37279 0.37524 1.27814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.86884723D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90431 0.07727 0.01483 0.00516 -0.00158 Iteration 1 RMS(Cart)= 0.00002603 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 2.05925 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 2.85651 0.00000 -0.00001 0.00000 -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 0.00000 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 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88445 0.00000 0.00000 0.00001 0.00001 2.88446 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 1.92481 0.00000 0.00000 0.00000 0.00000 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 1.91885 0.00000 0.00000 0.00001 0.00001 1.91886 A8 1.91885 0.00000 0.00000 0.00001 0.00001 1.91886 A9 1.89300 0.00000 0.00000 -0.00002 -0.00002 1.89298 A10 1.92549 0.00000 0.00000 0.00001 0.00001 1.92550 A11 1.90360 0.00000 0.00000 -0.00001 0.00000 1.90360 A12 1.90360 0.00000 0.00000 -0.00001 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 0.00001 -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 1.89775 0.00000 -0.00002 0.00001 -0.00001 1.89774 A20 1.92625 0.00000 0.00000 -0.00001 -0.00001 1.92625 A21 1.88099 0.00000 0.00001 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 -0.00001 0.00000 1.92625 A23 1.88099 0.00000 0.00001 0.00000 0.00000 1.88100 A24 1.94993 0.00000 0.00000 0.00001 0.00001 1.94994 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 -0.00001 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12405 0.00000 -0.00002 -0.00004 -0.00006 3.12399 A32 3.15148 0.00000 0.00001 0.00001 0.00002 3.15150 D1 -1.05519 0.00000 -0.00001 -0.00003 -0.00005 -1.05524 D2 1.04201 0.00000 -0.00001 -0.00004 -0.00005 1.04197 D3 -3.12441 0.00000 -0.00001 -0.00003 -0.00004 -3.12445 D4 1.03376 0.00000 -0.00001 -0.00003 -0.00005 1.03371 D5 3.13096 0.00000 -0.00001 -0.00004 -0.00005 3.13091 D6 -1.03546 0.00000 -0.00001 -0.00003 -0.00004 -1.03551 D7 3.13423 0.00000 -0.00001 -0.00003 -0.00005 3.13418 D8 -1.05175 0.00000 -0.00001 -0.00004 -0.00005 -1.05180 D9 1.06501 0.00000 -0.00001 -0.00003 -0.00004 1.06497 D10 1.04938 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 3.13898 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 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05176 0.00000 0.00001 0.00003 0.00004 1.05180 D20 -3.13422 0.00000 0.00001 0.00003 0.00004 -3.13418 D21 -1.06500 0.00000 0.00001 0.00003 0.00004 -1.06496 D22 -3.13095 0.00000 0.00001 0.00003 0.00004 -3.13091 D23 -1.03375 0.00000 0.00001 0.00003 0.00004 -1.03371 D24 1.03547 0.00000 0.00001 0.00003 0.00004 1.03551 D25 -1.04201 0.00000 0.00001 0.00003 0.00004 -1.04197 D26 1.05520 0.00000 0.00001 0.00003 0.00004 1.05524 D27 3.12442 0.00000 0.00001 0.00003 0.00004 3.12445 D28 3.10823 0.00000 0.00000 0.00001 0.00001 3.10824 D29 1.02264 0.00000 0.00000 0.00001 0.00001 1.02265 D30 -1.06295 0.00000 0.00000 0.00001 0.00001 -1.06294 D31 1.06293 0.00000 0.00001 0.00000 0.00001 1.06294 D32 -1.02266 0.00000 0.00001 0.00000 0.00001 -1.02265 D33 -3.10826 0.00000 0.00001 0.00000 0.00001 -3.10824 D34 -1.05601 0.00000 0.00001 0.00000 0.00001 -1.05600 D35 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D36 1.05599 0.00000 0.00001 0.00000 0.00001 1.05600 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.081697D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887218 -2.570954 0.001647 2 1 0 1.494013 -3.060812 0.892123 3 1 0 1.520994 -3.072637 -0.894619 4 1 0 2.976741 -2.575695 0.018706 5 6 0 -0.111139 -1.118563 -0.040552 6 1 0 -0.482849 -1.630963 0.846429 7 1 0 -0.454354 -0.083611 -0.043412 8 1 0 -0.453637 -1.633604 -0.938526 9 6 0 1.886226 -0.427805 1.239307 10 1 0 2.975752 -0.439453 1.252376 11 1 0 1.519294 0.598974 1.225722 12 1 0 1.493038 -0.954514 2.108502 13 6 0 1.908210 -0.417675 -1.252600 14 1 0 1.507324 0.599606 -1.237247 15 1 0 1.508036 -0.939698 -2.126189 16 6 0 3.366949 -0.388213 -1.302448 17 7 0 4.526337 -0.376478 -1.321850 18 7 0 1.399946 -1.137628 -0.006327 --------------------------------------------------------------------- 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 1.788942 0.000000 5 C 2.470759 2.686769 2.685460 3.414931 0.000000 6 H 2.685974 2.440193 3.020772 3.680545 1.089706 7 H 3.416411 3.679006 3.682503 4.241080 1.090381 8 H 2.691124 3.030105 2.443749 3.683927 1.090381 9 C 2.474851 2.684604 3.417918 2.700467 2.470759 10 H 2.700468 3.032632 3.695885 2.466875 3.414931 11 H 3.417918 3.675046 4.239878 3.695885 2.685459 12 H 2.684603 2.432298 3.675046 3.032631 2.686770 13 C 2.492024 3.428931 2.706826 2.723055 2.457249 14 H 3.425146 4.234744 3.688217 3.717411 2.646433 15 H 2.707852 3.689110 2.462999 3.071508 2.646432 16 C 2.941875 3.932788 3.283292 2.585109 3.771325 17 N 3.678630 4.615443 4.060035 3.005810 4.868120 18 N 1.513909 2.124782 2.132598 2.134232 1.511593 6 7 8 9 10 6 H 0.000000 7 H 1.785197 0.000000 8 H 1.785197 1.789891 0.000000 9 C 2.685974 2.691125 3.416411 0.000000 10 H 3.680545 3.683928 4.241080 1.089667 0.000000 11 H 3.020770 2.443749 3.682503 1.090457 1.788942 12 H 2.440193 3.030106 3.679006 1.089733 1.787926 13 C 3.405166 2.674966 2.674967 2.492024 2.723055 14 H 3.643890 2.395873 2.986943 2.707851 3.071506 15 H 3.643890 2.986942 2.395873 3.425146 3.717411 16 C 4.580725 4.034887 4.034887 2.941874 2.585108 17 N 5.600635 5.150481 5.150479 3.678633 3.005814 18 N 2.124968 2.133250 2.133250 1.513909 2.134232 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 2.706827 3.428931 0.000000 14 H 2.462998 3.689110 1.093529 0.000000 15 H 3.688217 4.234744 1.093529 1.777548 0.000000 16 C 3.283292 3.932787 1.459888 2.106714 2.106714 17 N 4.060041 4.615445 2.619366 3.174009 3.174007 18 N 2.132598 2.124782 1.526388 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471974 3.476244 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 -0.886918 1.237420 2 1 0 1.417656 -1.590771 1.216140 3 1 0 0.656375 -0.250280 2.119938 4 1 0 -0.362351 -1.423570 1.233427 5 6 0 1.974812 0.739320 0.000006 6 1 0 2.791555 0.017940 0.000002 7 1 0 2.026856 1.360047 -0.894935 8 1 0 2.026855 1.360035 0.894956 9 6 0 0.586000 -0.886902 -1.237431 10 1 0 -0.362349 -1.423554 -1.233448 11 1 0 0.656381 -0.250254 -2.119941 12 1 0 1.417658 -1.590756 -1.216158 13 6 0 -0.468377 1.001808 0.000005 14 1 0 -0.353917 1.628539 -0.888765 15 1 0 -0.353919 1.628529 0.888782 16 6 0 -1.776806 0.354283 -0.000001 17 7 0 -2.805550 -0.180860 0.000000 18 7 0 0.666900 -0.018490 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765767 1.7564337 1.7396884 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 315.9058417480 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 -0.000006 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000946 0.000000693 -0.000000163 2 1 0.000000485 0.000000148 -0.000000141 3 1 0.000000104 -0.000000016 0.000000009 4 1 0.000000252 -0.000000009 -0.000000375 5 6 -0.000000952 -0.000000169 0.000000315 6 1 0.000000359 -0.000000210 0.000000351 7 1 -0.000000226 -0.000000628 0.000000537 8 1 -0.000000233 -0.000000158 0.000000807 9 6 0.000000930 -0.000000236 -0.000000655 10 1 0.000000254 0.000000327 -0.000000175 11 1 0.000000106 0.000000008 0.000000016 12 1 0.000000489 0.000000060 -0.000000203 13 6 -0.000000321 0.000000520 -0.000000506 14 1 -0.000000780 -0.000000097 0.000000023 15 1 -0.000000625 0.000000039 0.000000086 16 6 -0.000000667 -0.000000538 0.000000122 17 7 -0.000000332 0.000000786 -0.000001003 18 7 0.000000213 -0.000000521 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001003 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001125 RMS 0.000000229 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= -4.35D-10 DEPred=-3.08D-10 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.02D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00329 0.00532 0.04643 Eigenvalues --- 0.04775 0.04929 0.05014 0.05390 0.05719 Eigenvalues --- 0.05790 0.05826 0.05836 0.05865 0.05870 Eigenvalues --- 0.05928 0.05948 0.12638 0.14332 0.14993 Eigenvalues --- 0.15730 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16049 0.16147 0.16306 0.16823 Eigenvalues --- 0.21639 0.25579 0.28669 0.28778 0.31829 Eigenvalues --- 0.33187 0.36617 0.37140 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37251 0.37279 Eigenvalues --- 0.37304 0.37573 1.27803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.04021496D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.81428 0.17078 0.01288 0.00139 0.00068 Iteration 1 RMS(Cart)= 0.00000606 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 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 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 1.92550 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 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.94994 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 0.00001 -1.05523 D2 1.04197 0.00000 0.00001 0.00001 0.00001 1.04198 D3 -3.12445 0.00000 0.00000 0.00001 0.00001 -3.12444 D4 1.03371 0.00000 0.00001 0.00000 0.00001 1.03372 D5 3.13091 0.00000 0.00001 0.00001 0.00001 3.13092 D6 -1.03551 0.00000 0.00000 0.00000 0.00001 -1.03550 D7 3.13418 0.00000 0.00001 0.00000 0.00001 3.13419 D8 -1.05180 0.00000 0.00001 0.00001 0.00001 -1.05179 D9 1.06497 0.00000 0.00000 0.00001 0.00001 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 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05180 0.00000 -0.00001 -0.00001 -0.00001 1.05179 D20 -3.13418 0.00000 0.00000 -0.00001 -0.00001 -3.13419 D21 -1.06496 0.00000 0.00000 -0.00001 -0.00001 -1.06498 D22 -3.13091 0.00000 -0.00001 -0.00001 -0.00001 -3.13092 D23 -1.03371 0.00000 0.00000 0.00000 -0.00001 -1.03372 D24 1.03551 0.00000 0.00000 -0.00001 -0.00001 1.03550 D25 -1.04197 0.00000 -0.00001 -0.00001 -0.00002 -1.04198 D26 1.05524 0.00000 0.00000 -0.00001 -0.00001 1.05523 D27 3.12445 0.00000 0.00000 -0.00001 -0.00001 3.12444 D28 3.10824 0.00000 0.00000 0.00000 0.00000 3.10825 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 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.718251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887220 -2.570953 0.001646 2 1 0 1.494006 -3.060815 0.892116 3 1 0 1.521005 -3.072633 -0.894624 4 1 0 2.976743 -2.575695 0.018715 5 6 0 -0.111141 -1.118563 -0.040551 6 1 0 -0.482850 -1.630963 0.846431 7 1 0 -0.454357 -0.083612 -0.043410 8 1 0 -0.453640 -1.633605 -0.938524 9 6 0 1.886229 -0.427805 1.239305 10 1 0 2.975755 -0.439463 1.252380 11 1 0 1.519306 0.598977 1.225715 12 1 0 1.493032 -0.954506 2.108500 13 6 0 1.908208 -0.417676 -1.252600 14 1 0 1.507322 0.599605 -1.237248 15 1 0 1.508034 -0.939699 -2.126189 16 6 0 3.366947 -0.388216 -1.302445 17 7 0 4.526335 -0.376472 -1.321849 18 7 0 1.399945 -1.137629 -0.006326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090457 1.786983 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470762 2.686765 2.685467 3.414934 0.000000 6 H 2.685978 2.440190 3.020782 3.680546 1.089705 7 H 3.416413 3.679003 3.682508 4.241083 1.090380 8 H 2.691128 3.030099 2.443758 3.683934 1.090380 9 C 2.474850 2.684608 3.417917 2.700462 2.470762 10 H 2.700462 3.032632 3.695878 2.466864 3.414934 11 H 3.417917 3.675051 4.239878 3.695878 2.685467 12 H 2.684608 2.432309 3.675051 3.032631 2.686765 13 C 2.492022 3.428929 2.706820 2.723060 2.457251 14 H 3.425145 4.234742 3.688213 3.717414 2.646433 15 H 2.707850 3.689105 2.462992 3.071515 2.646433 16 C 2.941868 3.932784 3.283279 2.585109 3.771324 17 N 3.678629 4.615447 4.060027 3.005816 4.868122 18 N 1.513908 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685977 2.691128 3.416413 0.000000 10 H 3.680546 3.683934 4.241083 1.089667 0.000000 11 H 3.020781 2.443758 3.682509 1.090457 1.788941 12 H 2.440190 3.030099 3.679003 1.089733 1.787926 13 C 3.405166 2.674968 2.674968 2.492022 2.723060 14 H 3.643890 2.395875 2.986944 2.707850 3.071515 15 H 3.643891 2.986944 2.395876 3.425145 3.717414 16 C 4.580724 4.034888 4.034888 2.941868 2.585109 17 N 5.600636 5.150482 5.150483 3.678628 3.005815 18 N 2.124968 2.133252 2.133252 1.513908 2.134234 11 12 13 14 15 11 H 0.000000 12 H 1.786983 0.000000 13 C 2.706820 3.428929 0.000000 14 H 2.462992 3.689105 1.093529 0.000000 15 H 3.688213 4.234742 1.093529 1.777547 0.000000 16 C 3.283279 3.932784 1.459888 2.106715 2.106714 17 N 4.060025 4.615447 2.619366 3.174007 3.174008 18 N 2.132597 2.124780 1.526389 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471971 3.476245 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 0.585995 -0.886908 1.237427 2 1 0 1.417659 -1.590755 1.216157 3 1 0 0.656365 -0.250263 2.119939 4 1 0 -0.362349 -1.423567 1.233435 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 -0.000001 7 1 0 2.026860 1.360038 -0.894948 8 1 0 2.026860 1.360041 0.894942 9 6 0 0.585994 -0.886913 -1.237423 10 1 0 -0.362350 -1.423572 -1.233429 11 1 0 0.656364 -0.250271 -2.119938 12 1 0 1.417658 -1.590759 -1.216152 13 6 0 -0.468375 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888776 15 1 0 -0.353915 1.628536 0.888771 16 6 0 -1.776802 0.354282 0.000000 17 7 0 -2.805550 -0.180855 0.000000 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765800 1.7564345 1.7396891 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 315.9058805311 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 0.000004 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000244 0.000000225 -0.000000014 2 1 0.000000575 -0.000000054 0.000000041 3 1 0.000000061 -0.000000042 -0.000000003 4 1 0.000000205 0.000000258 -0.000000423 5 6 -0.000000269 -0.000000348 0.000000606 6 1 0.000000313 -0.000000317 0.000000548 7 1 -0.000000082 -0.000000359 0.000000565 8 1 -0.000000084 -0.000000309 0.000000592 9 6 0.000000257 -0.000000109 -0.000000195 10 1 0.000000198 0.000000246 -0.000000439 11 1 0.000000063 0.000000029 0.000000033 12 1 0.000000568 -0.000000011 0.000000060 13 6 -0.000000564 0.000000031 -0.000000217 14 1 -0.000000588 0.000000001 0.000000025 15 1 -0.000000637 -0.000000022 0.000000019 16 6 -0.000000225 0.000000408 -0.000000436 17 7 -0.000000482 0.000000438 -0.000000872 18 7 0.000000444 -0.000000066 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000055 Search for a local minimum. Step number 10 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 10 DE= -3.42D-11 DEPred=-1.72D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 5.18D-05 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00356 0.00532 0.04648 Eigenvalues --- 0.04896 0.05003 0.05014 0.05373 0.05731 Eigenvalues --- 0.05776 0.05819 0.05834 0.05869 0.05872 Eigenvalues --- 0.05922 0.06071 0.12575 0.14254 0.14994 Eigenvalues --- 0.15596 0.15947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16064 0.16148 0.16385 0.17358 Eigenvalues --- 0.21553 0.25748 0.28132 0.28671 0.31809 Eigenvalues --- 0.32830 0.36593 0.37112 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37241 0.37279 Eigenvalues --- 0.37349 0.37613 1.27809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.63706445D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.83191 0.13916 0.02752 0.00146 -0.00004 Iteration 1 RMS(Cart)= 0.00000112 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 2.05924 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 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 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 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 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 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D2 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D3 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D4 1.03372 0.00000 0.00000 0.00000 0.00000 1.03371 D5 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D6 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D7 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D8 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D9 1.06498 0.00000 0.00000 0.00000 0.00000 1.06497 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 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D20 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D21 -1.06498 0.00000 0.00000 0.00000 0.00000 -1.06497 D22 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D23 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03371 D24 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D25 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D26 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 D27 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D28 3.10825 0.00000 0.00000 0.00000 0.00000 3.10824 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06295 0.00000 0.00000 0.00000 0.00000 -1.06294 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 -3.10825 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.942510D-13 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(1,18) 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(5,18) 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(9,18) 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) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2447 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.2859 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2835 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8537 -DE/DX = 0.0 ! ! A6 A(4,1,18) 109.0277 -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(6,5,18) 108.4596 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3227 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.0681 -DE/DX = 0.0 ! ! A12 A(8,5,18) 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(10,9,18) 109.0277 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0986 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.8537 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.2859 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7324 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3661 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7731 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3661 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7731 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7229 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.5007 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.645 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1017 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.5007 -DE/DX = 0.0 ! ! A29 A(5,18,13) 107.9651 -DE/DX = 0.0 ! ! A30 A(9,18,13) 110.1017 -DE/DX = 0.0 ! ! A31 L(13,16,17,4,-1) 178.9921 -DE/DX = 0.0 ! ! A32 L(13,16,17,4,-2) 180.5676 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -60.46 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 59.7011 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.0173 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 59.2276 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 179.3887 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -59.3297 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 179.5759 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -60.263 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 61.0186 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.1246 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.1246 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.8499 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.6006 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.2748 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -59.6006 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -179.8498 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.2748 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 60.263 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) -179.5759 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.0186 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.3887 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.2276 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 59.3297 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -59.7011 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.46 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.0173 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) 178.0893 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 58.5935 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -60.9023 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) 60.9023 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) -58.5935 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) -178.0893 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) -60.5042 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) 60.5042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887220 -2.570953 0.001646 2 1 0 1.494006 -3.060815 0.892116 3 1 0 1.521005 -3.072633 -0.894624 4 1 0 2.976743 -2.575695 0.018715 5 6 0 -0.111141 -1.118563 -0.040551 6 1 0 -0.482850 -1.630963 0.846431 7 1 0 -0.454357 -0.083612 -0.043410 8 1 0 -0.453640 -1.633605 -0.938524 9 6 0 1.886229 -0.427805 1.239305 10 1 0 2.975755 -0.439463 1.252380 11 1 0 1.519306 0.598977 1.225715 12 1 0 1.493032 -0.954506 2.108500 13 6 0 1.908208 -0.417676 -1.252600 14 1 0 1.507322 0.599605 -1.237248 15 1 0 1.508034 -0.939699 -2.126189 16 6 0 3.366947 -0.388216 -1.302445 17 7 0 4.526335 -0.376472 -1.321849 18 7 0 1.399945 -1.137629 -0.006326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090457 1.786983 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470762 2.686765 2.685467 3.414934 0.000000 6 H 2.685978 2.440190 3.020782 3.680546 1.089705 7 H 3.416413 3.679003 3.682508 4.241083 1.090380 8 H 2.691128 3.030099 2.443758 3.683934 1.090380 9 C 2.474850 2.684608 3.417917 2.700462 2.470762 10 H 2.700462 3.032632 3.695878 2.466864 3.414934 11 H 3.417917 3.675051 4.239878 3.695878 2.685467 12 H 2.684608 2.432309 3.675051 3.032631 2.686765 13 C 2.492022 3.428929 2.706820 2.723060 2.457251 14 H 3.425145 4.234742 3.688213 3.717414 2.646433 15 H 2.707850 3.689105 2.462992 3.071515 2.646433 16 C 2.941868 3.932784 3.283279 2.585109 3.771324 17 N 3.678629 4.615447 4.060027 3.005816 4.868122 18 N 1.513908 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685977 2.691128 3.416413 0.000000 10 H 3.680546 3.683934 4.241083 1.089667 0.000000 11 H 3.020781 2.443758 3.682509 1.090457 1.788941 12 H 2.440190 3.030099 3.679003 1.089733 1.787926 13 C 3.405166 2.674968 2.674968 2.492022 2.723060 14 H 3.643890 2.395875 2.986944 2.707850 3.071515 15 H 3.643891 2.986944 2.395876 3.425145 3.717414 16 C 4.580724 4.034888 4.034888 2.941868 2.585109 17 N 5.600636 5.150482 5.150483 3.678628 3.005815 18 N 2.124968 2.133252 2.133252 1.513908 2.134234 11 12 13 14 15 11 H 0.000000 12 H 1.786983 0.000000 13 C 2.706820 3.428929 0.000000 14 H 2.462992 3.689105 1.093529 0.000000 15 H 3.688213 4.234742 1.093529 1.777547 0.000000 16 C 3.283279 3.932784 1.459888 2.106715 2.106714 17 N 4.060025 4.615447 2.619366 3.174007 3.174008 18 N 2.132597 2.124780 1.526389 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471971 3.476245 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 0.585995 -0.886908 1.237427 2 1 0 1.417659 -1.590755 1.216157 3 1 0 0.656365 -0.250263 2.119939 4 1 0 -0.362349 -1.423567 1.233435 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 -0.000001 7 1 0 2.026860 1.360038 -0.894948 8 1 0 2.026860 1.360041 0.894942 9 6 0 0.585994 -0.886913 -1.237423 10 1 0 -0.362350 -1.423572 -1.233429 11 1 0 0.656364 -0.250271 -2.119938 12 1 0 1.417658 -1.590759 -1.216152 13 6 0 -0.468375 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888776 15 1 0 -0.353915 1.628536 0.888771 16 6 0 -1.776802 0.354282 0.000000 17 7 0 -2.805550 -0.180855 0.000000 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765800 1.7564345 1.7396891 ********************************************************************** 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 -0.03693 -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 0.29389 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 0.490777 -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 0.488265 7 H 0.003738 0.000032 0.000011 -0.000174 0.389359 -0.022245 8 H -0.002931 -0.000404 0.003106 0.000025 0.389359 -0.022245 9 C -0.044244 -0.003285 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 -0.003285 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 C -0.005725 0.000176 -0.001204 0.009685 0.004182 -0.000216 17 N -0.001584 0.000025 -0.000019 0.002227 -0.000043 0.000000 18 N 0.229814 -0.028147 -0.029743 -0.027984 0.234965 -0.028042 7 8 9 10 11 12 1 C 0.003738 -0.002931 -0.044244 -0.002683 0.003663 -0.003285 2 H 0.000032 -0.000404 -0.003285 -0.000364 0.000030 0.003275 3 H 0.000011 0.003106 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 -0.002931 0.000025 0.003106 -0.000404 8 H -0.023096 0.495960 0.003738 -0.000174 0.000011 0.000032 9 C -0.002931 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 0.003106 0.000011 0.388589 -0.021642 0.497749 -0.022774 12 H -0.000404 0.000032 0.389953 -0.020524 -0.022774 0.490777 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 C 0.000126 0.000126 -0.005725 0.009685 -0.001204 0.000176 17 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 18 N -0.028731 -0.028731 0.229814 -0.027984 -0.029743 -0.028147 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 -0.005725 -0.001584 0.229814 2 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028147 3 H -0.001305 0.000016 0.003119 -0.001204 -0.000019 -0.029743 4 H -0.006126 0.000103 -0.000257 0.009685 0.002227 -0.027984 5 C -0.045880 -0.002246 -0.002246 0.004182 -0.000043 0.234965 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028042 7 H -0.003098 0.003455 -0.000471 0.000126 0.000001 -0.028731 8 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028731 9 C -0.042348 -0.002918 0.003578 -0.005725 -0.001584 0.229814 10 H -0.006126 -0.000257 0.000103 0.009685 0.002227 -0.027984 11 H -0.001305 0.003119 0.000016 -0.001204 -0.000019 -0.029743 12 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028147 13 C 5.056412 0.386243 0.386243 0.258834 -0.080165 0.221242 14 H 0.386243 0.471655 -0.020931 -0.029257 -0.000374 -0.031022 15 H 0.386243 -0.020931 0.471656 -0.029257 -0.000374 -0.031022 16 C 0.258834 -0.029257 -0.029257 4.680691 0.792323 -0.037547 17 N -0.080165 -0.000374 -0.000374 0.792323 6.682901 -0.001096 18 N 0.221242 -0.031022 -0.031022 -0.037547 -0.001096 6.853250 Mulliken charges: 1 1 C -0.208218 2 H 0.187521 3 H 0.183668 4 H 0.204461 5 C -0.194360 6 H 0.189832 7 H 0.185336 8 H 0.185336 9 C -0.208218 10 H 0.204461 11 H 0.183668 12 H 0.187521 13 C -0.088546 14 H 0.219515 15 H 0.219514 16 C 0.354131 17 N -0.394473 18 N -0.411144 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366143 9 C 0.367430 13 C 0.350483 16 C 0.354131 17 N -0.394473 18 N -0.411144 Electronic spatial extent (au): = 802.2017 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= -4.5058 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0477 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2146 YYYY= -189.5970 ZZZZ= -178.0659 XXXY= -9.8145 XXXZ= 0.0000 YYYX= -3.1013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.8887 XXZZ= -134.7301 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058805311D+02 E-N=-1.330070735263D+03 KE= 3.033943380728D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28 -Jan-2014\0\\# opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultra fine\\Me3NCH2CN Optimisation\\1,1\C,1.887219979,-2.5709527482,0.001645 931\H,1.4940064162,-3.060814612,0.892115997\H,1.5210046435,-3.07263327 79,-0.8946244005\H,2.976743206,-2.5756948854,0.0187149337\C,-0.1111413 952,-1.118563236,-0.0405506702\H,-0.4828504071,-1.6309631028,0.8464309 588\H,-0.4543573397,-0.0836119834,-0.0434103191\H,-0.4536403297,-1.633 6045897,-0.9385241278\C,1.8862286355,-0.4278049369,1.2393048332\H,2.97 57550685,-0.4394628384,1.2523798657\H,1.5193061208,0.5989767891,1.2257 151998\H,1.4930323141,-0.9545063828,2.1085002884\C,1.9082084607,-0.417 6758068,-1.2525998126\H,1.5073222115,0.5996050232,-1.2372475161\H,1.50 80343526,-0.9396989449,-2.126189115\C,3.3669473312,-0.3882158707,-1.30 24450334\N,4.5263348936,-0.3764717772,-1.3218492901\N,1.3999446785,-1. 1376286962,-0.006326247\\Version=ES64L-G09RevD.01\State=1-A\HF=-306.39 37638\RMSD=9.372e-09\RMSF=3.435e-07\Dipole=-2.1505835,-0.3606681,0.622 8139\Quadrupole=-3.2764392,1.4802721,1.7961672,-0.7584008,1.3095692,-0 .2724968\PG=C01 [X(C5H11N2)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 22 minutes 51.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:53:32 2014.