Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80550/Gau-29297.inp" -scrdir="/home/scan-user-1/run/80550/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29298. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444322.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm pop=nbo geom=connectivity int=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.68763 -2.94636 -0.00728 C -5.20137 -2.94384 0.01539 H -5.55166 -1.91122 0.00789 H -5.57037 -3.47472 -0.86175 H -5.53031 -3.44477 0.92555 C -3.18071 -2.23024 -1.25632 H -3.53857 -1.19762 -1.21707 H -2.08787 -2.22491 -1.21783 C -3.1641 -2.20345 1.20054 H -3.52163 -2.70803 2.09776 H -2.07394 -2.21096 1.17886 H -3.53621 -1.17875 1.17686 C -3.18051 -4.37256 0.01683 H -2.09016 -4.35882 0.01106 H -3.54434 -4.84971 0.92651 H -3.55655 -4.89803 -0.86059 C -3.64287 -2.88195 -2.47823 N -4.02116 -3.41551 -3.43578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 estimate D2E/DX2 ! ! R2 R(1,6) 1.5264 estimate D2E/DX2 ! ! R3 R(1,9) 1.5116 estimate D2E/DX2 ! ! R4 R(1,13) 1.5139 estimate D2E/DX2 ! ! R5 R(2,3) 1.0904 estimate D2E/DX2 ! ! R6 R(2,4) 1.0897 estimate D2E/DX2 ! ! R7 R(2,5) 1.0897 estimate D2E/DX2 ! ! R8 R(6,7) 1.0936 estimate D2E/DX2 ! ! R9 R(6,8) 1.0935 estimate D2E/DX2 ! ! R10 R(6,17) 1.4599 estimate D2E/DX2 ! ! R11 R(9,10) 1.0897 estimate D2E/DX2 ! ! R12 R(9,11) 1.0904 estimate D2E/DX2 ! ! R13 R(9,12) 1.0904 estimate D2E/DX2 ! ! R14 R(13,14) 1.0904 estimate D2E/DX2 ! ! R15 R(13,15) 1.0898 estimate D2E/DX2 ! ! R16 R(13,16) 1.0897 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0922 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4836 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.6499 estimate D2E/DX2 ! ! A4 A(6,1,9) 107.9541 estimate D2E/DX2 ! ! A5 A(6,1,13) 110.1064 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.5285 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8242 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.0104 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.2734 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.3071 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.1256 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.2519 estimate D2E/DX2 ! ! A13 A(1,6,7) 107.7557 estimate D2E/DX2 ! ! A14 A(1,6,8) 107.7809 estimate D2E/DX2 ! ! A15 A(1,6,17) 111.7357 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.7329 estimate D2E/DX2 ! ! A17 A(7,6,17) 110.3628 estimate D2E/DX2 ! ! A18 A(8,6,17) 110.3652 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.4633 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.0874 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.045 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.9507 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.9408 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.3167 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.8443 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.2974 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.019 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.106 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.2964 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.2309 estimate D2E/DX2 ! ! A31 L(6,17,18,4,-1) 178.989 estimate D2E/DX2 ! ! A32 L(6,17,18,4,-2) 180.5707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -59.282 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 61.067 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -178.9777 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 59.2458 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 179.5947 estimate D2E/DX2 ! ! D6 D(9,1,2,5) -60.45 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 179.4335 estimate D2E/DX2 ! ! D8 D(13,1,2,4) -60.2176 estimate D2E/DX2 ! ! D9 D(13,1,2,5) 59.7378 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.9669 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 178.1496 estimate D2E/DX2 ! ! D12 D(2,1,6,17) -60.432 estimate D2E/DX2 ! ! D13 D(9,1,6,7) -58.496 estimate D2E/DX2 ! ! D14 D(9,1,6,8) 58.6866 estimate D2E/DX2 ! ! D15 D(9,1,6,17) -179.8949 estimate D2E/DX2 ! ! D16 D(13,1,6,7) -178.0217 estimate D2E/DX2 ! ! D17 D(13,1,6,8) -60.839 estimate D2E/DX2 ! ! D18 D(13,1,6,17) 60.5795 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 60.1372 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 179.8855 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -59.5746 estimate D2E/DX2 ! ! D22 D(6,1,9,10) 179.9847 estimate D2E/DX2 ! ! D23 D(6,1,9,11) -60.267 estimate D2E/DX2 ! ! D24 D(6,1,9,12) 60.2729 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.1247 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.6236 estimate D2E/DX2 ! ! D27 D(13,1,9,12) -179.8365 estimate D2E/DX2 ! ! D28 D(2,1,13,14) -179.3949 estimate D2E/DX2 ! ! D29 D(2,1,13,15) -59.6971 estimate D2E/DX2 ! ! D30 D(2,1,13,16) 60.252 estimate D2E/DX2 ! ! D31 D(6,1,13,14) 59.3292 estimate D2E/DX2 ! ! D32 D(6,1,13,15) 179.0269 estimate D2E/DX2 ! ! D33 D(6,1,13,16) -61.024 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -59.2345 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 60.4632 estimate D2E/DX2 ! ! D36 D(9,1,13,16) -179.5876 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 7 0 -3.687631 -2.946359 -0.007275 2 6 0 -5.201372 -2.943843 0.015386 3 1 0 -5.551657 -1.911220 0.007890 4 1 0 -5.570370 -3.474723 -0.861746 5 1 0 -5.530305 -3.444765 0.925550 6 6 0 -3.180711 -2.230242 -1.256322 7 1 0 -3.538567 -1.197623 -1.217074 8 1 0 -2.087869 -2.224905 -1.217832 9 6 0 -3.164097 -2.203455 1.200539 10 1 0 -3.521629 -2.708034 2.097761 11 1 0 -2.073936 -2.210959 1.178862 12 1 0 -3.536209 -1.178745 1.176859 13 6 0 -3.180510 -4.372562 0.016827 14 1 0 -2.090163 -4.358823 0.011062 15 1 0 -3.544335 -4.849714 0.926510 16 1 0 -3.556546 -4.898031 -0.860594 17 6 0 -3.642868 -2.881946 -2.478225 18 7 0 -4.021165 -3.415508 -3.435778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513913 0.000000 3 H 2.132214 1.090443 0.000000 4 H 2.134009 1.089658 1.789178 0.000000 5 H 2.124622 1.089733 1.787265 1.787996 0.000000 6 C 1.526404 2.491895 2.705807 2.723030 3.428735 7 H 2.131645 2.707981 2.462172 3.072404 3.688835 8 H 2.131943 3.425142 3.687631 3.717076 4.234679 9 C 1.511558 2.470476 2.684819 3.414570 2.686151 10 H 2.124978 2.685783 3.020511 3.680195 2.439596 11 H 2.133482 3.416380 3.681788 4.241018 3.678713 12 H 2.132970 2.690234 2.442343 3.683101 3.028931 13 C 1.513872 2.474899 3.417693 2.699896 2.684794 14 H 2.132439 3.417866 4.239423 3.695303 3.675101 15 H 2.124911 2.684821 3.675316 3.032042 2.432686 16 H 2.134095 2.700304 3.695372 2.466028 3.032823 17 C 2.472195 2.941235 3.281242 2.584502 3.932540 18 N 3.476489 3.677756 4.057602 3.004860 4.615143 6 7 8 9 10 6 C 0.000000 7 H 1.093574 0.000000 8 H 1.093533 1.777592 0.000000 9 C 2.457063 2.645142 2.647120 0.000000 10 H 3.405053 3.642768 3.644481 1.089696 0.000000 11 H 2.674966 2.985382 2.396775 1.090402 1.785294 12 H 2.674396 2.394009 2.987756 1.090440 1.785216 13 C 2.492076 3.425048 2.707522 2.471127 2.686504 14 H 2.706735 3.687733 2.462477 2.685852 3.021343 15 H 3.429083 4.234708 3.689054 2.687445 2.441135 16 H 2.723041 3.717583 3.070869 3.415117 3.680920 17 C 1.459916 2.106733 2.106731 3.771323 4.580894 18 N 2.619398 3.174045 3.174028 4.868169 5.600903 11 12 13 14 15 11 H 0.000000 12 H 1.789892 0.000000 13 C 2.692092 3.416528 0.000000 14 H 2.444860 3.682802 1.090449 0.000000 15 H 3.031300 3.679505 1.089755 1.787074 0.000000 16 H 3.684816 4.240839 1.089674 1.789080 1.787799 17 C 4.035599 4.033845 2.942957 3.284602 3.933706 18 N 5.151460 5.149244 3.680100 4.061935 4.616695 16 17 18 16 H 0.000000 17 C 2.586268 0.000000 18 N 3.007543 1.159614 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765439 1.7563582 1.7395898 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046012943 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 off. 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 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393760842 A.U. after 15 cycles NFock= 15 Conv=0.50D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51515 -10.47140 -10.42987 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40307 -1.21470 -1.07875 -0.97238 Alpha occ. eigenvalues -- -0.94007 -0.93740 -0.83532 -0.74401 -0.72366 Alpha occ. eigenvalues -- -0.71781 -0.66919 -0.65222 -0.61724 -0.60856 Alpha occ. eigenvalues -- -0.60037 -0.59332 -0.59178 -0.59115 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18184 -0.14118 -0.12382 -0.08298 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04147 -0.03696 -0.03557 Alpha virt. eigenvalues -- -0.02096 -0.02026 -0.01671 0.00408 0.01294 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03896 0.17190 0.27896 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34990 0.36064 Alpha virt. eigenvalues -- 0.39363 0.41885 0.44263 0.47142 0.49047 Alpha virt. eigenvalues -- 0.51999 0.52641 0.54752 0.57855 0.58820 Alpha virt. eigenvalues -- 0.60941 0.61911 0.63646 0.64203 0.66895 Alpha virt. eigenvalues -- 0.68199 0.68242 0.69547 0.71478 0.72654 Alpha virt. eigenvalues -- 0.73283 0.74514 0.77622 0.77822 0.80149 Alpha virt. eigenvalues -- 0.81857 0.82386 0.99770 1.02747 1.09791 Alpha virt. eigenvalues -- 1.24657 1.25275 1.26106 1.26321 1.29066 Alpha virt. eigenvalues -- 1.30688 1.34488 1.37102 1.45175 1.52360 Alpha virt. eigenvalues -- 1.55026 1.60009 1.60940 1.61389 1.63375 Alpha virt. eigenvalues -- 1.65763 1.66704 1.68708 1.68959 1.76400 Alpha virt. eigenvalues -- 1.77185 1.81551 1.82007 1.82643 1.83822 Alpha virt. eigenvalues -- 1.86019 1.86798 1.89064 1.89083 1.90511 Alpha virt. eigenvalues -- 1.90874 1.92021 1.94656 1.97166 2.07530 Alpha virt. eigenvalues -- 2.10274 2.11233 2.16824 2.20423 2.21353 Alpha virt. eigenvalues -- 2.31454 2.38781 2.40797 2.43289 2.43642 Alpha virt. eigenvalues -- 2.45522 2.46545 2.47906 2.49417 2.53352 Alpha virt. eigenvalues -- 2.61615 2.65553 2.67035 2.67446 2.71156 Alpha virt. eigenvalues -- 2.71241 2.73171 2.76833 2.80019 2.94404 Alpha virt. eigenvalues -- 2.99813 3.03123 3.03359 3.15004 3.19413 Alpha virt. eigenvalues -- 3.20220 3.21975 3.22342 3.23270 3.29888 Alpha virt. eigenvalues -- 3.31088 3.90476 3.97322 4.09730 4.30692 Alpha virt. eigenvalues -- 4.32286 4.33550 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853400 0.229770 -0.029780 -0.028000 -0.028160 0.221232 2 C 0.229770 4.953249 0.388610 0.387882 0.389949 -0.042364 3 H -0.029780 0.388610 0.497762 -0.021626 -0.022757 -0.001295 4 H -0.028000 0.387882 -0.021626 0.469175 -0.020525 -0.006139 5 H -0.028160 0.389949 -0.022757 -0.020525 0.490789 0.003880 6 C 0.221232 -0.042364 -0.001295 -0.006139 0.003880 5.056520 7 H -0.031047 -0.002927 0.003122 -0.000255 -0.000047 0.386266 8 H -0.031011 0.003579 0.000016 0.000103 -0.000144 0.386214 9 C 0.234963 -0.043544 -0.002732 0.003518 -0.002944 -0.045903 10 H -0.028043 -0.003015 -0.000379 -0.000007 0.002969 0.003616 11 H -0.028717 0.003738 0.000011 -0.000174 0.000032 -0.003085 12 H -0.028750 -0.002941 0.003114 0.000026 -0.000406 -0.003117 13 C 0.229789 -0.044239 0.003665 -0.002681 -0.003283 -0.042344 14 H -0.029750 0.003664 -0.000188 0.000029 0.000030 -0.001317 15 H -0.028132 -0.003281 0.000030 -0.000364 0.003273 0.003876 16 H -0.027989 -0.002692 0.000029 0.002667 -0.000364 -0.006117 17 C -0.037522 -0.005729 -0.001214 0.009695 0.000178 0.258813 18 N -0.001096 -0.001588 -0.000020 0.002233 0.000025 -0.080172 7 8 9 10 11 12 1 N -0.031047 -0.031011 0.234963 -0.028043 -0.028717 -0.028750 2 C -0.002927 0.003579 -0.043544 -0.003015 0.003738 -0.002941 3 H 0.003122 0.000016 -0.002732 -0.000379 0.000011 0.003114 4 H -0.000255 0.000103 0.003518 -0.000007 -0.000174 0.000026 5 H -0.000047 -0.000144 -0.002944 0.002969 0.000032 -0.000406 6 C 0.386266 0.386214 -0.045903 0.003616 -0.003085 -0.003117 7 H 0.471725 -0.020929 -0.002248 -0.000017 -0.000473 0.003467 8 H -0.020929 0.471629 -0.002250 -0.000018 0.003448 -0.000469 9 C -0.002248 -0.002250 4.926339 0.391930 0.389348 0.389358 10 H -0.000017 -0.000018 0.391930 0.488250 -0.022235 -0.022245 11 H -0.000473 0.003448 0.389348 -0.022235 0.495920 -0.023102 12 H 0.003467 -0.000469 0.389358 -0.022245 -0.023102 0.496039 13 C 0.003580 -0.002917 -0.043470 -0.003003 -0.002927 0.003738 14 H 0.000016 0.003124 -0.002721 -0.000378 0.003102 0.000011 15 H -0.000144 -0.000046 -0.002940 0.002963 -0.000403 0.000032 16 H 0.000103 -0.000258 0.003515 -0.000007 0.000025 -0.000174 17 C -0.029286 -0.029228 0.004183 -0.000216 0.000127 0.000125 18 N -0.000376 -0.000372 -0.000043 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 N 0.229789 -0.029750 -0.028132 -0.027989 -0.037522 -0.001096 2 C -0.044239 0.003664 -0.003281 -0.002692 -0.005729 -0.001588 3 H 0.003665 -0.000188 0.000030 0.000029 -0.001214 -0.000020 4 H -0.002681 0.000029 -0.000364 0.002667 0.009695 0.002233 5 H -0.003283 0.000030 0.003273 -0.000364 0.000178 0.000025 6 C -0.042344 -0.001317 0.003876 -0.006117 0.258813 -0.080172 7 H 0.003580 0.000016 -0.000144 0.000103 -0.029286 -0.000376 8 H -0.002917 0.003124 -0.000046 -0.000258 -0.029228 -0.000372 9 C -0.043470 -0.002721 -0.002940 0.003515 0.004183 -0.000043 10 H -0.003003 -0.000378 0.002963 -0.000007 -0.000216 0.000000 11 H -0.002927 0.003102 -0.000403 0.000025 0.000127 0.000001 12 H 0.003738 0.000011 0.000032 -0.000174 0.000125 0.000001 13 C 4.953098 0.388592 0.389957 0.387894 -0.005715 -0.001573 14 H 0.388592 0.497747 -0.022765 -0.021634 -0.001198 -0.000019 15 H 0.389957 -0.022765 0.490750 -0.020546 0.000175 0.000025 16 H 0.387894 -0.021634 -0.020546 0.469238 0.009665 0.002218 17 C -0.005715 -0.001198 0.000175 0.009665 4.680671 0.792347 18 N -0.001573 -0.000019 0.000025 0.002218 0.792347 6.682863 Mulliken charges: 1 1 N -0.411158 2 C -0.208122 3 H 0.183632 4 H 0.204444 5 H 0.187506 6 C -0.088563 7 H 0.219468 8 H 0.219530 9 C -0.194360 10 H 0.189836 11 H 0.185362 12 H 0.185293 13 C -0.208163 14 H 0.183654 15 H 0.187541 16 H 0.204426 17 C 0.354128 18 N -0.394453 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411158 2 C 0.367460 6 C 0.350435 9 C 0.366130 13 C 0.367458 17 C 0.354128 18 N -0.394453 Electronic spatial extent (au): = 5310.4815 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -16.9109 Y= -13.0200 Z= 2.2876 Tot= 21.4647 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.8564 YY= 0.5562 ZZ= -45.6018 XY= 45.7540 XZ= -10.7089 YZ= -9.9424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.5862 YY= 7.2859 ZZ= -38.8721 XY= 45.7540 XZ= -10.7089 YZ= -9.9424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 178.0693 YYY= 218.0693 ZZZ= 131.8050 XYY= 7.0253 XXY= -55.9553 XXZ= 77.4068 XZZ= 177.5928 YZZ= 147.6291 YYZ= 68.7150 XYZ= 44.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2328.2157 YYYY= -1813.0239 ZZZZ= -892.8294 XXXY= -608.6186 XXXZ= -553.4660 YYYX= -853.4057 YYYZ= -434.3565 ZZZX= -529.0210 ZZZY= -448.7882 XXYY= -439.4358 XXZZ= -846.5391 YYZZ= -630.7292 XXYZ= -285.5921 YYXZ= -283.6808 ZZXY= -571.9260 N-N= 3.159046012943D+02 E-N=-1.330068000960D+03 KE= 3.033942888762D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ Optimisation Storage needed: 77950 in NPA, 103219 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50010 2 N 1 S Val( 2S) 1.25952 -0.83728 3 N 1 S Ryd( 3S) 0.00071 1.53830 4 N 1 S Ryd( 4S) 0.00001 3.83145 5 N 1 px Val( 2p) 1.35166 -0.51526 6 N 1 px Ryd( 3p) 0.00042 0.81929 7 N 1 py Val( 2p) 1.34778 -0.51518 8 N 1 py Ryd( 3p) 0.00044 0.81266 9 N 1 pz Val( 2p) 1.32417 -0.51401 10 N 1 pz Ryd( 3p) 0.00030 0.75995 11 N 1 dxy Ryd( 3d) 0.00085 1.84135 12 N 1 dxz Ryd( 3d) 0.00082 1.83996 13 N 1 dyz Ryd( 3d) 0.00095 1.97884 14 N 1 dx2y2 Ryd( 3d) 0.00100 2.08350 15 N 1 dz2 Ryd( 3d) 0.00091 2.00482 16 C 2 S Cor( 1S) 1.99946 -10.30174 17 C 2 S Val( 2S) 1.11899 -0.48846 18 C 2 S Ryd( 3S) 0.00134 1.10056 19 C 2 S Ryd( 4S) 0.00001 4.12374 20 C 2 px Val( 2p) 0.76785 -0.27222 21 C 2 px Ryd( 3p) 0.00351 0.39315 22 C 2 py Val( 2p) 1.29095 -0.31203 23 C 2 py Ryd( 3p) 0.00311 0.51854 24 C 2 pz Val( 2p) 1.29652 -0.31298 25 C 2 pz Ryd( 3p) 0.00298 0.52078 26 C 2 dxy Ryd( 3d) 0.00037 1.99228 27 C 2 dxz Ryd( 3d) 0.00036 1.98666 28 C 2 dyz Ryd( 3d) 0.00070 2.18490 29 C 2 dx2y2 Ryd( 3d) 0.00136 2.13431 30 C 2 dz2 Ryd( 3d) 0.00093 2.16953 31 H 3 S Val( 1S) 0.72955 -0.10259 32 H 3 S Ryd( 2S) 0.00050 0.46729 33 H 3 px Ryd( 2p) 0.00013 2.16610 34 H 3 py Ryd( 2p) 0.00032 2.74800 35 H 3 pz Ryd( 2p) 0.00006 2.16326 36 H 4 S Val( 1S) 0.71682 -0.09016 37 H 4 S Ryd( 2S) 0.00062 0.50412 38 H 4 px Ryd( 2p) 0.00013 2.19102 39 H 4 py Ryd( 2p) 0.00013 2.32614 40 H 4 pz Ryd( 2p) 0.00026 2.59545 41 H 5 S Val( 1S) 0.72528 -0.09953 42 H 5 S Ryd( 2S) 0.00048 0.46686 43 H 5 px Ryd( 2p) 0.00012 2.15605 44 H 5 py Ryd( 2p) 0.00012 2.30098 45 H 5 pz Ryd( 2p) 0.00026 2.62269 46 C 6 S Cor( 1S) 1.99915 -10.34207 47 C 6 S Val( 2S) 1.05528 -0.47726 48 C 6 S Ryd( 3S) 0.00201 1.23120 49 C 6 S Ryd( 4S) 0.00004 4.18102 50 C 6 px Val( 2p) 1.24072 -0.34100 51 C 6 px Ryd( 3p) 0.00350 0.61625 52 C 6 py Val( 2p) 1.16253 -0.33387 53 C 6 py Ryd( 3p) 0.00269 0.53699 54 C 6 pz Val( 2p) 0.88404 -0.30717 55 C 6 pz Ryd( 3p) 0.00328 0.46792 56 C 6 dxy Ryd( 3d) 0.00058 1.93739 57 C 6 dxz Ryd( 3d) 0.00071 1.90834 58 C 6 dyz Ryd( 3d) 0.00105 2.00767 59 C 6 dx2y2 Ryd( 3d) 0.00096 2.26099 60 C 6 dz2 Ryd( 3d) 0.00107 2.13330 61 H 7 S Val( 1S) 0.68977 -0.10793 62 H 7 S Ryd( 2S) 0.00091 0.44792 63 H 7 px Ryd( 2p) 0.00008 2.25407 64 H 7 py Ryd( 2p) 0.00037 2.72856 65 H 7 pz Ryd( 2p) 0.00006 2.14773 66 H 8 S Val( 1S) 0.68973 -0.10783 67 H 8 S Ryd( 2S) 0.00091 0.44775 68 H 8 px Ryd( 2p) 0.00040 2.79487 69 H 8 py Ryd( 2p) 0.00006 2.18785 70 H 8 pz Ryd( 2p) 0.00006 2.14818 71 C 9 S Cor( 1S) 1.99946 -10.30720 72 C 9 S Val( 2S) 1.11684 -0.49285 73 C 9 S Ryd( 3S) 0.00127 1.11983 74 C 9 S Ryd( 4S) 0.00001 4.12127 75 C 9 px Val( 2p) 1.22799 -0.31225 76 C 9 px Ryd( 3p) 0.00311 0.49821 77 C 9 py Val( 2p) 1.16616 -0.30770 78 C 9 py Ryd( 3p) 0.00319 0.48249 79 C 9 pz Val( 2p) 0.96020 -0.29233 80 C 9 pz Ryd( 3p) 0.00337 0.44487 81 C 9 dxy Ryd( 3d) 0.00050 1.99786 82 C 9 dxz Ryd( 3d) 0.00056 1.96031 83 C 9 dyz Ryd( 3d) 0.00095 2.07212 84 C 9 dx2y2 Ryd( 3d) 0.00089 2.28122 85 C 9 dz2 Ryd( 3d) 0.00084 2.14923 86 H 10 S Val( 1S) 0.72217 -0.10113 87 H 10 S Ryd( 2S) 0.00046 0.46219 88 H 10 px Ryd( 2p) 0.00008 2.21792 89 H 10 py Ryd( 2p) 0.00010 2.27549 90 H 10 pz Ryd( 2p) 0.00033 2.58519 91 H 11 S Val( 1S) 0.72820 -0.10599 92 H 11 S Ryd( 2S) 0.00051 0.46541 93 H 11 px Ryd( 2p) 0.00040 2.81885 94 H 11 py Ryd( 2p) 0.00005 2.13894 95 H 11 pz Ryd( 2p) 0.00006 2.10644 96 H 12 S Val( 1S) 0.72827 -0.10612 97 H 12 S Ryd( 2S) 0.00051 0.46569 98 H 12 px Ryd( 2p) 0.00008 2.21854 99 H 12 py Ryd( 2p) 0.00037 2.73921 100 H 12 pz Ryd( 2p) 0.00006 2.10632 101 C 13 S Cor( 1S) 1.99946 -10.30176 102 C 13 S Val( 2S) 1.11894 -0.48845 103 C 13 S Ryd( 3S) 0.00134 1.10024 104 C 13 S Ryd( 4S) 0.00001 4.12383 105 C 13 px Val( 2p) 1.23029 -0.30739 106 C 13 px Ryd( 3p) 0.00314 0.50225 107 C 13 py Val( 2p) 0.82867 -0.27685 108 C 13 py Ryd( 3p) 0.00349 0.40925 109 C 13 pz Val( 2p) 1.29650 -0.31299 110 C 13 pz Ryd( 3p) 0.00298 0.52056 111 C 13 dxy Ryd( 3d) 0.00059 1.93950 112 C 13 dxz Ryd( 3d) 0.00045 2.02124 113 C 13 dyz Ryd( 3d) 0.00060 2.15035 114 C 13 dx2y2 Ryd( 3d) 0.00114 2.18721 115 C 13 dz2 Ryd( 3d) 0.00093 2.16912 116 H 14 S Val( 1S) 0.72952 -0.10255 117 H 14 S Ryd( 2S) 0.00050 0.46720 118 H 14 px Ryd( 2p) 0.00039 2.82225 119 H 14 py Ryd( 2p) 0.00006 2.09192 120 H 14 pz Ryd( 2p) 0.00006 2.16314 121 H 15 S Val( 1S) 0.72525 -0.09953 122 H 15 S Ryd( 2S) 0.00048 0.46681 123 H 15 px Ryd( 2p) 0.00008 2.21998 124 H 15 py Ryd( 2p) 0.00016 2.23753 125 H 15 pz Ryd( 2p) 0.00026 2.62216 126 H 16 S Val( 1S) 0.71684 -0.09020 127 H 16 S Ryd( 2S) 0.00062 0.50395 128 H 16 px Ryd( 2p) 0.00008 2.23087 129 H 16 py Ryd( 2p) 0.00018 2.28603 130 H 16 pz Ryd( 2p) 0.00026 2.59561 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83804 -0.32312 133 C 17 S Ryd( 3S) 0.00738 0.93436 134 C 17 S Ryd( 4S) 0.00029 3.48937 135 C 17 px Val( 2p) 0.96016 -0.26052 136 C 17 px Ryd( 3p) 0.00390 0.49312 137 C 17 py Val( 2p) 0.96940 -0.24461 138 C 17 py Ryd( 3p) 0.00544 0.51703 139 C 17 pz Val( 2p) 0.99112 -0.17086 140 C 17 pz Ryd( 3p) 0.01412 0.55899 141 C 17 dxy Ryd( 3d) 0.00020 1.83944 142 C 17 dxz Ryd( 3d) 0.00046 2.21863 143 C 17 dyz Ryd( 3d) 0.00046 2.41156 144 C 17 dx2y2 Ryd( 3d) 0.00035 1.80784 145 C 17 dz2 Ryd( 3d) 0.00059 2.39357 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59682 -0.75083 148 N 18 S Ryd( 3S) 0.00415 1.73391 149 N 18 S Ryd( 4S) 0.00000 3.91900 150 N 18 px Val( 2p) 1.09455 -0.30828 151 N 18 px Ryd( 3p) 0.00054 0.65048 152 N 18 py Val( 2p) 1.12941 -0.31172 153 N 18 py Ryd( 3p) 0.00085 0.64954 154 N 18 pz Val( 2p) 1.34507 -0.32773 155 N 18 pz Ryd( 3p) 0.00132 0.64374 156 N 18 dxy Ryd( 3d) 0.00122 1.66784 157 N 18 dxz Ryd( 3d) 0.00341 1.82759 158 N 18 dyz Ryd( 3d) 0.00376 1.97655 159 N 18 dx2y2 Ryd( 3d) 0.00126 1.63334 160 N 18 dz2 Ryd( 3d) 0.00423 1.88597 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28903 1.99950 5.28313 0.00641 7.28903 C 2 -0.48845 1.99946 4.47431 0.01468 6.48845 H 3 0.26944 0.00000 0.72955 0.00101 0.73056 H 4 0.28205 0.00000 0.71682 0.00113 0.71795 H 5 0.27374 0.00000 0.72528 0.00098 0.72626 C 6 -0.35761 1.99915 4.34257 0.01589 6.35761 H 7 0.30880 0.00000 0.68977 0.00143 0.69120 H 8 0.30884 0.00000 0.68973 0.00143 0.69116 C 9 -0.48534 1.99946 4.47119 0.01469 6.48534 H 10 0.27687 0.00000 0.72217 0.00096 0.72313 H 11 0.27078 0.00000 0.72820 0.00101 0.72922 H 12 0.27071 0.00000 0.72827 0.00102 0.72929 C 13 -0.48854 1.99946 4.47440 0.01468 6.48854 H 14 0.26947 0.00000 0.72952 0.00101 0.73053 H 15 0.27377 0.00000 0.72525 0.00098 0.72623 H 16 0.28203 0.00000 0.71684 0.00113 0.71797 C 17 0.20870 1.99940 3.75871 0.03319 5.79130 N 18 -0.18624 1.99966 5.16584 0.02074 7.18624 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.72) H 5 1S( 0.73) C 6 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 7 1S( 0.69) H 8 1S( 0.69) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.72) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68734 0.31266 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68734 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23956 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31266 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98447) BD ( 1) N 1 - C 2 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 -0.0028 0.0011 -0.0079 -0.0012 0.0006 -0.0001 0.0001 -0.0152 0.0086 ( 33.12%) 0.5755* C 2 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.8912 -0.0394 -0.0012 0.0011 0.0176 -0.0011 -0.0002 0.0015 0.0002 -0.0357 0.0204 2. (1.97746) BD ( 1) N 1 - C 6 ( 64.52%) 0.8033* N 1 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.2805 0.0023 0.3961 0.0032 -0.7234 0.0017 0.0049 -0.0090 -0.0127 -0.0017 0.0103 ( 35.48%) 0.5956* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.3075 -0.0083 -0.4346 -0.0117 0.7114 0.0268 0.0130 -0.0181 -0.0256 -0.0046 0.0155 3. (1.98350) BD ( 1) N 1 - C 9 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.3003 -0.0023 0.4257 -0.0033 0.6900 0.0018 0.0061 0.0086 0.0121 -0.0022 0.0076 ( 33.36%) 0.5776* C 9 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3058 -0.0147 -0.4343 -0.0209 -0.7135 -0.0285 0.0121 0.0193 0.0274 -0.0043 0.0191 4. (1.98448) BD ( 1) N 1 - C 13 ( 66.88%) 0.8178* N 1 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.2908 0.0011 0.8133 0.0002 -0.0088 -0.0012 0.0100 0.0002 -0.0001 0.0114 0.0086 ( 33.12%) 0.5755* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2959 0.0142 -0.8406 -0.0368 0.0183 -0.0011 0.0223 -0.0003 0.0015 0.0278 0.0204 5. (1.99101) BD ( 1) C 2 - H 3 ( 63.48%) 0.7967* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2584 -0.0241 0.8174 -0.0137 -0.0062 0.0010 -0.0077 -0.0001 -0.0003 -0.0186 -0.0112 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 -0.0201 0.0000 6. (1.98996) BD ( 1) C 2 - H 4 ( 64.14%) 0.8009* C 2 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2728 -0.0226 -0.4179 0.0073 -0.6932 0.0144 0.0043 0.0070 0.0162 -0.0043 0.0126 ( 35.86%) 0.5989* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0115 0.0106 0.0175 7. (1.98975) BD ( 1) C 2 - H 5 ( 63.66%) 0.7979* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 -0.2431 -0.0224 -0.3954 0.0064 0.7198 -0.0126 0.0033 -0.0060 -0.0160 -0.0042 0.0142 ( 36.34%) 0.6028* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0109 0.0099 -0.0179 8. (1.97039) BD ( 1) C 6 - H 7 ( 65.39%) 0.8087* C 6 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2954 0.0221 0.8056 -0.0022 0.0386 -0.0153 -0.0142 0.0009 0.0013 -0.0122 -0.0102 ( 34.61%) 0.5883* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 -0.0228 0.0011 9. (1.97040) BD ( 1) C 6 - H 8 ( 65.40%) 0.8087* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 0.8580 -0.0094 -0.0112 0.0201 0.0381 -0.0153 -0.0034 0.0009 0.0013 0.0184 -0.0102 ( 34.60%) 0.5882* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 -0.0020 0.0011 10. (1.98886) BD ( 1) C 6 - C 17 ( 51.35%) 0.7166* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.2837 -0.0066 0.4001 -0.0093 0.6989 0.0124 -0.0078 -0.0130 -0.0183 0.0027 -0.0109 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2170 -0.0045 -0.3060 -0.0063 -0.5817 0.0138 -0.0042 -0.0081 -0.0114 0.0015 -0.0134 11. (1.98974) BD ( 1) C 9 - H 10 ( 63.82%) 0.7988* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2884 0.0146 -0.4071 0.0206 0.6963 0.0082 0.0078 -0.0114 -0.0160 -0.0028 0.0075 ( 36.18%) 0.6015* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0079 -0.0210 12. (1.99104) BD ( 1) C 9 - H 11 ( 63.56%) 0.7972* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0037 -0.0004 0.8559 -0.0053 -0.0131 0.0128 -0.0341 0.0241 -0.0026 -0.0051 -0.0001 0.0193 -0.0110 ( 36.44%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0017 -0.0035 13. (1.99102) BD ( 1) C 9 - H 12 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5144 0.0037 -0.0004 -0.2988 0.0138 0.8022 -0.0006 -0.0355 0.0241 -0.0142 0.0016 -0.0049 -0.0133 -0.0110 ( 36.45%) 0.6037* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0061 -0.0221 -0.0034 14. (1.99102) BD ( 1) C 13 - H 14 ( 63.48%) 0.7967* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.8568 -0.0049 0.0288 -0.0272 -0.0049 0.0010 0.0057 -0.0002 -0.0002 0.0193 -0.0112 ( 36.52%) 0.6043* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0042 0.0000 15. (1.98975) BD ( 1) C 13 - H 15 ( 63.66%) 0.7979* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2928 0.0136 -0.3609 -0.0190 0.7195 -0.0125 0.0052 -0.0131 -0.0110 0.0012 0.0142 ( 36.34%) 0.6028* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0136 -0.0179 16. (1.98996) BD ( 1) C 13 - H 16 ( 64.14%) 0.8008* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5186 0.0041 -0.0004 -0.3020 0.0144 -0.3969 -0.0189 -0.6936 0.0144 0.0060 0.0129 0.0121 0.0007 0.0126 ( 35.86%) 0.5989* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0143 0.0175 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2427 -0.0193 -0.3424 -0.0273 -0.5831 -0.0556 0.0050 0.0073 0.0103 -0.0017 0.0076 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2313 0.0030 0.3262 0.0042 0.6205 0.0063 0.0149 0.0275 0.0387 -0.0052 0.0332 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8158 -0.0130 -0.5776 0.0092 -0.0004 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8144 0.0117 -0.5766 -0.0083 -0.0005 0.0000 0.0114 0.0438 -0.0310 0.0325 0.0000 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 0.4769 -0.0114 0.6740 -0.0161 -0.5626 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4798 0.0078 0.6780 0.0110 -0.5528 -0.0075 0.0272 0.0147 0.0208 -0.0096 -0.0506 20. (1.99949) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99945) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2205 0.0100 -0.3110 0.0141 -0.5515 0.0213 -0.0061 -0.0120 -0.0169 0.0021 -0.0137 28. (0.00075) RY*( 1) N 1 s( 71.77%)p 0.10( 6.98%)d 0.30( 21.25%) 0.0000 0.0011 0.8471 -0.0029 0.0005 0.1162 0.0000 0.1194 -0.0045 0.2051 0.3011 0.0712 0.1727 -0.0857 -0.2821 29. (0.00075) RY*( 2) N 1 s( 0.20%)p99.99( 23.71%)d99.99( 76.09%) 0.0000 0.0001 0.0446 -0.0002 -0.0057 -0.3927 0.0040 0.2877 -0.0002 0.0105 -0.0931 0.6642 -0.4572 -0.3191 -0.0131 30. (0.00068) RY*( 3) N 1 s( 14.63%)p 0.02( 0.24%)d 5.82( 85.13%) 0.0000 0.0008 0.3818 0.0224 0.0042 -0.0211 0.0058 -0.0308 -0.0016 -0.0306 -0.8503 0.0580 0.0757 0.3041 0.1636 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 0.0000 0.0000 0.0043 0.0000 -0.0133 -0.2614 0.0094 0.1795 -0.0001 -0.0019 -0.2671 -0.4213 0.3023 -0.7476 0.0004 32. (0.00061) RY*( 5) N 1 s( 5.13%)p 7.60( 39.01%)d10.88( 55.86%) 0.0000 0.0008 0.2236 -0.0363 -0.0079 -0.3056 -0.0114 -0.4342 -0.0085 -0.3286 0.2584 0.1779 0.2515 -0.0859 0.6241 33. (0.00057) RY*( 6) N 1 s( 6.23%)p 0.43( 2.68%)d14.62( 91.09%) 0.0000 0.0000 0.2488 0.0209 -0.0053 0.0774 -0.0074 0.1126 0.0196 0.0875 0.0843 -0.4853 -0.6826 -0.0312 0.4487 34. (0.00040) RY*( 7) N 1 s( 1.69%)p31.71( 53.52%)d26.53( 44.79%) 0.0000 0.0003 0.1167 -0.0571 0.0061 -0.4003 0.0086 -0.5689 0.0033 -0.2263 -0.0511 -0.2273 -0.3255 0.0191 -0.5360 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.20%)d 0.51( 33.80%) 0.0000 -0.0001 0.0003 0.0001 -0.0075 0.6624 0.0052 -0.4723 0.0000 0.0075 -0.1692 0.2302 -0.1622 -0.4797 0.0033 36. (0.00021) RY*( 9) N 1 s( 0.91%)p99.99( 97.25%)d 2.02( 1.84%) 0.0000 0.0032 0.0949 0.0098 0.0010 0.2524 0.0016 0.3452 0.0033 -0.8886 0.0222 -0.0306 -0.0476 -0.0125 -0.1206 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00309) RY*( 1) C 2 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0017 0.0011 -0.0284 -0.0206 -0.9534 -0.0010 -0.0203 -0.2863 -0.0178 -0.0032 -0.0383 -0.0706 39. (0.00283) RY*( 2) C 2 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 -0.0015 0.0066 -0.0035 -0.0007 0.0205 -0.0001 -0.0236 0.0229 0.9532 -0.0067 0.2863 0.0873 0.0045 -0.0122 40. (0.00149) RY*( 3) C 2 s( 59.58%)p 0.65( 38.82%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0034 0.0464 -0.6202 0.0002 0.0334 -0.0001 0.0175 0.0193 -0.0290 -0.0108 0.1124 -0.0448 41. (0.00029) RY*( 4) C 2 s( 37.63%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0168 0.5870 0.1775 -0.0354 0.7651 0.0005 -0.0076 0.0011 -0.0156 0.0122 -0.0225 0.0025 0.1545 -0.1106 42. (0.00001) RY*( 5) C 2 s( 0.64%)p12.89( 8.26%)d99.99( 91.10%) 43. (0.00002) RY*( 6) C 2 s( 1.14%)p 7.62( 8.68%)d79.13( 90.18%) 44. (0.00002) RY*( 7) C 2 s( 4.42%)p 0.11( 0.48%)d21.52( 95.10%) 45. (0.00001) RY*( 8) C 2 s( 0.02%)p19.60( 0.30%)d99.99( 99.69%) 46. (0.00002) RY*( 9) C 2 s( 2.79%)p 0.24( 0.68%)d34.60( 96.53%) 47. (0.00000) RY*(10) C 2 s( 93.68%)p 0.03( 2.37%)d 0.04( 3.95%) 48. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0268 0.0323 -0.0028 49. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 50. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 52. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0332 -0.0183 0.0166 53. (0.00005) RY*( 2) H 4 s( 0.01%)p99.99( 99.99%) 54. (0.00006) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 55. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 56. (0.00048) RY*( 1) H 5 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0263 -0.0172 0.0312 57. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 59. (0.00000) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 60. (0.00384) RY*( 1) C 6 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0002 0.0000 -0.0265 -0.7784 0.0187 0.5508 0.0000 -0.0005 0.0915 -0.0971 0.0686 0.2592 -0.0002 61. (0.00324) RY*( 2) C 6 s( 0.73%)p99.99( 88.44%)d14.90( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0103 -0.3012 -0.0147 -0.4265 0.0094 -0.7819 0.0791 -0.0532 -0.0753 -0.0279 -0.3046 62. (0.00182) RY*( 3) C 6 s( 87.81%)p 0.12( 10.33%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 -0.0157 0.1789 -0.0222 0.2525 0.0174 -0.0810 0.0848 0.0430 0.0605 -0.0299 -0.0706 63. (0.00063) RY*( 4) C 6 s( 1.70%)p30.64( 51.98%)d27.31( 46.32%) 0.0000 0.0128 0.1262 -0.0294 0.0011 -0.2831 0.0016 -0.4000 -0.0068 0.5288 0.1039 0.2084 0.2950 -0.0363 -0.5663 64. (0.00038) RY*( 5) C 6 s( 1.10%)p 4.73( 5.19%)d85.38( 93.71%) 0.0000 0.0033 0.1047 -0.0019 0.0122 -0.1351 0.0010 -0.1488 -0.0140 0.1059 -0.1480 -0.7929 0.3015 -0.4125 0.1597 65. (0.00037) RY*( 6) C 6 s( 7.16%)p 4.68( 33.50%)d 8.29( 59.34%) 0.0000 0.0084 0.2674 -0.0050 0.0087 -0.2867 0.0186 -0.4213 -0.0358 0.2713 0.0494 -0.0518 -0.6292 0.1644 0.4066 66. (0.00004) RY*( 7) C 6 s( 0.67%)p15.44( 10.30%)d99.99( 89.04%) 67. (0.00003) RY*( 8) C 6 s( 97.32%)p 0.00( 0.17%)d 0.03( 2.51%) 68. (0.00001) RY*( 9) C 6 s( 0.32%)p25.55( 8.14%)d99.99( 91.54%) 69. (0.00001) RY*(10) C 6 s( 3.17%)p 0.39( 1.24%)d30.17( 95.59%) 70. (0.00094) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0790 0.0096 -0.1180 71. (0.00005) RY*( 2) H 7 s( 0.51%)p99.99( 99.49%) 72. (0.00005) RY*( 3) H 7 s( 1.28%)p77.07( 98.72%) 73. (0.00001) RY*( 4) H 7 s( 0.29%)p99.99( 99.71%) 74. (0.00094) RY*( 1) H 8 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0353 -0.0713 -0.1180 75. (0.00005) RY*( 2) H 8 s( 0.59%)p99.99( 99.41%) 76. (0.00005) RY*( 3) H 8 s( 1.20%)p82.18( 98.80%) 77. (0.00001) RY*( 4) H 8 s( 0.29%)p99.99( 99.71%) 78. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0057 -0.0008 0.0103 0.4511 0.0139 0.6104 -0.0157 -0.5783 -0.0650 -0.0747 -0.0998 0.0187 0.2623 79. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 -0.0001 0.0001 0.0000 0.0167 0.7688 -0.0121 -0.5585 0.0003 0.0107 -0.0823 -0.1508 0.1087 -0.2349 -0.0046 80. (0.00137) RY*( 3) C 9 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0158 0.2073 -0.0226 0.2947 -0.0344 0.4888 0.0419 0.0593 0.0844 -0.0151 0.0787 81. (0.00027) RY*( 4) C 9 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0124 -0.2771 0.0176 -0.3932 0.0277 -0.6101 0.0375 0.0748 0.1062 -0.0136 0.1068 82. (0.00001) RY*( 5) C 9 s( 0.98%)p 1.21( 1.19%)d99.49( 97.83%) 83. (0.00001) RY*( 6) C 9 s( 1.17%)p 2.59( 3.02%)d82.04( 95.81%) 84. (0.00002) RY*( 7) C 9 s( 2.37%)p 1.09( 2.59%)d40.05( 95.04%) 85. (0.00001) RY*( 8) C 9 s( 0.12%)p46.16( 5.38%)d99.99( 94.51%) 86. (0.00001) RY*( 9) C 9 s( 1.95%)p 3.52( 6.84%)d46.89( 91.22%) 87. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 88. (0.00046) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0107 -0.0151 0.0386 89. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 92. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0400 -0.0024 0.0215 93. (0.00005) RY*( 2) H 11 s( 0.01%)p 1.00( 99.99%) 94. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 95. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 96. (0.00051) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0157 0.0368 0.0214 97. (0.00005) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) 98. (0.00005) RY*( 3) H 12 s( 0.01%)p99.99( 99.99%) 99. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 100. (0.00309) RY*( 1) C 13 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0265 -0.0017 -0.0198 -0.8894 -0.0058 -0.3446 -0.0009 -0.0173 -0.1985 0.0034 -0.0168 0.2097 -0.0706 101. (0.00283) RY*( 2) C 13 s( 0.01%)p 1.00( 91.04%)d 0.10( 8.96%) 0.0000 -0.0015 0.0075 -0.0035 0.0001 -0.0263 -0.0006 0.0126 0.0228 0.9534 -0.0076 -0.0131 0.2987 -0.0004 -0.0123 102. (0.00149) RY*( 3) C 13 s( 59.53%)p 0.65( 38.87%)d 0.03( 1.60%) 0.0000 -0.0069 0.7715 0.0034 -0.0153 0.2382 0.0439 -0.5740 -0.0001 0.0169 -0.0556 -0.0003 -0.0314 -0.0994 -0.0448 103. (0.00029) RY*( 4) C 13 s( 37.69%)p 1.56( 58.64%)d 0.10( 3.67%) 0.0000 0.0167 0.5873 0.1779 0.0122 -0.2623 -0.0331 0.7184 0.0011 -0.0163 -0.0878 0.0100 -0.0208 -0.1278 -0.1104 104. (0.00002) RY*( 5) C 13 s( 2.46%)p 1.64( 4.03%)d38.00( 93.51%) 105. (0.00002) RY*( 6) C 13 s( 1.15%)p 7.54( 8.66%)d78.56( 90.19%) 106. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 107. (0.00002) RY*( 8) C 13 s( 2.44%)p 1.91( 4.67%)d38.03( 92.89%) 108. (0.00002) RY*( 9) C 13 s( 2.94%)p 0.24( 0.72%)d32.78( 96.34%) 109. (0.00000) RY*(10) C 13 s( 93.69%)p 0.03( 2.37%)d 0.04( 3.94%) 110. (0.00050) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 -0.0146 -0.0026 111. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 112. (0.00006) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 114. (0.00048) RY*( 1) H 15 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0071 -0.0308 0.0310 115. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 116. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 117. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 118. (0.00062) RY*( 1) H 16 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0060 -0.0378 0.0167 119. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 120. (0.00006) RY*( 3) H 16 s( 0.14%)p99.99( 99.86%) 121. (0.00001) RY*( 4) H 16 s( 0.09%)p99.99( 99.91%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0173 0.2929 -0.0244 0.4132 -0.0557 0.7439 0.0160 0.0339 0.0478 -0.0056 0.0505 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0005 0.0002 0.0193 0.7543 -0.0137 -0.5338 0.0000 -0.0008 0.0825 0.2361 -0.1672 0.2346 -0.0001 124. (0.00211) RY*( 3) C 17 s( 15.12%)p 5.25( 79.47%)d 0.36( 5.40%) 0.0000 -0.0184 0.3815 0.0734 0.0074 0.3613 0.0105 0.5116 -0.0354 -0.6333 0.0818 0.0721 0.1023 -0.0290 -0.1756 125. (0.00086) RY*( 4) C 17 s( 67.56%)p 0.32( 21.72%)d 0.16( 10.73%) 0.0000 -0.0087 0.7569 0.3202 -0.0112 -0.2650 -0.0158 -0.3738 -0.0260 -0.0785 -0.1204 -0.1154 -0.1628 0.0420 0.2263 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.12%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.02%)d13.24( 92.98%) 128. (0.00002) RY*( 7) C 17 s( 27.86%)p 0.10( 2.88%)d 2.49( 69.26%) 129. (0.00001) RY*( 8) C 17 s( 2.45%)p 3.44( 8.42%)d36.38( 89.13%) 130. (0.00000) RY*( 9) C 17 s( 0.44%)p 3.74( 1.63%)d99.99( 97.94%) 131. (0.00001) RY*(10) C 17 s( 1.70%)p 4.83( 8.20%)d53.00( 90.10%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 0.0127 -0.2318 0.0178 -0.3269 0.0290 -0.3300 -0.0022 -0.0304 -0.0428 0.0007 -0.0781 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.54%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0007 0.1396 0.0010 0.1969 0.0033 0.7464 0.1384 0.2026 0.2857 -0.0485 0.1674 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.59( 83.28%)d 1.53( 10.11%) 135. (0.00000) RY*( 4) N 18 s( 95.95%)p 0.04( 3.97%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 0.44%)p 3.24( 1.43%)d99.99( 98.12%) 138. (0.00000) RY*( 7) N 18 s( 0.85%)p 4.81( 4.06%)d99.99( 95.09%) 139. (0.00000) RY*( 8) N 18 s( 2.26%)p 4.84( 10.96%)d38.32( 86.78%) 140. (0.00000) RY*( 9) N 18 s( 0.05%)p 5.29( 0.26%)d99.99( 99.69%) 141. (0.00000) RY*(10) N 18 s( 0.49%)p17.93( 8.73%)d99.99( 90.78%) 142. (0.01787) BD*( 1) N 1 - C 2 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.8638 0.0002 0.0028 -0.0011 0.0079 0.0012 -0.0006 0.0001 -0.0001 0.0152 -0.0086 ( 66.88%) -0.8178* C 2 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) 0.0003 0.4490 -0.0244 0.0023 0.8912 0.0394 0.0012 -0.0011 -0.0176 0.0011 0.0002 -0.0015 -0.0002 0.0357 -0.0204 143. (0.04332) BD*( 1) N 1 - C 6 ( 35.48%) 0.5956* N 1 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4906 0.0010 -0.0003 -0.2805 -0.0023 -0.3961 -0.0032 0.7234 -0.0017 -0.0049 0.0090 0.0127 0.0017 -0.0103 ( 64.52%) -0.8033* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 0.3075 0.0083 0.4346 0.0117 -0.7114 -0.0268 -0.0130 0.0181 0.0256 0.0046 -0.0155 144. (0.01630) BD*( 1) N 1 - C 9 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 -0.3003 0.0023 -0.4257 0.0033 -0.6900 -0.0018 -0.0061 -0.0086 -0.0121 0.0022 -0.0076 ( 66.64%) -0.8163* C 9 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.3058 0.0147 0.4343 0.0209 0.7135 0.0285 -0.0121 -0.0193 -0.0274 0.0043 -0.0191 145. (0.01788) BD*( 1) N 1 - C 13 ( 33.12%) 0.5755* N 1 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5036 -0.0013 -0.0001 0.2908 -0.0011 -0.8133 -0.0002 0.0088 0.0012 -0.0100 -0.0002 0.0001 -0.0114 -0.0086 ( 66.88%) -0.8178* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.2959 -0.0142 0.8406 0.0368 -0.0183 0.0011 -0.0223 0.0003 -0.0015 -0.0278 -0.0204 146. (0.00444) BD*( 1) C 2 - H 3 ( 36.52%) 0.6043* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2584 0.0241 -0.8174 0.0137 0.0062 -0.0010 0.0077 0.0001 0.0003 0.0186 0.0112 ( 63.48%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 0.0201 0.0000 147. (0.00556) BD*( 1) C 2 - H 4 ( 35.86%) 0.5989* C 2 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2728 0.0226 0.4179 -0.0073 0.6932 -0.0144 -0.0043 -0.0070 -0.0162 0.0043 -0.0126 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0115 -0.0106 -0.0175 148. (0.00412) BD*( 1) C 2 - H 5 ( 36.34%) 0.6028* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 0.2431 0.0224 0.3954 -0.0064 -0.7198 0.0126 -0.0033 0.0060 0.0160 0.0042 -0.0142 ( 63.66%) -0.7979* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0109 -0.0099 0.0179 149. (0.01270) BD*( 1) C 6 - H 7 ( 34.61%) 0.5883* C 6 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2954 -0.0221 -0.8056 0.0022 -0.0386 0.0153 0.0142 -0.0009 -0.0013 0.0122 0.0102 ( 65.39%) -0.8087* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 0.0228 -0.0011 150. (0.01269) BD*( 1) C 6 - H 8 ( 34.60%) 0.5882* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 -0.8580 0.0094 0.0112 -0.0201 -0.0381 0.0153 0.0034 -0.0009 -0.0013 -0.0184 0.0102 ( 65.40%) -0.8087* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 0.0020 -0.0011 151. (0.02336) BD*( 1) C 6 - C 17 ( 48.65%) 0.6975* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.2837 0.0066 -0.4001 0.0093 -0.6989 -0.0124 0.0078 0.0130 0.0183 -0.0027 0.0109 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2170 0.0045 0.3060 0.0063 0.5817 -0.0138 0.0042 0.0081 0.0114 -0.0015 0.0134 152. (0.00406) BD*( 1) C 9 - H 10 ( 36.18%) 0.6015* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2884 -0.0146 0.4071 -0.0206 -0.6963 -0.0082 -0.0078 0.0114 0.0160 0.0028 -0.0075 ( 63.82%) -0.7988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0079 0.0210 153. (0.00470) BD*( 1) C 9 - H 11 ( 36.44%) 0.6037* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0037 0.0004 -0.8559 0.0053 0.0131 -0.0128 0.0341 -0.0241 0.0026 0.0051 0.0001 -0.0193 0.0110 ( 63.56%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0017 0.0035 154. (0.00470) BD*( 1) C 9 - H 12 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0037 0.0004 0.2988 -0.0138 -0.8022 0.0006 0.0355 -0.0241 0.0142 -0.0016 0.0049 0.0133 0.0110 ( 63.55%) -0.7972* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0061 0.0221 0.0034 155. (0.00443) BD*( 1) C 13 - H 14 ( 36.52%) 0.6043* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.8568 0.0049 -0.0288 0.0272 0.0049 -0.0010 -0.0057 0.0002 0.0002 -0.0193 0.0112 ( 63.48%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0042 0.0000 156. (0.00412) BD*( 1) C 13 - H 15 ( 36.34%) 0.6028* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2928 -0.0136 0.3609 0.0190 -0.7195 0.0125 -0.0052 0.0131 0.0110 -0.0012 -0.0142 ( 63.66%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0136 0.0179 157. (0.00555) BD*( 1) C 13 - H 16 ( 35.86%) 0.5989* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5186 -0.0041 0.0004 0.3020 -0.0144 0.3969 0.0189 0.6936 -0.0144 -0.0060 -0.0129 -0.0121 -0.0007 -0.0126 ( 64.14%) -0.8008* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0143 -0.0175 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2427 -0.0193 -0.3424 -0.0273 -0.5831 -0.0556 0.0050 0.0073 0.0103 -0.0017 0.0076 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2313 0.0030 0.3262 0.0042 0.6205 0.0063 0.0149 0.0275 0.0387 -0.0052 0.0332 159. (0.02866) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8158 -0.0130 -0.5776 0.0092 -0.0004 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8144 0.0117 -0.5766 -0.0083 -0.0005 0.0000 0.0114 0.0438 -0.0310 0.0325 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 0.4769 -0.0114 0.6740 -0.0161 -0.5626 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4798 0.0078 0.6780 0.0110 -0.5528 -0.0075 0.0272 0.0147 0.0208 -0.0096 -0.0506 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - C 6 144.9 54.7 -- -- -- 36.5 234.7 1.4 17. BD ( 1) C 17 - N 18 145.7 234.7 144.6 234.7 1.0 32.9 54.7 1.5 18. BD ( 2) C 17 - N 18 145.7 234.7 90.0 324.7 90.0 90.0 324.7 90.0 19. BD ( 3) C 17 - N 18 145.7 234.7 124.4 54.7 90.0 123.6 54.7 89.2 27. LP ( 1) N 18 -- -- 145.5 234.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 60. RY*( 1) C 6 1.22 1.81 0.042 1. BD ( 1) N 1 - C 2 / 79. RY*( 2) C 9 0.93 1.60 0.035 1. BD ( 1) N 1 - C 2 /100. RY*( 1) C 13 1.27 1.59 0.040 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.56 0.94 0.021 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 9 0.71 0.96 0.023 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 13 0.64 0.96 0.022 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 6 - H 8 0.99 1.17 0.030 1. BD ( 1) N 1 - C 2 /153. BD*( 1) C 9 - H 11 1.06 1.18 0.032 1. BD ( 1) N 1 - C 2 /155. BD*( 1) C 13 - H 14 1.01 1.19 0.031 2. BD ( 1) N 1 - C 6 / 39. RY*( 2) C 2 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 / 78. RY*( 1) C 9 1.30 1.60 0.041 2. BD ( 1) N 1 - C 6 /101. RY*( 2) C 13 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 /124. RY*( 3) C 17 0.61 1.62 0.028 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.53 0.97 0.020 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 13 0.53 0.97 0.020 2. BD ( 1) N 1 - C 6 /148. BD*( 1) C 2 - H 5 0.95 1.19 0.030 2. BD ( 1) N 1 - C 6 /152. BD*( 1) C 9 - H 10 0.97 1.19 0.031 2. BD ( 1) N 1 - C 6 /156. BD*( 1) C 13 - H 15 0.95 1.19 0.030 2. BD ( 1) N 1 - C 6 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 2. BD ( 1) N 1 - C 6 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 3. BD ( 1) N 1 - C 9 / 39. RY*( 2) C 2 0.82 1.60 0.032 3. BD ( 1) N 1 - C 9 / 61. RY*( 2) C 6 1.13 1.57 0.038 3. BD ( 1) N 1 - C 9 /101. RY*( 2) C 13 0.82 1.59 0.032 3. BD ( 1) N 1 - C 9 /142. BD*( 1) N 1 - C 2 0.68 0.97 0.023 3. BD ( 1) N 1 - C 9 /143. BD*( 1) N 1 - C 6 0.71 0.94 0.023 3. BD ( 1) N 1 - C 9 /145. BD*( 1) N 1 - C 13 0.68 0.97 0.023 3. BD ( 1) N 1 - C 9 /147. BD*( 1) C 2 - H 4 1.05 1.20 0.032 3. BD ( 1) N 1 - C 9 /151. BD*( 1) C 6 - C 17 1.59 1.18 0.039 3. BD ( 1) N 1 - C 9 /157. BD*( 1) C 13 - H 16 1.05 1.20 0.032 4. BD ( 1) N 1 - C 13 / 38. RY*( 1) C 2 1.27 1.59 0.040 4. BD ( 1) N 1 - C 13 / 60. RY*( 1) C 6 1.22 1.81 0.042 4. BD ( 1) N 1 - C 13 / 79. RY*( 2) C 9 0.96 1.60 0.035 4. BD ( 1) N 1 - C 13 /142. BD*( 1) N 1 - C 2 0.64 0.96 0.022 4. BD ( 1) N 1 - C 13 /143. BD*( 1) N 1 - C 6 0.56 0.94 0.021 4. BD ( 1) N 1 - C 13 /144. BD*( 1) N 1 - C 9 0.71 0.96 0.023 4. BD ( 1) N 1 - C 13 /146. BD*( 1) C 2 - H 3 1.01 1.19 0.031 4. BD ( 1) N 1 - C 13 /149. BD*( 1) C 6 - H 7 0.98 1.17 0.030 4. BD ( 1) N 1 - C 13 /154. BD*( 1) C 9 - H 12 1.06 1.18 0.032 5. BD ( 1) C 2 - H 3 /145. BD*( 1) N 1 - C 13 2.59 0.77 0.040 6. BD ( 1) C 2 - H 4 /144. BD*( 1) N 1 - C 9 2.58 0.76 0.040 7. BD ( 1) C 2 - H 5 /143. BD*( 1) N 1 - C 6 3.00 0.74 0.042 8. BD ( 1) C 6 - H 7 /123. RY*( 2) C 17 1.12 1.45 0.036 8. BD ( 1) C 6 - H 7 /145. BD*( 1) N 1 - C 13 2.64 0.78 0.041 8. BD ( 1) C 6 - H 7 /151. BD*( 1) C 6 - C 17 0.97 0.99 0.028 8. BD ( 1) C 6 - H 7 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 8. BD ( 1) C 6 - H 7 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 8. BD ( 1) C 6 - H 7 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 9. BD ( 1) C 6 - H 8 /123. RY*( 2) C 17 1.12 1.45 0.036 9. BD ( 1) C 6 - H 8 /142. BD*( 1) N 1 - C 2 2.63 0.78 0.041 9. BD ( 1) C 6 - H 8 /151. BD*( 1) C 6 - C 17 0.97 0.99 0.028 9. BD ( 1) C 6 - H 8 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 9. BD ( 1) C 6 - H 8 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 9. BD ( 1) C 6 - H 8 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 10. BD ( 1) C 6 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 10. BD ( 1) C 6 - C 17 /144. BD*( 1) N 1 - C 9 1.53 0.96 0.034 10. BD ( 1) C 6 - C 17 /149. BD*( 1) C 6 - H 7 0.61 1.16 0.024 10. BD ( 1) C 6 - C 17 /150. BD*( 1) C 6 - H 8 0.61 1.16 0.024 10. BD ( 1) C 6 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 11. BD ( 1) C 9 - H 10 /143. BD*( 1) N 1 - C 6 2.64 0.74 0.040 12. BD ( 1) C 9 - H 11 /142. BD*( 1) N 1 - C 2 2.55 0.77 0.040 13. BD ( 1) C 9 - H 12 /145. BD*( 1) N 1 - C 13 2.56 0.77 0.040 14. BD ( 1) C 13 - H 14 /142. BD*( 1) N 1 - C 2 2.59 0.77 0.040 15. BD ( 1) C 13 - H 15 /143. BD*( 1) N 1 - C 6 3.00 0.74 0.042 16. BD ( 1) C 13 - H 16 /144. BD*( 1) N 1 - C 9 2.58 0.76 0.040 17. BD ( 1) C 17 - N 18 / 62. RY*( 3) C 6 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /151. BD*( 1) C 6 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /149. BD*( 1) C 6 - H 7 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /150. BD*( 1) C 6 - H 8 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 63. RY*( 4) C 6 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /143. BD*( 1) N 1 - C 6 6.39 0.53 0.052 19. BD ( 3) C 17 - N 18 /149. BD*( 1) C 6 - H 7 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /150. BD*( 1) C 6 - H 8 0.62 0.76 0.019 20. CR ( 1) N 1 / 40. RY*( 3) C 2 0.78 15.39 0.098 20. CR ( 1) N 1 / 80. RY*( 3) C 9 0.76 15.43 0.097 20. CR ( 1) N 1 /102. RY*( 3) C 13 0.78 15.39 0.098 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.53 10.76 0.068 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.54 10.76 0.068 22. CR ( 1) C 6 / 36. RY*( 9) N 1 0.74 11.12 0.081 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.56 10.82 0.069 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.56 10.82 0.069 22. CR ( 1) C 6 /122. RY*( 1) C 17 1.23 10.86 0.104 22. CR ( 1) C 6 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 23. CR ( 1) C 9 / 88. RY*( 1) H 10 0.55 10.76 0.069 23. CR ( 1) C 9 / 92. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 9 / 96. RY*( 1) H 12 0.54 10.77 0.068 24. CR ( 1) C 13 /110. RY*( 1) H 14 0.53 10.76 0.068 24. CR ( 1) C 13 /114. RY*( 1) H 15 0.54 10.76 0.068 24. CR ( 1) C 13 /118. RY*( 1) H 16 0.62 10.81 0.073 25. CR ( 1) C 17 / 61. RY*( 2) C 6 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /151. BD*( 1) C 6 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /151. BD*( 1) C 6 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.98447 -0.92011 100(v),60(v),153(v),155(v) 150(v),79(v),144(g),145(g) 143(g) 2. BD ( 1) N 1 - C 6 1.97746 -0.92411 160(v),158(v),78(v),152(v) 156(v),148(v),39(v),101(v) 124(v),142(g),145(g) 3. BD ( 1) N 1 - C 9 1.98350 -0.92285 151(v),61(v),147(v),157(v) 101(v),39(v),143(g),142(g) 145(g) 4. BD ( 1) N 1 - C 13 1.98448 -0.92021 38(v),60(v),154(v),146(v) 149(v),79(v),144(g),142(g) 143(g) 5. BD ( 1) C 2 - H 3 1.99101 -0.72202 145(v) 6. BD ( 1) C 2 - H 4 1.98996 -0.72018 144(v) 7. BD ( 1) C 2 - H 5 1.98975 -0.72138 143(v) 8. BD ( 1) C 6 - H 7 1.97039 -0.74001 159(v),158(v),145(v),123(v) 160(v),151(g) 9. BD ( 1) C 6 - H 8 1.97040 -0.74004 159(v),158(v),142(v),123(v) 160(v),151(g) 10. BD ( 1) C 6 - C 17 1.98886 -0.91559 158(g),132(v),144(v),150(g) 149(g) 11. BD ( 1) C 9 - H 10 1.98974 -0.72526 143(v) 12. BD ( 1) C 9 - H 11 1.99104 -0.72680 142(v) 13. BD ( 1) C 9 - H 12 1.99102 -0.72676 145(v) 14. BD ( 1) C 13 - H 14 1.99102 -0.72200 142(v) 15. BD ( 1) C 13 - H 15 1.98975 -0.72135 143(v) 16. BD ( 1) C 13 - H 16 1.98996 -0.72016 144(v) 17. BD ( 1) C 17 - N 18 1.99595 -1.21719 151(g),122(g),62(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50921 149(v),150(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50995 143(v),149(v),150(v),63(v) 20. CR ( 1) N 1 1.99949 -14.50019 102(v),40(v),80(v) 21. CR ( 1) C 2 1.99945 -10.30161 52(v),56(v),48(v) 22. CR ( 1) C 6 1.99915 -10.34251 158(v),122(v),36(v),74(v) 70(v) 23. CR ( 1) C 9 1.99946 -10.30706 88(v),92(v),96(v) 24. CR ( 1) C 13 1.99945 -10.30163 118(v),114(v),110(v) 25. CR ( 1) C 17 1.99940 -10.27373 61(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),151(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),151(v),126(v) 28. RY*( 1) N 1 0.00075 1.51283 29. RY*( 2) N 1 0.00075 1.57169 30. RY*( 3) N 1 0.00068 1.71910 31. RY*( 4) N 1 0.00065 1.94814 32. RY*( 5) N 1 0.00061 1.73082 33. RY*( 6) N 1 0.00057 2.03456 34. RY*( 7) N 1 0.00040 1.26569 35. RY*( 8) N 1 0.00022 1.12398 36. RY*( 9) N 1 0.00021 0.77703 37. RY*( 10) N 1 0.00001 3.81918 38. RY*( 1) C 2 0.00309 0.66732 39. RY*( 2) C 2 0.00283 0.67250 40. RY*( 3) C 2 0.00149 0.89054 41. RY*( 4) C 2 0.00029 0.83083 42. RY*( 5) C 2 0.00001 1.88688 43. RY*( 6) C 2 0.00002 1.93577 44. RY*( 7) C 2 0.00002 2.10487 45. RY*( 8) C 2 0.00001 2.10473 46. RY*( 9) C 2 0.00002 2.16398 47. RY*( 10) C 2 0.00000 3.83476 48. RY*( 1) H 3 0.00050 0.46301 49. RY*( 2) H 3 0.00005 2.14749 50. RY*( 3) H 3 0.00006 2.16334 51. RY*( 4) H 3 0.00000 2.76584 52. RY*( 1) H 4 0.00062 0.50566 53. RY*( 2) H 4 0.00005 2.16416 54. RY*( 3) H 4 0.00006 2.18663 55. RY*( 4) H 4 0.00001 2.75503 56. RY*( 1) H 5 0.00048 0.46248 57. RY*( 2) H 5 0.00005 2.15362 58. RY*( 3) H 5 0.00005 2.15903 59. RY*( 4) H 5 0.00000 2.76642 60. RY*( 1) C 6 0.00384 0.88522 61. RY*( 2) C 6 0.00324 0.64952 62. RY*( 3) C 6 0.00182 1.19156 63. RY*( 4) C 6 0.00063 1.18557 64. RY*( 5) C 6 0.00038 1.86317 65. RY*( 6) C 6 0.00037 1.41470 66. RY*( 7) C 6 0.00004 1.99912 67. RY*( 8) C 6 0.00003 4.09593 68. RY*( 9) C 6 0.00001 1.97787 69. RY*( 10) C 6 0.00001 1.99055 70. RY*( 1) H 7 0.00094 0.47837 71. RY*( 2) H 7 0.00005 2.19070 72. RY*( 3) H 7 0.00005 2.15922 73. RY*( 4) H 7 0.00001 2.74340 74. RY*( 1) H 8 0.00094 0.47820 75. RY*( 2) H 8 0.00005 2.19001 76. RY*( 3) H 8 0.00005 2.16041 77. RY*( 4) H 8 0.00001 2.74343 78. RY*( 1) C 9 0.00310 0.67175 79. RY*( 2) C 9 0.00304 0.67754 80. RY*( 3) C 9 0.00137 0.93124 81. RY*( 4) C 9 0.00027 0.82956 82. RY*( 5) C 9 0.00001 2.00046 83. RY*( 6) C 9 0.00001 1.92980 84. RY*( 7) C 9 0.00002 2.03064 85. RY*( 8) C 9 0.00001 2.15582 86. RY*( 9) C 9 0.00001 2.00556 87. RY*( 10) C 9 0.00000 3.86298 88. RY*( 1) H 10 0.00046 0.45752 89. RY*( 2) H 10 0.00005 2.15775 90. RY*( 3) H 10 0.00005 2.15592 91. RY*( 4) H 10 0.00000 2.76456 92. RY*( 1) H 11 0.00051 0.46146 93. RY*( 2) H 11 0.00005 2.15347 94. RY*( 3) H 11 0.00005 2.15221 95. RY*( 4) H 11 0.00000 2.75747 96. RY*( 1) H 12 0.00051 0.46175 97. RY*( 2) H 12 0.00005 2.15325 98. RY*( 3) H 12 0.00005 2.15241 99. RY*( 4) H 12 0.00000 2.75733 100. RY*( 1) C 13 0.00309 0.66721 101. RY*( 2) C 13 0.00283 0.67200 102. RY*( 3) C 13 0.00149 0.88968 103. RY*( 4) C 13 0.00029 0.83167 104. RY*( 5) C 13 0.00002 1.91416 105. RY*( 6) C 13 0.00002 1.93666 106. RY*( 7) C 13 0.00001 2.10328 107. RY*( 8) C 13 0.00002 2.07412 108. RY*( 9) C 13 0.00002 2.16753 109. RY*( 10) C 13 0.00000 3.83495 110. RY*( 1) H 14 0.00050 0.46292 111. RY*( 2) H 14 0.00005 2.14747 112. RY*( 3) H 14 0.00006 2.16323 113. RY*( 4) H 14 0.00000 2.76593 114. RY*( 1) H 15 0.00048 0.46245 115. RY*( 2) H 15 0.00005 2.15371 116. RY*( 3) H 15 0.00005 2.15879 117. RY*( 4) H 15 0.00000 2.76652 118. RY*( 1) H 16 0.00062 0.50553 119. RY*( 2) H 16 0.00005 2.16426 120. RY*( 3) H 16 0.00006 2.18617 121. RY*( 4) H 16 0.00001 2.75526 122. RY*( 1) C 17 0.01850 0.52126 123. RY*( 2) C 17 0.00266 0.70680 124. RY*( 3) C 17 0.00211 0.69728 125. RY*( 4) C 17 0.00086 0.93530 126. RY*( 5) C 17 0.00009 3.80470 127. RY*( 6) C 17 0.00003 1.72182 128. RY*( 7) C 17 0.00002 2.63464 129. RY*( 8) C 17 0.00001 1.95458 130. RY*( 9) C 17 0.00000 1.74466 131. RY*( 10) C 17 0.00001 1.93033 132. RY*( 1) N 18 0.00222 1.54133 133. RY*( 2) N 18 0.00016 1.12185 134. RY*( 3) N 18 0.00002 0.98093 135. RY*( 4) N 18 0.00000 3.81145 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00000 1.62981 138. RY*( 7) N 18 0.00000 1.71545 139. RY*( 8) N 18 0.00000 1.79852 140. RY*( 9) N 18 0.00000 1.62855 141. RY*( 10) N 18 0.00000 1.69549 142. BD*( 1) N 1 - C 2 0.01787 0.04442 143. BD*( 1) N 1 - C 6 0.04332 0.01925 144. BD*( 1) N 1 - C 9 0.01630 0.04346 145. BD*( 1) N 1 - C 13 0.01788 0.04448 146. BD*( 1) C 2 - H 3 0.00444 0.26685 147. BD*( 1) C 2 - H 4 0.00556 0.27687 148. BD*( 1) C 2 - H 5 0.00412 0.26946 149. BD*( 1) C 6 - H 7 0.01270 0.24903 150. BD*( 1) C 6 - H 8 0.01269 0.24916 151. BD*( 1) C 6 - C 17 0.02336 0.25336 152. BD*( 1) C 9 - H 10 0.00406 0.26675 153. BD*( 1) C 9 - H 11 0.00470 0.26293 154. BD*( 1) C 9 - H 12 0.00470 0.26278 155. BD*( 1) C 13 - H 14 0.00443 0.26687 156. BD*( 1) C 13 - H 15 0.00412 0.26942 157. BD*( 1) C 13 - H 16 0.00555 0.27681 158. BD*( 1) C 17 - N 18 0.00989 0.71766 159. BD*( 2) C 17 - N 18 0.02866 -0.07051 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68734 ( 99.4210%) Valence non-Lewis 0.23956 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001160 0.000020728 -0.000042220 2 6 0.000082301 -0.000025148 -0.000008020 3 1 -0.000065628 -0.000026239 0.000006450 4 1 -0.000042522 0.000025765 0.000000396 5 1 -0.000036848 0.000021809 -0.000002642 6 6 -0.000020591 0.000028082 -0.000009531 7 1 0.000019010 -0.000018644 -0.000024549 8 1 -0.000003096 0.000001039 0.000011423 9 6 0.000006306 0.000047629 0.000005016 10 1 0.000006408 -0.000013031 0.000003481 11 1 -0.000013612 -0.000023660 -0.000012039 12 1 0.000023059 -0.000029475 0.000030828 13 6 -0.000006640 0.000016954 0.000011841 14 1 0.000003675 -0.000025701 -0.000001536 15 1 0.000010037 0.000024646 0.000002066 16 1 0.000024716 -0.000003153 -0.000005326 17 6 0.000007924 -0.000027896 0.000028221 18 7 0.000004341 0.000006295 0.000006142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082301 RMS 0.000024279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084230 RMS 0.000025020 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04743 0.04872 0.04872 0.04905 0.05520 Eigenvalues --- 0.05785 0.05815 0.05818 0.05869 0.05893 Eigenvalues --- 0.05897 0.06262 0.14255 0.14510 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 --- 0.22525 0.29758 0.30960 0.30965 0.31194 Eigenvalues --- 0.34403 0.34408 0.34761 0.34761 0.34762 Eigenvalues --- 0.34766 0.34841 0.34843 0.34848 0.34850 Eigenvalues --- 0.34852 0.36975 1.28047 RFO step: Lambda=-6.55299289D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00201123 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000248 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 2.86088 0.00006 0.00000 0.00020 0.00020 2.86108 R2 2.88449 -0.00001 0.00000 -0.00004 -0.00004 2.88445 R3 2.85643 0.00002 0.00000 0.00007 0.00007 2.85650 R4 2.86080 0.00000 0.00000 0.00000 0.00000 2.86080 R5 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R6 2.05915 0.00000 0.00000 0.00000 0.00000 2.05916 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R8 2.06655 -0.00002 0.00000 -0.00007 -0.00007 2.06648 R9 2.06648 0.00000 0.00000 -0.00001 -0.00001 2.06647 R10 2.75884 -0.00002 0.00000 -0.00006 -0.00006 2.75878 R11 2.05923 0.00001 0.00000 0.00002 0.00002 2.05925 R12 2.06056 -0.00001 0.00000 -0.00004 -0.00004 2.06052 R13 2.06063 -0.00004 0.00000 -0.00011 -0.00011 2.06053 R14 2.06065 0.00000 0.00000 0.00001 0.00001 2.06066 R15 2.05934 -0.00001 0.00000 -0.00004 -0.00004 2.05930 R16 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R17 2.19135 -0.00001 0.00000 -0.00001 -0.00001 2.19135 A1 1.92147 0.00000 0.00000 0.00023 0.00023 1.92170 A2 1.91085 0.00002 0.00000 0.00028 0.00028 1.91113 A3 1.91375 0.00001 0.00000 -0.00002 -0.00002 1.91373 A4 1.88415 0.00002 0.00000 0.00025 0.00025 1.88440 A5 1.92172 -0.00001 0.00000 -0.00022 -0.00022 1.92150 A6 1.91163 -0.00004 0.00000 -0.00051 -0.00051 1.91112 A7 1.89934 0.00008 0.00000 0.00050 0.00050 1.89984 A8 1.90259 0.00004 0.00000 0.00030 0.00030 1.90289 A9 1.88973 0.00003 0.00000 0.00022 0.00022 1.88995 A10 1.92522 -0.00006 0.00000 -0.00041 -0.00041 1.92481 A11 1.92205 -0.00006 0.00000 -0.00044 -0.00044 1.92161 A12 1.92426 -0.00003 0.00000 -0.00014 -0.00014 1.92412 A13 1.88069 0.00005 0.00000 0.00040 0.00040 1.88109 A14 1.88113 -0.00001 0.00000 -0.00017 -0.00017 1.88096 A15 1.95016 -0.00005 0.00000 -0.00025 -0.00025 1.94990 A16 1.89775 -0.00001 0.00000 -0.00002 -0.00002 1.89773 A17 1.92619 0.00001 0.00000 0.00013 0.00013 1.92633 A18 1.92624 0.00002 0.00000 -0.00008 -0.00008 1.92616 A19 1.89304 -0.00001 0.00000 -0.00011 -0.00011 1.89293 A20 1.90393 -0.00004 0.00000 -0.00032 -0.00032 1.90361 A21 1.90319 0.00006 0.00000 0.00047 0.00047 1.90366 A22 1.91900 0.00001 0.00000 -0.00014 -0.00014 1.91886 A23 1.91883 -0.00001 0.00000 0.00002 0.00002 1.91885 A24 1.92539 0.00000 0.00000 0.00008 0.00008 1.92547 A25 1.89969 0.00004 0.00000 0.00019 0.00019 1.89988 A26 1.89015 -0.00003 0.00000 -0.00019 -0.00019 1.88995 A27 1.90274 0.00002 0.00000 0.00014 0.00014 1.90288 A28 1.92171 -0.00001 0.00000 -0.00011 -0.00011 1.92160 A29 1.92504 -0.00003 0.00000 -0.00017 -0.00017 1.92487 A30 1.92389 0.00001 0.00000 0.00014 0.00014 1.92403 A31 3.12395 0.00001 0.00000 0.00011 0.00011 3.12405 A32 3.15155 -0.00001 0.00000 -0.00011 -0.00011 3.15144 D1 -1.03467 -0.00002 0.00000 -0.00129 -0.00129 -1.03595 D2 1.06582 -0.00002 0.00000 -0.00131 -0.00131 1.06451 D3 -3.12375 -0.00001 0.00000 -0.00117 -0.00117 -3.12492 D4 1.03403 0.00002 0.00000 -0.00068 -0.00068 1.03336 D5 3.13452 0.00002 0.00000 -0.00070 -0.00070 3.13382 D6 -1.05505 0.00002 0.00000 -0.00056 -0.00056 -1.05561 D7 3.13171 -0.00001 0.00000 -0.00114 -0.00114 3.13056 D8 -1.05099 -0.00001 0.00000 -0.00117 -0.00117 -1.05216 D9 1.04262 -0.00001 0.00000 -0.00103 -0.00103 1.04159 D10 1.06407 0.00000 0.00000 -0.00297 -0.00297 1.06111 D11 3.10930 0.00001 0.00000 -0.00287 -0.00287 3.10643 D12 -1.05474 -0.00001 0.00000 -0.00324 -0.00324 -1.05797 D13 -1.02095 -0.00003 0.00000 -0.00359 -0.00359 -1.02453 D14 1.02427 -0.00002 0.00000 -0.00349 -0.00349 1.02079 D15 -3.13976 -0.00004 0.00000 -0.00386 -0.00386 3.13957 D16 -3.10706 0.00001 0.00000 -0.00299 -0.00299 -3.11005 D17 -1.06184 0.00002 0.00000 -0.00289 -0.00289 -1.06474 D18 1.05731 0.00000 0.00000 -0.00326 -0.00326 1.05405 D19 1.04959 0.00001 0.00000 0.00049 0.00049 1.05008 D20 3.13959 -0.00002 0.00000 0.00007 0.00007 3.13966 D21 -1.03977 -0.00001 0.00000 0.00026 0.00026 -1.03952 D22 3.14133 0.00003 0.00000 0.00107 0.00107 -3.14079 D23 -1.05186 0.00000 0.00000 0.00065 0.00065 -1.05121 D24 1.05196 0.00001 0.00000 0.00084 0.00084 1.05280 D25 -1.04937 0.00001 0.00000 0.00066 0.00066 -1.04872 D26 1.04063 -0.00002 0.00000 0.00024 0.00024 1.04087 D27 -3.13874 -0.00001 0.00000 0.00043 0.00043 -3.13831 D28 -3.13103 0.00000 0.00000 0.00036 0.00036 -3.13067 D29 -1.04191 -0.00001 0.00000 0.00023 0.00023 -1.04169 D30 1.05160 0.00000 0.00000 0.00037 0.00037 1.05196 D31 1.03549 0.00000 0.00000 0.00023 0.00023 1.03572 D32 3.12461 0.00000 0.00000 0.00010 0.00010 3.12471 D33 -1.06507 0.00000 0.00000 0.00024 0.00024 -1.06483 D34 -1.03384 0.00000 0.00000 0.00037 0.00037 -1.03346 D35 1.05528 0.00000 0.00000 0.00024 0.00024 1.05552 D36 -3.13440 0.00000 0.00000 0.00038 0.00038 -3.13402 Item Value Threshold Converged? Maximum Force 0.000084 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.008413 0.000060 NO RMS Displacement 0.002011 0.000040 NO Predicted change in Energy=-3.276652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.688081 -2.945794 -0.007385 2 6 0 -5.201916 -2.943115 0.016070 3 1 0 -5.552584 -1.910618 0.010207 4 1 0 -5.571752 -3.472650 -0.861524 5 1 0 -5.530666 -3.445122 0.925701 6 6 0 -3.181417 -2.229666 -1.256503 7 1 0 -3.541381 -1.197758 -1.218922 8 1 0 -2.088639 -2.222064 -1.216743 9 6 0 -3.163420 -2.203877 1.200590 10 1 0 -3.520050 -2.709380 2.097663 11 1 0 -2.073305 -2.211777 1.177742 12 1 0 -3.535227 -1.179080 1.178499 13 6 0 -3.181141 -4.372070 0.016096 14 1 0 -2.090785 -4.358681 0.010142 15 1 0 -3.544838 -4.849283 0.925775 16 1 0 -3.557325 -4.897293 -0.861405 17 6 0 -3.640701 -2.883907 -2.478094 18 7 0 -4.016713 -3.419322 -3.435508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514020 0.000000 3 H 2.132668 1.090437 0.000000 4 H 2.134327 1.089660 1.788918 0.000000 5 H 2.124876 1.089732 1.786985 1.787909 0.000000 6 C 1.526383 2.492161 2.707172 2.722998 3.429040 7 H 2.131895 2.707186 2.462491 3.070061 3.688808 8 H 2.131794 3.425236 3.687997 3.717826 4.234795 9 C 1.511593 2.470835 2.685353 3.414991 2.687026 10 H 2.124936 2.686323 3.021041 3.680876 2.440776 11 H 2.133262 3.416510 3.682284 4.241172 3.679403 12 H 2.133299 2.690894 2.443314 3.683693 3.029955 13 C 1.513870 2.474964 3.417971 2.700777 2.684564 14 H 2.132582 3.418040 4.239937 3.696212 3.674999 15 H 2.124753 2.684576 3.674924 3.032811 2.432115 16 H 2.134196 2.700640 3.696078 2.467291 3.032593 17 C 2.471939 2.943086 3.285458 2.586287 3.933542 18 N 3.476242 3.680336 4.063009 3.007721 4.616585 6 7 8 9 10 6 C 0.000000 7 H 1.093536 0.000000 8 H 1.093528 1.777546 0.000000 9 C 2.457294 2.647484 2.645559 0.000000 10 H 3.405177 3.644886 3.643035 1.089706 0.000000 11 H 2.674655 2.987889 2.394555 1.090382 1.785199 12 H 2.675471 2.397502 2.986237 1.090384 1.785192 13 C 2.491868 3.425099 2.708501 2.470709 2.685576 14 H 2.706764 3.688667 2.463814 2.685310 3.020056 15 H 3.428820 4.234782 3.689604 2.686853 2.439902 16 H 2.722800 3.716804 3.072483 3.414890 3.680276 17 C 1.459882 2.106769 2.106642 3.771333 4.580674 18 N 2.619363 3.174041 3.173928 4.868143 5.600596 11 12 13 14 15 11 H 0.000000 12 H 1.789882 0.000000 13 C 2.691391 3.416393 0.000000 14 H 2.443929 3.682571 1.090454 0.000000 15 H 3.030732 3.678907 1.089735 1.786993 0.000000 16 H 3.684077 4.241085 1.089670 1.788976 1.787868 17 C 4.034058 4.035868 2.940546 3.281541 3.931694 18 N 5.149473 5.151657 3.676884 4.057597 4.613918 16 17 18 16 H 0.000000 17 C 2.583478 0.000000 18 N 3.003571 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765300 1.7564097 1.7397076 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046908745 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 off. 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= 0.000262 -0.000066 0.000922 Rot= 1.000000 0.000238 0.000255 -0.000007 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393760944 A.U. after 9 cycles NFock= 9 Conv=0.69D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024661 0.000012421 -0.000013843 2 6 0.000054181 -0.000007336 -0.000012049 3 1 0.000006262 0.000009766 0.000001067 4 1 0.000007712 -0.000006516 -0.000014540 5 1 0.000000128 0.000000048 0.000003726 6 6 -0.000003525 -0.000005847 0.000008073 7 1 0.000001240 0.000000389 0.000004052 8 1 0.000002515 0.000000089 0.000000015 9 6 -0.000004115 0.000007621 0.000007575 10 1 -0.000005912 0.000002600 0.000000639 11 1 -0.000002240 -0.000005648 0.000003336 12 1 -0.000001097 0.000001199 -0.000009031 13 6 -0.000019676 -0.000032057 0.000023873 14 1 0.000002896 0.000001614 -0.000005869 15 1 0.000006882 0.000002722 0.000002811 16 1 0.000008230 -0.000002748 0.000010865 17 6 -0.000029442 0.000023514 -0.000013156 18 7 0.000000622 -0.000001831 0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054181 RMS 0.000012826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068762 RMS 0.000013294 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.03D-07 DEPred=-3.28D-07 R= 3.14D-01 Trust test= 3.14D-01 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00221 0.00230 0.00230 0.00408 0.04542 Eigenvalues --- 0.04646 0.04872 0.04872 0.05041 0.05705 Eigenvalues --- 0.05786 0.05808 0.05814 0.05855 0.05892 Eigenvalues --- 0.05973 0.06273 0.13035 0.14559 0.15564 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16349 Eigenvalues --- 0.22501 0.29745 0.30927 0.31171 0.32138 Eigenvalues --- 0.34362 0.34409 0.34668 0.34761 0.34765 Eigenvalues --- 0.34773 0.34835 0.34844 0.34847 0.34851 Eigenvalues --- 0.34920 0.36991 1.28039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.73768327D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59296 0.40704 Iteration 1 RMS(Cart)= 0.00133763 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86108 -0.00007 -0.00008 -0.00001 -0.00009 2.86099 R2 2.88445 0.00000 0.00002 -0.00003 -0.00001 2.88443 R3 2.85650 0.00000 -0.00003 0.00004 0.00001 2.85651 R4 2.86080 0.00003 0.00000 0.00005 0.00005 2.86085 R5 2.06063 0.00001 0.00000 0.00000 0.00001 2.06064 R6 2.05916 0.00001 0.00000 0.00002 0.00002 2.05918 R7 2.05929 0.00000 0.00000 0.00000 0.00001 2.05930 R8 2.06648 0.00000 0.00003 -0.00004 -0.00001 2.06647 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75878 0.00001 0.00003 -0.00003 0.00000 2.75878 R11 2.05925 0.00000 -0.00001 0.00001 0.00001 2.05925 R12 2.06052 0.00000 0.00002 -0.00003 -0.00001 2.06051 R13 2.06053 0.00000 0.00004 -0.00006 -0.00002 2.06051 R14 2.06066 0.00000 0.00000 0.00001 0.00001 2.06067 R15 2.05930 0.00000 0.00002 -0.00003 -0.00001 2.05929 R16 2.05918 -0.00001 0.00000 -0.00002 -0.00002 2.05916 R17 2.19135 0.00000 0.00000 -0.00001 0.00000 2.19134 A1 1.92170 -0.00003 -0.00009 -0.00003 -0.00012 1.92158 A2 1.91113 0.00001 -0.00011 0.00015 0.00004 1.91117 A3 1.91373 0.00000 0.00001 -0.00003 -0.00002 1.91370 A4 1.88440 0.00000 -0.00010 0.00014 0.00004 1.88445 A5 1.92150 0.00003 0.00009 0.00008 0.00017 1.92167 A6 1.91112 -0.00001 0.00021 -0.00032 -0.00011 1.91102 A7 1.89984 -0.00001 -0.00020 0.00026 0.00006 1.89990 A8 1.90289 -0.00002 -0.00012 0.00012 0.00000 1.90289 A9 1.88995 0.00000 -0.00009 0.00015 0.00006 1.89001 A10 1.92481 0.00001 0.00017 -0.00022 -0.00005 1.92476 A11 1.92161 0.00000 0.00018 -0.00025 -0.00007 1.92154 A12 1.92412 0.00001 0.00006 -0.00005 0.00001 1.92413 A13 1.88109 -0.00001 -0.00016 0.00014 -0.00002 1.88106 A14 1.88096 0.00001 0.00007 -0.00003 0.00004 1.88100 A15 1.94990 0.00001 0.00010 -0.00011 -0.00001 1.94989 A16 1.89773 0.00000 0.00001 -0.00002 -0.00002 1.89771 A17 1.92633 -0.00001 -0.00005 -0.00006 -0.00011 1.92622 A18 1.92616 0.00001 0.00003 0.00009 0.00012 1.92628 A19 1.89293 0.00000 0.00004 -0.00007 -0.00002 1.89291 A20 1.90361 0.00000 0.00013 -0.00019 -0.00005 1.90356 A21 1.90366 -0.00001 -0.00019 0.00024 0.00005 1.90371 A22 1.91886 0.00000 0.00006 -0.00008 -0.00002 1.91884 A23 1.91885 0.00000 -0.00001 0.00002 0.00001 1.91886 A24 1.92547 0.00000 -0.00003 0.00007 0.00004 1.92551 A25 1.89988 -0.00001 -0.00008 0.00008 0.00000 1.89989 A26 1.88995 0.00000 0.00008 -0.00011 -0.00003 1.88992 A27 1.90288 0.00001 -0.00006 0.00015 0.00009 1.90297 A28 1.92160 0.00000 0.00005 -0.00008 -0.00004 1.92156 A29 1.92487 -0.00001 0.00007 -0.00013 -0.00007 1.92480 A30 1.92403 0.00000 -0.00006 0.00010 0.00004 1.92408 A31 3.12405 0.00000 -0.00004 0.00003 -0.00002 3.12404 A32 3.15144 0.00000 0.00005 -0.00003 0.00001 3.15146 D1 -1.03595 0.00001 0.00052 -0.00080 -0.00028 -1.03623 D2 1.06451 0.00001 0.00053 -0.00084 -0.00031 1.06420 D3 -3.12492 0.00001 0.00048 -0.00074 -0.00027 -3.12519 D4 1.03336 0.00000 0.00028 -0.00055 -0.00028 1.03308 D5 3.13382 0.00000 0.00028 -0.00059 -0.00031 3.13351 D6 -1.05561 0.00000 0.00023 -0.00049 -0.00026 -1.05587 D7 3.13056 -0.00001 0.00047 -0.00087 -0.00040 3.13016 D8 -1.05216 -0.00001 0.00047 -0.00091 -0.00043 -1.05259 D9 1.04159 -0.00001 0.00042 -0.00080 -0.00039 1.04121 D10 1.06111 0.00001 0.00121 0.00099 0.00219 1.06330 D11 3.10643 0.00000 0.00117 0.00101 0.00218 3.10861 D12 -1.05797 0.00003 0.00132 0.00103 0.00235 -1.05562 D13 -1.02453 0.00001 0.00146 0.00073 0.00219 -1.02234 D14 1.02079 0.00000 0.00142 0.00076 0.00218 1.02296 D15 3.13957 0.00003 0.00157 0.00078 0.00235 -3.14126 D16 -3.11005 0.00001 0.00122 0.00098 0.00220 -3.10786 D17 -1.06474 0.00000 0.00118 0.00101 0.00218 -1.06255 D18 1.05405 0.00002 0.00133 0.00103 0.00236 1.05641 D19 1.05008 0.00000 -0.00020 -0.00056 -0.00076 1.04932 D20 3.13966 0.00000 -0.00003 -0.00080 -0.00083 3.13883 D21 -1.03952 0.00000 -0.00010 -0.00068 -0.00079 -1.04030 D22 -3.14079 -0.00002 -0.00044 -0.00042 -0.00086 3.14154 D23 -1.05121 -0.00002 -0.00026 -0.00066 -0.00093 -1.05214 D24 1.05280 -0.00002 -0.00034 -0.00054 -0.00089 1.05191 D25 -1.04872 0.00001 -0.00027 -0.00042 -0.00069 -1.04940 D26 1.04087 0.00001 -0.00010 -0.00066 -0.00076 1.04011 D27 -3.13831 0.00001 -0.00017 -0.00054 -0.00072 -3.13903 D28 -3.13067 -0.00001 -0.00015 -0.00055 -0.00070 -3.13136 D29 -1.04169 -0.00001 -0.00009 -0.00066 -0.00076 -1.04244 D30 1.05196 -0.00001 -0.00015 -0.00052 -0.00067 1.05129 D31 1.03572 0.00001 -0.00010 -0.00055 -0.00064 1.03508 D32 3.12471 0.00000 -0.00004 -0.00066 -0.00070 3.12401 D33 -1.06483 0.00001 -0.00010 -0.00052 -0.00062 -1.06545 D34 -1.03346 0.00000 -0.00015 -0.00058 -0.00073 -1.03419 D35 1.05552 -0.00001 -0.00010 -0.00069 -0.00079 1.05473 D36 -3.13402 0.00000 -0.00015 -0.00055 -0.00071 -3.13472 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.005981 0.000060 NO RMS Displacement 0.001338 0.000040 NO Predicted change in Energy=-1.579161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.687831 -2.945944 -0.007419 2 6 0 -5.201629 -2.943616 0.015378 3 1 0 -5.552594 -1.911215 0.009429 4 1 0 -5.570965 -3.473160 -0.862436 5 1 0 -5.530721 -3.445734 0.924828 6 6 0 -3.180969 -2.229940 -1.256520 7 1 0 -3.539369 -1.197524 -1.218138 8 1 0 -2.088151 -2.223964 -1.217548 9 6 0 -3.163815 -2.203650 1.200613 10 1 0 -3.521352 -2.708604 2.097640 11 1 0 -2.073693 -2.212080 1.178602 12 1 0 -3.535150 -1.178710 1.177775 13 6 0 -3.180586 -4.372130 0.016764 14 1 0 -2.090230 -4.358526 0.010561 15 1 0 -3.543948 -4.848846 0.926831 16 1 0 -3.556789 -4.898000 -0.860329 17 6 0 -3.642270 -2.882752 -2.478115 18 7 0 -4.019878 -3.417062 -3.435516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513971 0.000000 3 H 2.132671 1.090442 0.000000 4 H 2.134293 1.089671 1.788898 0.000000 5 H 2.124881 1.089735 1.786947 1.787927 0.000000 6 C 1.526376 2.492013 2.707179 2.722679 3.428960 7 H 2.131865 2.708045 2.463605 3.071225 3.689475 8 H 2.131817 3.425165 3.688584 3.717068 4.234830 9 C 1.511600 2.470834 2.685275 3.414996 2.687206 10 H 2.124928 2.685959 3.020330 3.680694 2.440577 11 H 2.133224 3.416463 3.682423 4.241117 3.679313 12 H 2.133333 2.691322 2.443701 3.683952 3.030789 13 C 1.513899 2.474928 3.417978 2.700936 2.684385 14 H 2.132614 3.418010 4.239964 3.696148 3.675058 15 H 2.124750 2.684874 3.675045 3.033610 2.432281 16 H 2.134280 2.700366 3.696025 2.467201 3.031875 17 C 2.471923 2.941567 3.283458 2.584350 3.932329 18 N 3.476213 3.678228 4.060104 3.004956 4.614767 6 7 8 9 10 6 C 0.000000 7 H 1.093529 0.000000 8 H 1.093529 1.777531 0.000000 9 C 2.457333 2.646448 2.646690 0.000000 10 H 3.405197 3.643908 3.644093 1.089710 0.000000 11 H 2.675107 2.986954 2.396223 1.090377 1.785184 12 H 2.675130 2.395990 2.987296 1.090374 1.785194 13 C 2.492034 3.425176 2.707685 2.470644 2.685793 14 H 2.706674 3.688040 2.462643 2.685572 3.020969 15 H 3.428913 4.234744 3.688863 2.686357 2.439660 16 H 2.723371 3.717775 3.071639 3.414883 3.680257 17 C 1.459882 2.106686 2.106731 3.771357 4.580664 18 N 2.619361 3.173958 3.174025 4.868152 5.600559 11 12 13 14 15 11 H 0.000000 12 H 1.789892 0.000000 13 C 2.690891 3.416371 0.000000 14 H 2.443732 3.682583 1.090458 0.000000 15 H 3.029451 3.678715 1.089730 1.786969 0.000000 16 H 3.683880 4.241161 1.089660 1.788931 1.787882 17 C 4.035073 4.034942 2.942078 3.283328 3.933046 18 N 5.150699 5.150498 3.678968 4.060214 4.615906 16 17 18 16 H 0.000000 17 C 2.585684 0.000000 18 N 3.006529 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765921 1.7564073 1.7397052 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9049192589 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 off. 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= -0.000334 0.000288 -0.001064 Rot= 1.000000 -0.000132 -0.000180 -0.000007 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761063 A.U. after 9 cycles NFock= 9 Conv=0.48D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000032774 0.000010636 -0.000003148 2 6 0.000011935 -0.000007566 0.000004297 3 1 0.000012797 0.000011848 -0.000001805 4 1 0.000008230 -0.000003587 0.000001489 5 1 0.000005922 -0.000000919 0.000004194 6 6 0.000000868 -0.000009417 0.000008517 7 1 -0.000005792 0.000003634 0.000005494 8 1 0.000001263 0.000002609 -0.000000870 9 6 0.000004351 -0.000005682 0.000005127 10 1 -0.000001858 0.000002841 -0.000001046 11 1 0.000003781 0.000004078 0.000001371 12 1 -0.000007006 0.000003553 -0.000008192 13 6 -0.000005941 -0.000010914 0.000000531 14 1 0.000000258 0.000005398 -0.000001213 15 1 -0.000001445 -0.000003130 -0.000000777 16 1 -0.000003252 0.000002162 -0.000003457 17 6 0.000009065 -0.000003337 -0.000010686 18 7 -0.000000403 -0.000002207 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032774 RMS 0.000007196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038895 RMS 0.000007241 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.18D-07 DEPred=-1.58D-07 R= 7.49D-01 Trust test= 7.49D-01 RLast= 7.53D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00218 0.00230 0.00237 0.00526 0.04538 Eigenvalues --- 0.04688 0.04872 0.04873 0.05103 0.05700 Eigenvalues --- 0.05795 0.05808 0.05835 0.05863 0.05922 Eigenvalues --- 0.05959 0.06275 0.14542 0.14712 0.15738 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16603 Eigenvalues --- 0.22663 0.29720 0.30921 0.31147 0.32091 Eigenvalues --- 0.34406 0.34439 0.34674 0.34761 0.34767 Eigenvalues --- 0.34831 0.34832 0.34847 0.34851 0.34896 Eigenvalues --- 0.34941 0.37069 1.28037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.04091242D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62238 0.22213 0.15550 Iteration 1 RMS(Cart)= 0.00032651 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86099 -0.00004 0.00000 -0.00010 -0.00009 2.86090 R2 2.88443 0.00000 0.00001 -0.00002 -0.00001 2.88442 R3 2.85651 0.00000 -0.00002 0.00001 0.00000 2.85651 R4 2.86085 0.00000 -0.00002 0.00003 0.00001 2.86086 R5 2.06064 0.00001 0.00000 0.00002 0.00001 2.06065 R6 2.05918 0.00000 -0.00001 0.00001 0.00000 2.05918 R7 2.05930 0.00000 0.00000 0.00001 0.00000 2.05930 R8 2.06647 0.00001 0.00002 0.00000 0.00001 2.06648 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75878 0.00001 0.00001 0.00001 0.00002 2.75879 R11 2.05925 0.00000 -0.00001 0.00000 0.00000 2.05925 R12 2.06051 0.00000 0.00001 0.00000 0.00001 2.06052 R13 2.06051 0.00001 0.00002 -0.00001 0.00001 2.06052 R14 2.06067 0.00000 0.00000 0.00001 0.00000 2.06067 R15 2.05929 0.00000 0.00001 -0.00001 0.00000 2.05929 R16 2.05916 0.00000 0.00001 0.00000 0.00001 2.05916 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00001 0.00001 -0.00001 0.00000 1.92158 A2 1.91117 -0.00001 -0.00006 0.00000 -0.00006 1.91111 A3 1.91370 0.00000 0.00001 -0.00002 -0.00001 1.91370 A4 1.88445 -0.00001 -0.00006 0.00001 -0.00005 1.88440 A5 1.92167 0.00000 -0.00003 0.00004 0.00001 1.92168 A6 1.91102 0.00001 0.00012 -0.00003 0.00009 1.91111 A7 1.89990 -0.00002 -0.00010 -0.00001 -0.00011 1.89979 A8 1.90289 -0.00001 -0.00005 0.00001 -0.00004 1.90286 A9 1.89001 -0.00001 -0.00006 0.00003 -0.00003 1.88998 A10 1.92476 0.00001 0.00008 -0.00001 0.00007 1.92483 A11 1.92154 0.00001 0.00009 -0.00003 0.00006 1.92160 A12 1.92413 0.00001 0.00002 0.00002 0.00004 1.92417 A13 1.88106 -0.00001 -0.00005 -0.00001 -0.00007 1.88100 A14 1.88100 0.00000 0.00001 0.00000 0.00001 1.88101 A15 1.94989 0.00001 0.00004 0.00001 0.00005 1.94995 A16 1.89771 0.00000 0.00001 -0.00001 0.00000 1.89771 A17 1.92622 0.00000 0.00002 0.00000 0.00002 1.92623 A18 1.92628 -0.00001 -0.00003 0.00002 -0.00002 1.92626 A19 1.89291 0.00000 0.00003 -0.00001 0.00002 1.89293 A20 1.90356 0.00001 0.00007 -0.00002 0.00005 1.90361 A21 1.90371 -0.00002 -0.00009 0.00000 -0.00010 1.90361 A22 1.91884 0.00000 0.00003 0.00000 0.00003 1.91887 A23 1.91886 0.00000 -0.00001 0.00001 0.00000 1.91886 A24 1.92551 0.00000 -0.00003 0.00003 0.00000 1.92551 A25 1.89989 -0.00001 -0.00003 -0.00001 -0.00004 1.89985 A26 1.88992 0.00001 0.00004 0.00000 0.00004 1.88996 A27 1.90297 -0.00001 -0.00006 0.00002 -0.00004 1.90294 A28 1.92156 0.00000 0.00003 0.00000 0.00003 1.92159 A29 1.92480 0.00000 0.00005 -0.00004 0.00001 1.92481 A30 1.92408 0.00000 -0.00004 0.00004 0.00000 1.92407 A31 3.12404 0.00000 -0.00001 -0.00003 -0.00004 3.12400 A32 3.15146 0.00000 0.00001 0.00001 0.00002 3.15148 D1 -1.03623 0.00000 0.00031 0.00010 0.00040 -1.03583 D2 1.06420 0.00000 0.00032 0.00008 0.00040 1.06460 D3 -3.12519 0.00000 0.00028 0.00013 0.00041 -3.12478 D4 1.03308 0.00000 0.00021 0.00010 0.00031 1.03339 D5 3.13351 0.00000 0.00022 0.00009 0.00031 3.13383 D6 -1.05587 0.00000 0.00019 0.00014 0.00032 -1.05555 D7 3.13016 0.00000 0.00033 0.00006 0.00039 3.13055 D8 -1.05259 0.00000 0.00034 0.00004 0.00039 -1.05220 D9 1.04121 0.00001 0.00031 0.00009 0.00040 1.04160 D10 1.06330 0.00000 -0.00037 -0.00020 -0.00056 1.06274 D11 3.10861 -0.00001 -0.00038 -0.00022 -0.00059 3.10801 D12 -1.05562 -0.00001 -0.00038 -0.00019 -0.00057 -1.05620 D13 -1.02234 0.00000 -0.00027 -0.00020 -0.00047 -1.02281 D14 1.02296 0.00000 -0.00028 -0.00022 -0.00050 1.02247 D15 -3.14126 0.00000 -0.00029 -0.00019 -0.00048 3.14144 D16 -3.10786 0.00000 -0.00036 -0.00019 -0.00056 -3.10842 D17 -1.06255 -0.00001 -0.00037 -0.00022 -0.00059 -1.06314 D18 1.05641 -0.00001 -0.00038 -0.00019 -0.00057 1.05584 D19 1.04932 0.00000 0.00021 -0.00026 -0.00005 1.04927 D20 3.13883 0.00000 0.00030 -0.00028 0.00003 3.13886 D21 -1.04030 0.00000 0.00026 -0.00026 0.00000 -1.04031 D22 3.14154 0.00000 0.00016 -0.00026 -0.00011 3.14143 D23 -1.05214 0.00000 0.00025 -0.00028 -0.00003 -1.05217 D24 1.05191 0.00000 0.00020 -0.00026 -0.00006 1.05186 D25 -1.04940 0.00000 0.00016 -0.00022 -0.00006 -1.04947 D26 1.04011 0.00000 0.00025 -0.00024 0.00001 1.04012 D27 -3.13903 0.00000 0.00020 -0.00022 -0.00002 -3.13904 D28 -3.13136 0.00000 0.00021 -0.00022 -0.00002 -3.13138 D29 -1.04244 0.00000 0.00025 -0.00023 0.00002 -1.04242 D30 1.05129 0.00000 0.00020 -0.00018 0.00002 1.05131 D31 1.03508 0.00000 0.00021 -0.00023 -0.00002 1.03506 D32 3.12401 0.00000 0.00025 -0.00024 0.00001 3.12402 D33 -1.06545 0.00000 0.00020 -0.00019 0.00001 -1.06544 D34 -1.03419 0.00000 0.00022 -0.00025 -0.00003 -1.03423 D35 1.05473 0.00000 0.00026 -0.00026 0.00000 1.05473 D36 -3.13472 0.00000 0.00021 -0.00021 0.00000 -3.13472 Item Value Threshold Converged? Maximum Force 0.000039 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.001395 0.000060 NO RMS Displacement 0.000327 0.000040 NO Predicted change in Energy=-1.938248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.687875 -2.945963 -0.007406 2 6 0 -5.201620 -2.943535 0.015555 3 1 0 -5.552415 -1.911070 0.009336 4 1 0 -5.571045 -3.473321 -0.862073 5 1 0 -5.530613 -3.445363 0.925203 6 6 0 -3.181097 -2.229861 -1.256480 7 1 0 -3.539942 -1.197590 -1.218173 8 1 0 -2.088286 -2.223420 -1.217332 9 6 0 -3.163761 -2.203712 1.200608 10 1 0 -3.521296 -2.708627 2.097655 11 1 0 -2.073635 -2.212129 1.178566 12 1 0 -3.535114 -1.178770 1.177720 13 6 0 -3.180730 -4.372193 0.016590 14 1 0 -2.090375 -4.358624 0.010253 15 1 0 -3.544023 -4.849013 0.926631 16 1 0 -3.557070 -4.897916 -0.860536 17 6 0 -3.641902 -2.882909 -2.478146 18 7 0 -4.019139 -3.417442 -3.435571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513921 0.000000 3 H 2.132555 1.090449 0.000000 4 H 2.134219 1.089669 1.788946 0.000000 5 H 2.124816 1.089737 1.786993 1.787953 0.000000 6 C 1.526372 2.491971 2.706856 2.722793 3.428908 7 H 2.131818 2.707690 2.462900 3.071016 3.689081 8 H 2.131824 3.425117 3.688152 3.717267 4.234763 9 C 1.511598 2.470741 2.685225 3.414905 2.686919 10 H 2.124937 2.685854 3.020367 3.680519 2.440242 11 H 2.133263 3.416408 3.682342 4.241072 3.679097 12 H 2.133268 2.691146 2.443540 3.683848 3.030384 13 C 1.513904 2.474886 3.417904 2.700672 2.684500 14 H 2.132588 3.417946 4.239840 3.695914 3.675108 15 H 2.124787 2.684871 3.675129 3.033284 2.432442 16 H 2.134259 2.700312 3.695853 2.466895 3.032103 17 C 2.471972 2.941929 3.283611 2.584932 3.932731 18 N 3.476254 3.678738 4.060477 3.005731 4.615374 6 7 8 9 10 6 C 0.000000 7 H 1.093536 0.000000 8 H 1.093531 1.777536 0.000000 9 C 2.457288 2.646562 2.646407 0.000000 10 H 3.405168 3.643939 3.643910 1.089708 0.000000 11 H 2.675114 2.987256 2.395970 1.090381 1.785204 12 H 2.674968 2.395972 2.986784 1.090381 1.785198 13 C 2.492046 3.425168 2.707993 2.470728 2.685939 14 H 2.706643 3.688145 2.462939 2.685657 3.021138 15 H 3.428942 4.234748 3.689104 2.686500 2.439891 16 H 2.723351 3.717608 3.072061 3.414929 3.680375 17 C 1.459891 2.106711 2.106728 3.771361 4.580707 18 N 2.619370 3.173992 3.174030 4.868158 5.600612 11 12 13 14 15 11 H 0.000000 12 H 1.789902 0.000000 13 C 2.691046 3.416396 0.000000 14 H 2.443907 3.682625 1.090458 0.000000 15 H 3.029632 3.678832 1.089731 1.786988 0.000000 16 H 3.684015 4.241110 1.089663 1.788939 1.787884 17 C 4.034966 4.034954 2.941828 3.282850 3.932894 18 N 5.150536 5.150571 3.678572 4.059514 4.615619 16 17 18 16 H 0.000000 17 C 2.585365 0.000000 18 N 3.006013 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766429 1.7564027 1.7396832 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9055765647 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 off. 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= 0.000071 -0.000071 0.000396 Rot= 1.000000 0.000017 0.000042 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761081 A.U. after 8 cycles NFock= 8 Conv=0.50D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010957 0.000000874 -0.000003129 2 6 0.000008520 -0.000000762 -0.000001344 3 1 -0.000001283 0.000000936 0.000000129 4 1 -0.000000672 0.000000607 0.000000020 5 1 -0.000001481 0.000000277 -0.000000842 6 6 0.000001666 -0.000003045 0.000002661 7 1 -0.000000270 0.000000402 0.000000141 8 1 0.000000366 -0.000000006 -0.000000671 9 6 0.000004391 0.000000618 0.000002479 10 1 -0.000000512 0.000001169 -0.000000693 11 1 -0.000000070 0.000001003 0.000000285 12 1 -0.000001406 0.000001201 -0.000001412 13 6 0.000001606 -0.000004323 0.000001534 14 1 0.000000285 0.000000290 0.000000050 15 1 -0.000001015 0.000001503 0.000000741 16 1 0.000000110 0.000001351 -0.000000213 17 6 0.000000234 -0.000001255 0.000000421 18 7 0.000000487 -0.000000841 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010957 RMS 0.000002352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005252 RMS 0.000001056 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= -1.89D-08 DEPred=-1.94D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.01D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00216 0.00230 0.00259 0.00528 0.04535 Eigenvalues --- 0.04655 0.04871 0.04874 0.05154 0.05686 Eigenvalues --- 0.05793 0.05805 0.05829 0.05846 0.05884 Eigenvalues --- 0.05957 0.06278 0.14506 0.14659 0.15702 Eigenvalues --- 0.15827 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16835 Eigenvalues --- 0.22770 0.29196 0.30411 0.31011 0.31712 Eigenvalues --- 0.34383 0.34409 0.34663 0.34742 0.34762 Eigenvalues --- 0.34777 0.34831 0.34844 0.34850 0.34867 Eigenvalues --- 0.34899 0.37047 1.28036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.40543480D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89810 0.05894 0.02623 0.01673 Iteration 1 RMS(Cart)= 0.00005266 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 2.86090 -0.00001 0.00001 -0.00003 -0.00002 2.86088 R2 2.88442 0.00000 0.00000 -0.00001 -0.00001 2.88441 R3 2.85651 0.00000 0.00000 0.00001 0.00001 2.85652 R4 2.86086 0.00000 0.00000 0.00001 0.00001 2.86087 R5 2.06065 0.00000 0.00000 0.00001 0.00000 2.06065 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.06648 0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75879 0.00000 0.00000 0.00000 0.00000 2.75880 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R15 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 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 1.91111 0.00000 0.00000 0.00001 0.00001 1.91111 A3 1.91370 0.00000 0.00000 0.00000 0.00001 1.91370 A4 1.88440 0.00000 0.00000 -0.00001 -0.00001 1.88439 A5 1.92168 0.00000 0.00000 0.00000 -0.00001 1.92168 A6 1.91111 0.00000 0.00000 0.00000 0.00001 1.91112 A7 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A8 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A9 1.88998 0.00000 0.00000 0.00001 0.00001 1.88998 A10 1.92483 0.00000 0.00000 -0.00001 0.00000 1.92482 A11 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92160 A12 1.92417 0.00000 0.00000 0.00000 0.00000 1.92416 A13 1.88100 0.00000 0.00000 -0.00001 -0.00001 1.88099 A14 1.88101 0.00000 0.00000 0.00001 0.00001 1.88102 A15 1.94995 0.00000 0.00000 0.00000 0.00000 1.94994 A16 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A17 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A18 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A19 1.89293 0.00000 0.00000 0.00000 0.00000 1.89293 A20 1.90361 0.00000 0.00000 0.00001 0.00001 1.90362 A21 1.90361 0.00000 0.00000 -0.00002 -0.00002 1.90360 A22 1.91887 0.00000 0.00000 0.00001 0.00001 1.91888 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A25 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A26 1.88996 0.00000 0.00000 -0.00001 0.00000 1.88996 A27 1.90294 0.00000 0.00000 -0.00001 -0.00001 1.90292 A28 1.92159 0.00000 0.00000 0.00001 0.00001 1.92160 A29 1.92481 0.00000 0.00000 -0.00001 0.00000 1.92481 A30 1.92407 0.00000 0.00000 0.00001 0.00001 1.92408 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15148 0.00000 0.00000 -0.00001 -0.00001 3.15147 D1 -1.03583 0.00000 -0.00001 -0.00013 -0.00014 -1.03596 D2 1.06460 0.00000 -0.00001 -0.00013 -0.00014 1.06447 D3 -3.12478 0.00000 -0.00001 -0.00012 -0.00013 -3.12491 D4 1.03339 0.00000 -0.00001 -0.00014 -0.00015 1.03325 D5 3.13383 0.00000 -0.00001 -0.00014 -0.00015 3.13368 D6 -1.05555 0.00000 -0.00001 -0.00014 -0.00015 -1.05570 D7 3.13055 0.00000 0.00000 -0.00013 -0.00013 3.13042 D8 -1.05220 0.00000 0.00000 -0.00013 -0.00013 -1.05233 D9 1.04160 0.00000 -0.00001 -0.00012 -0.00013 1.04147 D10 1.06274 0.00000 0.00001 -0.00003 -0.00001 1.06272 D11 3.10801 0.00000 0.00001 -0.00003 -0.00001 3.10800 D12 -1.05620 0.00000 0.00001 -0.00002 -0.00001 -1.05620 D13 -1.02281 0.00000 0.00001 -0.00003 -0.00001 -1.02282 D14 1.02247 0.00000 0.00002 -0.00003 -0.00001 1.02245 D15 3.14144 0.00000 0.00001 -0.00002 -0.00001 3.14144 D16 -3.10842 0.00000 0.00001 -0.00002 -0.00001 -3.10843 D17 -1.06314 0.00000 0.00001 -0.00003 -0.00001 -1.06315 D18 1.05584 0.00000 0.00001 -0.00002 0.00000 1.05583 D19 1.04927 0.00000 0.00003 0.00000 0.00003 1.04930 D20 3.13886 0.00000 0.00003 0.00001 0.00005 3.13890 D21 -1.04031 0.00000 0.00003 0.00001 0.00004 -1.04026 D22 3.14143 0.00000 0.00003 0.00000 0.00003 3.14146 D23 -1.05217 0.00000 0.00003 0.00001 0.00004 -1.05213 D24 1.05186 0.00000 0.00003 0.00001 0.00004 1.05189 D25 -1.04947 0.00000 0.00002 -0.00001 0.00002 -1.04945 D26 1.04012 0.00000 0.00003 0.00000 0.00003 1.04015 D27 -3.13904 0.00000 0.00003 0.00000 0.00003 -3.13902 D28 -3.13138 0.00000 0.00003 -0.00001 0.00002 -3.13136 D29 -1.04242 0.00000 0.00003 0.00000 0.00003 -1.04239 D30 1.05131 0.00000 0.00002 0.00001 0.00003 1.05134 D31 1.03506 0.00000 0.00003 0.00000 0.00002 1.03508 D32 3.12402 0.00000 0.00003 0.00000 0.00003 3.12405 D33 -1.06544 0.00000 0.00002 0.00001 0.00003 -1.06540 D34 -1.03423 0.00000 0.00003 0.00001 0.00004 -1.03419 D35 1.05473 0.00000 0.00003 0.00002 0.00005 1.05478 D36 -3.13472 0.00000 0.00002 0.00002 0.00005 -3.13467 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000251 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-5.566095D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.687879 -2.945967 -0.007402 2 6 0 -5.201614 -2.943530 0.015555 3 1 0 -5.552403 -1.911061 0.009469 4 1 0 -5.571044 -3.473199 -0.862141 5 1 0 -5.530622 -3.445470 0.925136 6 6 0 -3.181097 -2.229879 -1.256475 7 1 0 -3.539954 -1.197610 -1.218172 8 1 0 -2.088286 -2.223425 -1.217330 9 6 0 -3.163752 -2.203695 1.200600 10 1 0 -3.521261 -2.708607 2.097658 11 1 0 -2.073626 -2.212077 1.178541 12 1 0 -3.535140 -1.178765 1.177701 13 6 0 -3.180735 -4.372201 0.016597 14 1 0 -2.090378 -4.358631 0.010284 15 1 0 -3.544057 -4.849024 0.926625 16 1 0 -3.557054 -4.897903 -0.860549 17 6 0 -3.641899 -2.882939 -2.478137 18 7 0 -4.019137 -3.417473 -3.435560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513911 0.000000 3 H 2.132549 1.090451 0.000000 4 H 2.134212 1.089669 1.788946 0.000000 5 H 2.124813 1.089737 1.786990 1.787949 0.000000 6 C 1.526366 2.491956 2.706908 2.722717 3.428900 7 H 2.131807 2.707662 2.462938 3.070894 3.689093 8 H 2.131828 3.425108 3.688185 3.717216 4.234764 9 C 1.511604 2.470742 2.685160 3.414908 2.686998 10 H 2.124942 2.685875 3.020291 3.680574 2.440350 11 H 2.133276 3.416411 3.682286 4.241078 3.679170 12 H 2.133260 2.691117 2.443435 3.683787 3.030460 13 C 1.513907 2.474885 3.417905 2.700734 2.684444 14 H 2.132590 3.417942 4.239837 3.695964 3.675064 15 H 2.124786 2.684855 3.675086 3.033357 2.432366 16 H 2.134252 2.700317 3.695887 2.466970 3.032030 17 C 2.471967 2.941918 3.283710 2.584850 3.932681 18 N 3.476251 3.678733 4.060592 3.005663 4.615305 6 7 8 9 10 6 C 0.000000 7 H 1.093538 0.000000 8 H 1.093531 1.777537 0.000000 9 C 2.457276 2.646544 2.646394 0.000000 10 H 3.405158 3.643925 3.643894 1.089707 0.000000 11 H 2.675091 2.987221 2.395942 1.090381 1.785208 12 H 2.674958 2.395952 2.986783 1.090383 1.785197 13 C 2.492039 3.425160 2.707999 2.470742 2.685948 14 H 2.706646 3.688147 2.462955 2.685653 3.021115 15 H 3.428934 4.234737 3.689116 2.686532 2.439922 16 H 2.723317 3.717574 3.072036 3.414935 3.680393 17 C 1.459892 2.106713 2.106729 3.771353 4.580704 18 N 2.619371 3.173991 3.174032 4.868154 5.600614 11 12 13 14 15 11 H 0.000000 12 H 1.789905 0.000000 13 C 2.691085 3.416401 0.000000 14 H 2.443931 3.682628 1.090459 0.000000 15 H 3.029706 3.678847 1.089731 1.786994 0.000000 16 H 3.684034 4.241100 1.089663 1.788939 1.787890 17 C 4.034951 4.034942 2.941815 3.282853 3.932870 18 N 5.150526 5.150558 3.678562 4.059523 4.615593 16 17 18 16 H 0.000000 17 C 2.585318 0.000000 18 N 3.005973 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766457 1.7564093 1.7396895 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9059475523 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 off. 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= 0.000011 -0.000016 -0.000030 Rot= 1.000000 0.000003 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761082 A.U. after 7 cycles NFock= 7 Conv=0.29D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003116 0.000000566 -0.000001359 2 6 0.000003649 0.000000563 -0.000000063 3 1 -0.000000758 -0.000000102 -0.000000653 4 1 -0.000000633 -0.000000379 0.000000101 5 1 -0.000001035 0.000000643 -0.000000288 6 6 0.000000537 -0.000000474 0.000000616 7 1 0.000000498 -0.000000101 -0.000001087 8 1 0.000000038 -0.000000405 -0.000000200 9 6 0.000000800 0.000001009 0.000001340 10 1 -0.000000677 0.000000637 -0.000000075 11 1 -0.000000569 -0.000000037 -0.000000251 12 1 -0.000000069 0.000000397 -0.000000438 13 6 0.000000901 -0.000001909 0.000001195 14 1 -0.000000288 0.000000104 0.000000485 15 1 -0.000000290 0.000000788 0.000000506 16 1 -0.000000136 -0.000000075 0.000000573 17 6 0.000000559 -0.000000187 -0.000000399 18 7 0.000000588 -0.000001039 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001412 RMS 0.000000430 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= -4.44D-10 DEPred=-5.57D-10 R= 7.97D-01 Trust test= 7.97D-01 RLast= 4.42D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00210 0.00230 0.00347 0.00528 0.04542 Eigenvalues --- 0.04771 0.04873 0.04908 0.05081 0.05688 Eigenvalues --- 0.05756 0.05796 0.05814 0.05865 0.05912 Eigenvalues --- 0.05992 0.06280 0.13954 0.14686 0.14807 Eigenvalues --- 0.15800 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.16227 0.17141 Eigenvalues --- 0.23049 0.27654 0.30361 0.31198 0.31795 Eigenvalues --- 0.34352 0.34422 0.34666 0.34732 0.34767 Eigenvalues --- 0.34811 0.34841 0.34849 0.34868 0.34893 Eigenvalues --- 0.34950 0.37039 1.28034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.97850968D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.92688 0.13735 -0.03323 -0.01731 -0.01369 Iteration 1 RMS(Cart)= 0.00001722 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 2.86088 0.00000 0.00000 0.00000 -0.00001 2.86087 R2 2.88441 0.00000 0.00000 0.00000 0.00000 2.88442 R3 2.85652 0.00000 0.00000 0.00001 0.00001 2.85652 R4 2.86087 0.00000 0.00000 0.00000 0.00001 2.86088 R5 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05931 R8 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R15 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A2 1.91111 0.00000 0.00000 0.00000 0.00000 1.91112 A3 1.91370 0.00000 0.00000 0.00000 0.00000 1.91371 A4 1.88439 0.00000 0.00000 0.00000 0.00000 1.88438 A5 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A6 1.91112 0.00000 0.00000 0.00000 -0.00001 1.91111 A7 1.89979 0.00000 0.00000 0.00001 0.00001 1.89980 A8 1.90286 0.00000 0.00000 0.00000 0.00001 1.90286 A9 1.88998 0.00000 0.00000 0.00000 0.00001 1.88999 A10 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.92160 0.00000 0.00000 0.00000 -0.00001 1.92159 A12 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A13 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A14 1.88102 0.00000 0.00000 0.00000 0.00000 1.88103 A15 1.94994 0.00000 0.00000 0.00000 0.00000 1.94995 A16 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A17 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A18 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A19 1.89293 0.00000 0.00000 0.00000 0.00000 1.89293 A20 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A21 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A22 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.92551 0.00000 0.00000 0.00000 0.00000 1.92552 A25 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A26 1.88996 0.00000 0.00000 0.00000 0.00000 1.88995 A27 1.90292 0.00000 0.00000 -0.00001 0.00000 1.90292 A28 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A29 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A30 1.92408 0.00000 0.00000 0.00000 0.00000 1.92409 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15147 0.00000 0.00000 0.00000 0.00000 3.15147 D1 -1.03596 0.00000 0.00001 0.00001 0.00002 -1.03594 D2 1.06447 0.00000 0.00001 0.00002 0.00002 1.06449 D3 -3.12491 0.00000 0.00001 0.00001 0.00002 -3.12489 D4 1.03325 0.00000 0.00001 0.00001 0.00002 1.03327 D5 3.13368 0.00000 0.00001 0.00001 0.00002 3.13370 D6 -1.05570 0.00000 0.00002 0.00001 0.00002 -1.05568 D7 3.13042 0.00000 0.00001 0.00001 0.00002 3.13044 D8 -1.05233 0.00000 0.00001 0.00001 0.00002 -1.05231 D9 1.04147 0.00000 0.00001 0.00001 0.00002 1.04149 D10 1.06272 0.00000 -0.00001 0.00000 0.00000 1.06272 D11 3.10800 0.00000 -0.00001 0.00001 0.00000 3.10800 D12 -1.05620 0.00000 -0.00001 0.00000 0.00000 -1.05621 D13 -1.02282 0.00000 -0.00001 0.00000 -0.00001 -1.02283 D14 1.02245 0.00000 -0.00001 0.00000 -0.00001 1.02245 D15 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D16 -3.10843 0.00000 -0.00001 0.00001 0.00000 -3.10843 D17 -1.06315 0.00000 -0.00001 0.00001 0.00000 -1.06315 D18 1.05583 0.00000 -0.00001 0.00001 0.00000 1.05583 D19 1.04930 0.00000 -0.00002 0.00000 -0.00003 1.04928 D20 3.13890 0.00000 -0.00003 0.00000 -0.00003 3.13888 D21 -1.04026 0.00000 -0.00002 0.00000 -0.00003 -1.04029 D22 3.14146 0.00000 -0.00002 0.00000 -0.00002 3.14144 D23 -1.05213 0.00000 -0.00002 0.00000 -0.00002 -1.05215 D24 1.05189 0.00000 -0.00002 0.00000 -0.00002 1.05187 D25 -1.04945 0.00000 -0.00002 -0.00001 -0.00003 -1.04948 D26 1.04015 0.00000 -0.00002 0.00000 -0.00003 1.04012 D27 -3.13902 0.00000 -0.00002 -0.00001 -0.00002 -3.13904 D28 -3.13136 0.00000 -0.00002 -0.00001 -0.00003 -3.13139 D29 -1.04239 0.00000 -0.00002 -0.00001 -0.00003 -1.04242 D30 1.05134 0.00000 -0.00002 -0.00001 -0.00003 1.05131 D31 1.03508 0.00000 -0.00002 -0.00002 -0.00004 1.03504 D32 3.12405 0.00000 -0.00002 -0.00001 -0.00004 3.12401 D33 -1.06540 0.00000 -0.00002 -0.00002 -0.00003 -1.06544 D34 -1.03419 0.00000 -0.00002 -0.00001 -0.00003 -1.03422 D35 1.05478 0.00000 -0.00002 0.00000 -0.00003 1.05475 D36 -3.13467 0.00000 -0.00002 -0.00001 -0.00003 -3.13470 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000065 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-7.484640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.687884 -2.945967 -0.007403 2 6 0 -5.201614 -2.943533 0.015557 3 1 0 -5.552414 -1.911067 0.009453 4 1 0 -5.571050 -3.473220 -0.862126 5 1 0 -5.530625 -3.445456 0.925147 6 6 0 -3.181099 -2.229876 -1.256474 7 1 0 -3.539957 -1.197606 -1.218173 8 1 0 -2.088288 -2.223418 -1.217326 9 6 0 -3.163752 -2.203698 1.200602 10 1 0 -3.521281 -2.708600 2.097659 11 1 0 -2.073627 -2.212104 1.178550 12 1 0 -3.535121 -1.178761 1.177695 13 6 0 -3.180734 -4.372202 0.016596 14 1 0 -2.090378 -4.358629 0.010249 15 1 0 -3.544030 -4.849013 0.926640 16 1 0 -3.557077 -4.897912 -0.860535 17 6 0 -3.641892 -2.882932 -2.478141 18 7 0 -4.019118 -3.417464 -3.435570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513906 0.000000 3 H 2.132551 1.090452 0.000000 4 H 2.134212 1.089669 1.788943 0.000000 5 H 2.124814 1.089737 1.786986 1.787945 0.000000 6 C 1.526367 2.491957 2.706907 2.722735 3.428903 7 H 2.131810 2.707667 2.462941 3.070917 3.689094 8 H 2.131829 3.425108 3.688186 3.717231 4.234767 9 C 1.511606 2.470743 2.685177 3.414911 2.686992 10 H 2.124943 2.685863 3.020292 3.680560 2.440329 11 H 2.133276 3.416408 3.682306 4.241078 3.679159 12 H 2.133263 2.691130 2.443468 3.683805 3.030466 13 C 1.513910 2.474885 3.417909 2.700729 2.684458 14 H 2.132592 3.417940 4.239841 3.695953 3.675082 15 H 2.124786 2.684867 3.675101 3.033365 2.432393 16 H 2.134253 2.700303 3.695875 2.466949 3.032026 17 C 2.471970 2.941928 3.283709 2.584879 3.932699 18 N 3.476256 3.678748 4.060593 3.005698 4.615332 6 7 8 9 10 6 C 0.000000 7 H 1.093538 0.000000 8 H 1.093531 1.777535 0.000000 9 C 2.457277 2.646550 2.646392 0.000000 10 H 3.405158 3.643925 3.643898 1.089707 0.000000 11 H 2.675098 2.987242 2.395948 1.090381 1.785208 12 H 2.674948 2.395947 2.986764 1.090383 1.785197 13 C 2.492041 3.425165 2.708002 2.470742 2.685957 14 H 2.706630 3.688138 2.462939 2.685665 3.021151 15 H 3.428933 4.234739 3.689109 2.686514 2.439912 16 H 2.723333 3.717588 3.072061 3.414935 3.680391 17 C 1.459892 2.106711 2.106727 3.771357 4.580708 18 N 2.619371 3.173990 3.174028 4.868159 5.600621 11 12 13 14 15 11 H 0.000000 12 H 1.789906 0.000000 13 C 2.691068 3.416402 0.000000 14 H 2.443926 3.682630 1.090459 0.000000 15 H 3.029659 3.678839 1.089731 1.786996 0.000000 16 H 3.684028 4.241102 1.089663 1.788938 1.787892 17 C 4.034955 4.034940 2.941821 3.282829 3.932886 18 N 5.150528 5.150559 3.678569 4.059495 4.615617 16 17 18 16 H 0.000000 17 C 2.585341 0.000000 18 N 3.005996 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766419 1.7564043 1.7396843 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057249164 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 off. 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= -0.000003 0.000005 0.000026 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761082 A.U. after 6 cycles NFock= 6 Conv=0.46D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000456 0.000000475 -0.000000316 2 6 0.000000759 0.000000548 -0.000000295 3 1 0.000000093 0.000000097 -0.000000704 4 1 -0.000000003 -0.000000169 -0.000000276 5 1 -0.000000251 0.000000343 -0.000000102 6 6 0.000000085 -0.000000177 -0.000000129 7 1 0.000000330 -0.000000373 -0.000000594 8 1 0.000000202 -0.000000547 0.000000167 9 6 -0.000000164 0.000000747 0.000000352 10 1 -0.000000469 0.000000629 -0.000000081 11 1 -0.000000312 0.000000216 -0.000000114 12 1 -0.000000044 0.000000335 -0.000000436 13 6 0.000000178 -0.000000461 0.000000410 14 1 -0.000000346 0.000000047 0.000000786 15 1 -0.000000396 0.000000296 0.000000545 16 1 -0.000000080 -0.000000285 0.000000655 17 6 0.000000353 -0.000000764 0.000000059 18 7 0.000000522 -0.000000958 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000958 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000757 RMS 0.000000138 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= -8.34D-11 DEPred=-7.48D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.37D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.00232 0.00351 0.00528 0.04714 Eigenvalues --- 0.04766 0.04873 0.04916 0.05111 0.05699 Eigenvalues --- 0.05750 0.05795 0.05815 0.05865 0.05918 Eigenvalues --- 0.05984 0.06280 0.12829 0.14590 0.14788 Eigenvalues --- 0.15823 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16133 0.16444 0.16548 Eigenvalues --- 0.23467 0.26020 0.30432 0.31138 0.31883 Eigenvalues --- 0.34371 0.34419 0.34671 0.34736 0.34780 Eigenvalues --- 0.34821 0.34845 0.34850 0.34890 0.34896 Eigenvalues --- 0.34939 0.37040 1.28033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.65314977D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.01609 -0.01281 -0.00273 0.00030 -0.00085 Iteration 1 RMS(Cart)= 0.00000288 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 2.86087 0.00000 0.00000 0.00000 0.00000 2.86086 R2 2.88442 0.00000 0.00000 0.00000 0.00000 2.88441 R3 2.85652 0.00000 0.00000 0.00000 0.00000 2.85652 R4 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R5 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R8 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R15 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A2 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A3 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A4 1.88438 0.00000 0.00000 0.00000 0.00000 1.88439 A5 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A6 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A7 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A8 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A9 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A10 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A14 1.88103 0.00000 0.00000 0.00000 0.00000 1.88102 A15 1.94995 0.00000 0.00000 0.00000 0.00000 1.94995 A16 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A17 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A18 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A19 1.89293 0.00000 0.00000 0.00000 0.00000 1.89292 A20 1.90362 0.00000 0.00000 0.00000 0.00000 1.90361 A21 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A22 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A25 1.89985 0.00000 0.00000 0.00000 0.00000 1.89984 A26 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A27 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A28 1.92160 0.00000 0.00000 0.00000 0.00000 1.92161 A29 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A30 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15147 0.00000 0.00000 0.00000 0.00000 3.15147 D1 -1.03594 0.00000 0.00000 0.00000 0.00000 -1.03594 D2 1.06449 0.00000 0.00000 0.00000 0.00000 1.06449 D3 -3.12489 0.00000 0.00000 0.00000 0.00000 -3.12489 D4 1.03327 0.00000 0.00000 0.00000 0.00000 1.03327 D5 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D6 -1.05568 0.00000 0.00000 0.00000 0.00000 -1.05567 D7 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D8 -1.05231 0.00000 0.00000 0.00000 0.00000 -1.05231 D9 1.04149 0.00000 0.00000 0.00000 0.00000 1.04149 D10 1.06272 0.00000 0.00000 0.00000 0.00000 1.06272 D11 3.10800 0.00000 0.00000 0.00000 0.00000 3.10800 D12 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05620 D13 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D14 1.02245 0.00000 0.00000 0.00000 0.00000 1.02245 D15 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D16 -3.10843 0.00000 0.00000 0.00000 0.00000 -3.10843 D17 -1.06315 0.00000 0.00000 0.00000 0.00000 -1.06315 D18 1.05583 0.00000 0.00000 0.00000 0.00000 1.05583 D19 1.04928 0.00000 0.00000 0.00000 0.00000 1.04927 D20 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D21 -1.04029 0.00000 0.00000 0.00000 0.00000 -1.04029 D22 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D23 -1.05215 0.00000 0.00000 0.00000 0.00000 -1.05215 D24 1.05187 0.00000 0.00000 0.00000 0.00000 1.05187 D25 -1.04948 0.00000 0.00000 0.00000 0.00000 -1.04948 D26 1.04012 0.00000 0.00000 0.00000 0.00000 1.04012 D27 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D28 -3.13139 0.00000 0.00000 0.00001 0.00000 -3.13139 D29 -1.04242 0.00000 0.00000 0.00001 0.00000 -1.04242 D30 1.05131 0.00000 0.00000 0.00001 0.00000 1.05132 D31 1.03504 0.00000 0.00000 0.00001 0.00001 1.03505 D32 3.12401 0.00000 0.00000 0.00001 0.00001 3.12402 D33 -1.06544 0.00000 0.00000 0.00001 0.00001 -1.06543 D34 -1.03422 0.00000 0.00000 0.00001 0.00000 -1.03422 D35 1.05475 0.00000 0.00000 0.00000 0.00000 1.05475 D36 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-4.728936D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5264 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5116 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5139 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,17) 1.4599 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0987 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.4989 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.6473 -DE/DX = 0.0 ! ! A4 A(6,1,9) 107.9672 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.104 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.4987 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8506 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.0261 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2885 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2839 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.099 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.246 -DE/DX = 0.0 ! ! A13 A(1,6,7) 107.7729 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.7748 -DE/DX = 0.0 ! ! A15 A(1,6,17) 111.7238 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.7306 -DE/DX = 0.0 ! ! A17 A(7,6,17) 110.3649 -DE/DX = 0.0 ! ! A18 A(8,6,17) 110.3666 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.4566 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.0692 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.068 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9437 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9425 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3239 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.8531 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.2864 -DE/DX = 0.0 ! ! A27 A(1,13,16) 109.0293 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.0999 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.2834 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.2421 -DE/DX = 0.0 ! ! A31 L(6,17,18,4,-1) 178.9921 -DE/DX = 0.0 ! ! A32 L(6,17,18,4,-2) 180.5662 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.3551 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.9909 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.0429 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 59.2019 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) 179.5479 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) -60.4858 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 179.3608 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -60.2932 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 59.673 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.8893 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 178.075 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -60.5161 -DE/DX = 0.0 ! ! D13 D(9,1,6,7) -58.6038 -DE/DX = 0.0 ! ! D14 D(9,1,6,8) 58.5818 -DE/DX = 0.0 ! ! D15 D(9,1,6,17) 179.9907 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -178.0998 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) -60.9141 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 60.4947 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 60.1191 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 179.8443 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -59.6041 -DE/DX = 0.0 ! ! D22 D(6,1,9,10) 179.9911 -DE/DX = 0.0 ! ! D23 D(6,1,9,11) -60.2836 -DE/DX = 0.0 ! ! D24 D(6,1,9,12) 60.2679 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -60.1306 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 59.5947 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -179.8538 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) -179.4154 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -59.7264 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) 60.2358 -DE/DX = 0.0 ! ! D31 D(6,1,13,14) 59.3037 -DE/DX = 0.0 ! ! D32 D(6,1,13,15) 178.9927 -DE/DX = 0.0 ! ! D33 D(6,1,13,16) -61.0451 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -59.2564 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 60.4326 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) -179.6052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.687884 -2.945967 -0.007403 2 6 0 -5.201614 -2.943533 0.015557 3 1 0 -5.552414 -1.911067 0.009453 4 1 0 -5.571050 -3.473220 -0.862126 5 1 0 -5.530625 -3.445456 0.925147 6 6 0 -3.181099 -2.229876 -1.256474 7 1 0 -3.539957 -1.197606 -1.218173 8 1 0 -2.088288 -2.223418 -1.217326 9 6 0 -3.163752 -2.203698 1.200602 10 1 0 -3.521281 -2.708600 2.097659 11 1 0 -2.073627 -2.212104 1.178550 12 1 0 -3.535121 -1.178761 1.177695 13 6 0 -3.180734 -4.372202 0.016596 14 1 0 -2.090378 -4.358629 0.010249 15 1 0 -3.544030 -4.849013 0.926640 16 1 0 -3.557077 -4.897912 -0.860535 17 6 0 -3.641892 -2.882932 -2.478141 18 7 0 -4.019118 -3.417464 -3.435570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513906 0.000000 3 H 2.132551 1.090452 0.000000 4 H 2.134212 1.089669 1.788943 0.000000 5 H 2.124814 1.089737 1.786986 1.787945 0.000000 6 C 1.526367 2.491957 2.706907 2.722735 3.428903 7 H 2.131810 2.707667 2.462941 3.070917 3.689094 8 H 2.131829 3.425108 3.688186 3.717231 4.234767 9 C 1.511606 2.470743 2.685177 3.414911 2.686992 10 H 2.124943 2.685863 3.020292 3.680560 2.440329 11 H 2.133276 3.416408 3.682306 4.241078 3.679159 12 H 2.133263 2.691130 2.443468 3.683805 3.030466 13 C 1.513910 2.474885 3.417909 2.700729 2.684458 14 H 2.132592 3.417940 4.239841 3.695953 3.675082 15 H 2.124786 2.684867 3.675101 3.033365 2.432393 16 H 2.134253 2.700303 3.695875 2.466949 3.032026 17 C 2.471970 2.941928 3.283709 2.584879 3.932699 18 N 3.476256 3.678748 4.060593 3.005698 4.615332 6 7 8 9 10 6 C 0.000000 7 H 1.093538 0.000000 8 H 1.093531 1.777535 0.000000 9 C 2.457277 2.646550 2.646392 0.000000 10 H 3.405158 3.643925 3.643898 1.089707 0.000000 11 H 2.675098 2.987242 2.395948 1.090381 1.785208 12 H 2.674948 2.395947 2.986764 1.090383 1.785197 13 C 2.492041 3.425165 2.708002 2.470742 2.685957 14 H 2.706630 3.688138 2.462939 2.685665 3.021151 15 H 3.428933 4.234739 3.689109 2.686514 2.439912 16 H 2.723333 3.717588 3.072061 3.414935 3.680391 17 C 1.459892 2.106711 2.106727 3.771357 4.580708 18 N 2.619371 3.173990 3.174028 4.868159 5.600621 11 12 13 14 15 11 H 0.000000 12 H 1.789906 0.000000 13 C 2.691068 3.416402 0.000000 14 H 2.443926 3.682630 1.090459 0.000000 15 H 3.029659 3.678839 1.089731 1.786996 0.000000 16 H 3.684028 4.241102 1.089663 1.788938 1.787892 17 C 4.034955 4.034940 2.941821 3.282829 3.932886 18 N 5.150528 5.150559 3.678569 4.059495 4.615617 16 17 18 16 H 0.000000 17 C 2.585341 0.000000 18 N 3.005996 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766419 1.7564043 1.7396843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63650 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25281 1.26098 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34490 1.37104 1.45171 1.52359 Alpha virt. eigenvalues -- 1.55029 1.60005 1.60937 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65755 1.66702 1.68697 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92029 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16831 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47904 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67451 2.71157 Alpha virt. eigenvalues -- 2.71236 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97322 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853272 0.229818 -0.029745 -0.027987 -0.028145 0.221236 2 C 0.229818 4.953260 0.388589 0.387879 0.389955 -0.042362 3 H -0.029745 0.388589 0.497758 -0.021643 -0.022774 -0.001308 4 H -0.027987 0.387879 -0.021643 0.469171 -0.020522 -0.006128 5 H -0.028145 0.389955 -0.022774 -0.020522 0.490763 0.003877 6 C 0.221236 -0.042362 -0.001308 -0.006128 0.003877 5.056407 7 H -0.031024 -0.002917 0.003120 -0.000257 -0.000047 0.386246 8 H -0.031020 0.003578 0.000015 0.000103 -0.000144 0.386243 9 C 0.234963 -0.043512 -0.002728 0.003516 -0.002942 -0.045877 10 H -0.028044 -0.003009 -0.000380 -0.000007 0.002965 0.003615 11 H -0.028729 0.003738 0.000012 -0.000174 0.000032 -0.003100 12 H -0.028730 -0.002934 0.003108 0.000025 -0.000404 -0.003096 13 C 0.229810 -0.044240 0.003663 -0.002685 -0.003283 -0.042348 14 H -0.029744 0.003663 -0.000188 0.000029 0.000031 -0.001302 15 H -0.028144 -0.003287 0.000030 -0.000363 0.003274 0.003877 16 H -0.027982 -0.002681 0.000029 0.002661 -0.000364 -0.006124 17 C -0.037541 -0.005730 -0.001202 0.009691 0.000176 0.258827 18 N -0.001096 -0.001584 -0.000019 0.002228 0.000025 -0.080164 7 8 9 10 11 12 1 N -0.031024 -0.031020 0.234963 -0.028044 -0.028729 -0.028730 2 C -0.002917 0.003578 -0.043512 -0.003009 0.003738 -0.002934 3 H 0.003120 0.000015 -0.002728 -0.000380 0.000012 0.003108 4 H -0.000257 0.000103 0.003516 -0.000007 -0.000174 0.000025 5 H -0.000047 -0.000144 -0.002942 0.002965 0.000032 -0.000404 6 C 0.386246 0.386243 -0.045877 0.003615 -0.003100 -0.003096 7 H 0.471663 -0.020932 -0.002248 -0.000018 -0.000470 0.003454 8 H -0.020932 0.471660 -0.002245 -0.000018 0.003454 -0.000471 9 C -0.002248 -0.002245 4.926312 0.391930 0.389360 0.389358 10 H -0.000018 -0.000018 0.391930 0.488270 -0.022244 -0.022245 11 H -0.000470 0.003454 0.389360 -0.022244 0.495950 -0.023094 12 H 0.003454 -0.000471 0.389358 -0.022245 -0.023094 0.495961 13 C 0.003579 -0.002919 -0.043513 -0.003014 -0.002929 0.003738 14 H 0.000016 0.003120 -0.002727 -0.000378 0.003105 0.000011 15 H -0.000144 -0.000047 -0.002942 0.002968 -0.000405 0.000032 16 H 0.000103 -0.000256 0.003515 -0.000007 0.000025 -0.000174 17 C -0.029260 -0.029257 0.004182 -0.000216 0.000126 0.000126 18 N -0.000374 -0.000374 -0.000043 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 N 0.229810 -0.029744 -0.028144 -0.027982 -0.037541 -0.001096 2 C -0.044240 0.003663 -0.003287 -0.002681 -0.005730 -0.001584 3 H 0.003663 -0.000188 0.000030 0.000029 -0.001202 -0.000019 4 H -0.002685 0.000029 -0.000363 0.002661 0.009691 0.002228 5 H -0.003283 0.000031 0.003274 -0.000364 0.000176 0.000025 6 C -0.042348 -0.001302 0.003877 -0.006124 0.258827 -0.080164 7 H 0.003579 0.000016 -0.000144 0.000103 -0.029260 -0.000374 8 H -0.002919 0.003120 -0.000047 -0.000256 -0.029257 -0.000374 9 C -0.043513 -0.002727 -0.002942 0.003515 0.004182 -0.000043 10 H -0.003014 -0.000378 0.002968 -0.000007 -0.000216 0.000000 11 H -0.002929 0.003105 -0.000405 0.000025 0.000126 0.000001 12 H 0.003738 0.000011 0.000032 -0.000174 0.000126 0.000001 13 C 4.953218 0.388591 0.389952 0.387885 -0.005721 -0.001582 14 H 0.388591 0.497746 -0.022773 -0.021643 -0.001206 -0.000019 15 H 0.389952 -0.022773 0.490783 -0.020528 0.000176 0.000025 16 H 0.387885 -0.021643 -0.020528 0.469177 0.009679 0.002225 17 C -0.005721 -0.001206 0.000176 0.009679 4.680694 0.792330 18 N -0.001582 -0.000019 0.000025 0.002225 0.792330 6.682893 Mulliken charges: 1 1 N -0.411167 2 C -0.208224 3 H 0.183660 4 H 0.204463 5 H 0.187527 6 C -0.088520 7 H 0.219510 8 H 0.219509 9 C -0.194358 10 H 0.189830 11 H 0.185341 12 H 0.185334 13 C -0.208200 14 H 0.183670 15 H 0.187515 16 H 0.204458 17 C 0.354123 18 N -0.394471 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411167 2 C 0.367426 6 C 0.350499 9 C 0.366147 13 C 0.367443 17 C 0.354123 18 N -0.394471 Electronic spatial extent (au): = 5310.3324 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -16.9140 Y= -13.0166 Z= 2.2871 Tot= 21.4650 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.8844 YY= 0.5320 ZZ= -45.5990 XY= 45.7496 XZ= -10.6980 YZ= -9.9496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.6119 YY= 7.2595 ZZ= -38.8714 XY= 45.7496 XZ= -10.6980 YZ= -9.9496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 177.8395 YYY= 218.2306 ZZZ= 131.7928 XYY= 7.0825 XXY= -55.9723 XXZ= 77.3261 XZZ= 177.5406 YZZ= 147.6604 YYZ= 68.7691 XYZ= 44.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2326.4459 YYYY= -1814.0389 ZZZZ= -892.7505 XXXY= -608.2802 XXXZ= -552.8474 YYYX= -853.8524 YYYZ= -434.7742 ZZZX= -528.7125 ZZZY= -448.9906 XXYY= -439.5561 XXZZ= -846.1588 YYZZ= -630.9618 XXYZ= -285.5025 YYXZ= -283.7508 ZZXY= -571.9117 N-N= 3.159057249164D+02 E-N=-1.330070427323D+03 KE= 3.033943393479D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ Optimisation Storage needed: 77950 in NPA, 103219 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50012 2 N 1 S Val( 2S) 1.25952 -0.83729 3 N 1 S Ryd( 3S) 0.00071 1.53825 4 N 1 S Ryd( 4S) 0.00001 3.83140 5 N 1 px Val( 2p) 1.35163 -0.51526 6 N 1 px Ryd( 3p) 0.00042 0.81943 7 N 1 py Val( 2p) 1.34780 -0.51517 8 N 1 py Ryd( 3p) 0.00044 0.81258 9 N 1 pz Val( 2p) 1.32417 -0.51402 10 N 1 pz Ryd( 3p) 0.00030 0.76007 11 N 1 dxy Ryd( 3d) 0.00085 1.84128 12 N 1 dxz Ryd( 3d) 0.00082 1.84012 13 N 1 dyz Ryd( 3d) 0.00095 1.97864 14 N 1 dx2y2 Ryd( 3d) 0.00100 2.08342 15 N 1 dz2 Ryd( 3d) 0.00091 2.00489 16 C 2 S Cor( 1S) 1.99946 -10.30174 17 C 2 S Val( 2S) 1.11894 -0.48845 18 C 2 S Ryd( 3S) 0.00134 1.10040 19 C 2 S Ryd( 4S) 0.00001 4.12382 20 C 2 px Val( 2p) 0.76796 -0.27221 21 C 2 px Ryd( 3p) 0.00351 0.39311 22 C 2 py Val( 2p) 1.29097 -0.31205 23 C 2 py Ryd( 3p) 0.00312 0.51852 24 C 2 pz Val( 2p) 1.29654 -0.31298 25 C 2 pz Ryd( 3p) 0.00298 0.52073 26 C 2 dxy Ryd( 3d) 0.00037 1.99257 27 C 2 dxz Ryd( 3d) 0.00036 1.98702 28 C 2 dyz Ryd( 3d) 0.00070 2.18459 29 C 2 dx2y2 Ryd( 3d) 0.00136 2.13405 30 C 2 dz2 Ryd( 3d) 0.00093 2.16928 31 H 3 S Val( 1S) 0.72952 -0.10256 32 H 3 S Ryd( 2S) 0.00050 0.46722 33 H 3 px Ryd( 2p) 0.00013 2.16637 34 H 3 py Ryd( 2p) 0.00032 2.74782 35 H 3 pz Ryd( 2p) 0.00006 2.16326 36 H 4 S Val( 1S) 0.71681 -0.09016 37 H 4 S Ryd( 2S) 0.00062 0.50404 38 H 4 px Ryd( 2p) 0.00013 2.19131 39 H 4 py Ryd( 2p) 0.00013 2.32546 40 H 4 pz Ryd( 2p) 0.00026 2.59591 41 H 5 S Val( 1S) 0.72526 -0.09952 42 H 5 S Ryd( 2S) 0.00048 0.46685 43 H 5 px Ryd( 2p) 0.00012 2.15613 44 H 5 py Ryd( 2p) 0.00012 2.30153 45 H 5 pz Ryd( 2p) 0.00026 2.62210 46 C 6 S Cor( 1S) 1.99915 -10.34206 47 C 6 S Val( 2S) 1.05527 -0.47724 48 C 6 S Ryd( 3S) 0.00201 1.23118 49 C 6 S Ryd( 4S) 0.00004 4.18104 50 C 6 px Val( 2p) 1.24084 -0.34101 51 C 6 px Ryd( 3p) 0.00350 0.61656 52 C 6 py Val( 2p) 1.16247 -0.33384 53 C 6 py Ryd( 3p) 0.00269 0.53665 54 C 6 pz Val( 2p) 0.88397 -0.30717 55 C 6 pz Ryd( 3p) 0.00328 0.46781 56 C 6 dxy Ryd( 3d) 0.00058 1.93796 57 C 6 dxz Ryd( 3d) 0.00070 1.90795 58 C 6 dyz Ryd( 3d) 0.00105 2.00813 59 C 6 dx2y2 Ryd( 3d) 0.00096 2.26053 60 C 6 dz2 Ryd( 3d) 0.00107 2.13318 61 H 7 S Val( 1S) 0.68974 -0.10786 62 H 7 S Ryd( 2S) 0.00091 0.44779 63 H 7 px Ryd( 2p) 0.00008 2.25449 64 H 7 py Ryd( 2p) 0.00037 2.72828 65 H 7 pz Ryd( 2p) 0.00006 2.14792 66 H 8 S Val( 1S) 0.68974 -0.10785 67 H 8 S Ryd( 2S) 0.00091 0.44778 68 H 8 px Ryd( 2p) 0.00040 2.79486 69 H 8 py Ryd( 2p) 0.00006 2.18790 70 H 8 pz Ryd( 2p) 0.00006 2.14789 71 C 9 S Cor( 1S) 1.99946 -10.30720 72 C 9 S Val( 2S) 1.11684 -0.49285 73 C 9 S Ryd( 3S) 0.00127 1.11984 74 C 9 S Ryd( 4S) 0.00001 4.12125 75 C 9 px Val( 2p) 1.22776 -0.31224 76 C 9 px Ryd( 3p) 0.00311 0.49804 77 C 9 py Val( 2p) 1.16651 -0.30769 78 C 9 py Ryd( 3p) 0.00319 0.48276 79 C 9 pz Val( 2p) 0.96006 -0.29233 80 C 9 pz Ryd( 3p) 0.00337 0.44477 81 C 9 dxy Ryd( 3d) 0.00050 1.99760 82 C 9 dxz Ryd( 3d) 0.00056 1.96026 83 C 9 dyz Ryd( 3d) 0.00095 2.07219 84 C 9 dx2y2 Ryd( 3d) 0.00089 2.28164 85 C 9 dz2 Ryd( 3d) 0.00084 2.14911 86 H 10 S Val( 1S) 0.72218 -0.10115 87 H 10 S Ryd( 2S) 0.00046 0.46224 88 H 10 px Ryd( 2p) 0.00008 2.21780 89 H 10 py Ryd( 2p) 0.00010 2.27579 90 H 10 pz Ryd( 2p) 0.00033 2.58498 91 H 11 S Val( 1S) 0.72824 -0.10601 92 H 11 S Ryd( 2S) 0.00051 0.46549 93 H 11 px Ryd( 2p) 0.00040 2.81888 94 H 11 py Ryd( 2p) 0.00005 2.13903 95 H 11 pz Ryd( 2p) 0.00006 2.10638 96 H 12 S Val( 1S) 0.72824 -0.10602 97 H 12 S Ryd( 2S) 0.00051 0.46551 98 H 12 px Ryd( 2p) 0.00008 2.21825 99 H 12 py Ryd( 2p) 0.00037 2.73968 100 H 12 pz Ryd( 2p) 0.00006 2.10634 101 C 13 S Cor( 1S) 1.99946 -10.30174 102 C 13 S Val( 2S) 1.11894 -0.48844 103 C 13 S Ryd( 3S) 0.00134 1.10035 104 C 13 S Ryd( 4S) 0.00001 4.12383 105 C 13 px Val( 2p) 1.23031 -0.30740 106 C 13 px Ryd( 3p) 0.00314 0.50230 107 C 13 py Val( 2p) 0.82865 -0.27685 108 C 13 py Ryd( 3p) 0.00349 0.40935 109 C 13 pz Val( 2p) 1.29651 -0.31298 110 C 13 pz Ryd( 3p) 0.00298 0.52073 111 C 13 dxy Ryd( 3d) 0.00059 1.93946 112 C 13 dxz Ryd( 3d) 0.00045 2.02119 113 C 13 dyz Ryd( 3d) 0.00060 2.15039 114 C 13 dx2y2 Ryd( 3d) 0.00114 2.18721 115 C 13 dz2 Ryd( 3d) 0.00093 2.16927 116 H 14 S Val( 1S) 0.72951 -0.10255 117 H 14 S Ryd( 2S) 0.00050 0.46721 118 H 14 px Ryd( 2p) 0.00039 2.82226 119 H 14 py Ryd( 2p) 0.00006 2.09194 120 H 14 pz Ryd( 2p) 0.00006 2.16328 121 H 15 S Val( 1S) 0.72527 -0.09952 122 H 15 S Ryd( 2S) 0.00048 0.46686 123 H 15 px Ryd( 2p) 0.00008 2.21980 124 H 15 py Ryd( 2p) 0.00016 2.23738 125 H 15 pz Ryd( 2p) 0.00026 2.62259 126 H 16 S Val( 1S) 0.71681 -0.09014 127 H 16 S Ryd( 2S) 0.00062 0.50400 128 H 16 px Ryd( 2p) 0.00008 2.23105 129 H 16 py Ryd( 2p) 0.00018 2.28622 130 H 16 pz Ryd( 2p) 0.00026 2.59537 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83805 -0.32312 133 C 17 S Ryd( 3S) 0.00738 0.93429 134 C 17 S Ryd( 4S) 0.00029 3.48948 135 C 17 px Val( 2p) 0.96014 -0.26062 136 C 17 px Ryd( 3p) 0.00389 0.49298 137 C 17 py Val( 2p) 0.96942 -0.24448 138 C 17 py Ryd( 3p) 0.00545 0.51723 139 C 17 pz Val( 2p) 0.99111 -0.17090 140 C 17 pz Ryd( 3p) 0.01411 0.55899 141 C 17 dxy Ryd( 3d) 0.00020 1.83949 142 C 17 dxz Ryd( 3d) 0.00046 2.21741 143 C 17 dyz Ryd( 3d) 0.00046 2.41286 144 C 17 dx2y2 Ryd( 3d) 0.00035 1.80814 145 C 17 dz2 Ryd( 3d) 0.00059 2.39328 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73395 149 N 18 S Ryd( 4S) 0.00000 3.91901 150 N 18 px Val( 2p) 1.09428 -0.30826 151 N 18 px Ryd( 3p) 0.00054 0.65046 152 N 18 py Val( 2p) 1.12979 -0.31175 153 N 18 py Ryd( 3p) 0.00085 0.64957 154 N 18 pz Val( 2p) 1.34497 -0.32772 155 N 18 pz Ryd( 3p) 0.00132 0.64374 156 N 18 dxy Ryd( 3d) 0.00122 1.66778 157 N 18 dxz Ryd( 3d) 0.00341 1.82668 158 N 18 dyz Ryd( 3d) 0.00376 1.97756 159 N 18 dx2y2 Ryd( 3d) 0.00126 1.63351 160 N 18 dz2 Ryd( 3d) 0.00423 1.88579 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28904 1.99950 5.28313 0.00641 7.28904 C 2 -0.48855 1.99946 4.47442 0.01468 6.48855 H 3 0.26948 0.00000 0.72952 0.00101 0.73052 H 4 0.28206 0.00000 0.71681 0.00113 0.71794 H 5 0.27376 0.00000 0.72526 0.00098 0.72624 C 6 -0.35759 1.99915 4.34255 0.01589 6.35759 H 7 0.30883 0.00000 0.68974 0.00143 0.69117 H 8 0.30883 0.00000 0.68974 0.00143 0.69117 C 9 -0.48531 1.99946 4.47116 0.01468 6.48531 H 10 0.27685 0.00000 0.72218 0.00096 0.72315 H 11 0.27075 0.00000 0.72824 0.00101 0.72925 H 12 0.27074 0.00000 0.72824 0.00101 0.72926 C 13 -0.48855 1.99946 4.47442 0.01468 6.48855 H 14 0.26948 0.00000 0.72951 0.00101 0.73052 H 15 0.27375 0.00000 0.72527 0.00098 0.72625 H 16 0.28206 0.00000 0.71681 0.00113 0.71794 C 17 0.20869 1.99940 3.75873 0.03319 5.79131 N 18 -0.18625 1.99966 5.16585 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.72) H 5 1S( 0.73) C 6 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 7 1S( 0.69) H 8 1S( 0.69) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.72) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98448) BD ( 1) N 1 - C 2 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 -0.0029 0.0011 -0.0081 -0.0012 0.0006 -0.0001 0.0001 -0.0152 0.0086 ( 33.12%) 0.5755* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8911 -0.0394 -0.0013 0.0011 0.0177 -0.0011 -0.0002 0.0015 0.0002 -0.0357 0.0204 2. (1.97747) BD ( 1) N 1 - C 6 ( 64.52%) 0.8033* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.2804 0.0023 0.3962 0.0032 -0.7233 0.0017 0.0049 -0.0090 -0.0127 -0.0017 0.0103 ( 35.48%) 0.5956* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.3074 -0.0083 -0.4345 -0.0117 0.7115 0.0268 0.0130 -0.0181 -0.0256 -0.0046 0.0155 3. (1.98350) BD ( 1) N 1 - C 9 ( 66.64%) 0.8163* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3005 -0.0023 0.4255 -0.0032 0.6901 0.0018 0.0061 0.0086 0.0121 -0.0022 0.0076 ( 33.36%) 0.5776* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3062 -0.0147 -0.4337 -0.0208 -0.7136 -0.0285 0.0121 0.0193 0.0274 -0.0043 0.0191 4. (1.98448) BD ( 1) N 1 - C 13 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2908 0.0011 0.8133 0.0002 -0.0086 -0.0012 0.0100 0.0002 -0.0001 0.0114 0.0086 ( 33.12%) 0.5755* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2959 0.0142 -0.8406 -0.0367 0.0184 -0.0011 0.0223 -0.0003 0.0015 0.0278 0.0204 5. (1.99102) BD ( 1) C 2 - H 3 ( 63.48%) 0.7968* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2585 -0.0240 0.8174 -0.0137 -0.0052 0.0010 -0.0077 -0.0001 -0.0003 -0.0186 -0.0112 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 -0.0201 0.0000 6. (1.98996) BD ( 1) C 2 - H 4 ( 64.14%) 0.8009* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2730 -0.0226 -0.4171 0.0073 -0.6937 0.0144 0.0043 0.0071 0.0162 -0.0043 0.0126 ( 35.86%) 0.5989* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0115 0.0105 0.0175 7. (1.98975) BD ( 1) C 2 - H 5 ( 63.66%) 0.7979* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2430 -0.0224 -0.3963 0.0064 0.7194 -0.0126 0.0033 -0.0060 -0.0160 -0.0042 0.0142 ( 36.34%) 0.6028* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0109 0.0099 -0.0179 8. (1.97039) BD ( 1) C 6 - H 7 ( 65.40%) 0.8087* C 6 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2962 0.0221 0.8053 -0.0022 0.0380 -0.0153 -0.0142 0.0009 0.0012 -0.0122 -0.0102 ( 34.60%) 0.5882* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 -0.0228 0.0011 9. (1.97039) BD ( 1) C 6 - H 8 ( 65.40%) 0.8087* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.8580 -0.0095 -0.0103 0.0201 0.0386 -0.0153 -0.0034 0.0009 0.0013 0.0184 -0.0102 ( 34.60%) 0.5882* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 -0.0020 0.0011 10. (1.98885) BD ( 1) C 6 - C 17 ( 51.35%) 0.7166* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.2829 -0.0066 0.4009 -0.0093 0.6988 0.0124 -0.0078 -0.0129 -0.0183 0.0028 -0.0109 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2163 -0.0045 -0.3066 -0.0063 -0.5816 0.0138 -0.0042 -0.0081 -0.0114 0.0015 -0.0134 11. (1.98974) BD ( 1) C 9 - H 10 ( 63.82%) 0.7988* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2884 0.0146 -0.4073 0.0206 0.6962 0.0082 0.0078 -0.0113 -0.0160 -0.0028 0.0075 ( 36.18%) 0.6015* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0079 -0.0210 12. (1.99104) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8559 -0.0052 -0.0137 0.0128 -0.0344 0.0241 -0.0027 -0.0051 -0.0001 0.0193 -0.0110 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0017 -0.0035 13. (1.99104) BD ( 1) C 9 - H 12 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2983 0.0138 0.8023 -0.0007 -0.0350 0.0241 -0.0142 0.0016 -0.0049 -0.0133 -0.0110 ( 36.45%) 0.6037* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0060 -0.0221 -0.0035 14. (1.99102) BD ( 1) C 13 - H 14 ( 63.48%) 0.7968* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.8568 -0.0049 0.0288 -0.0272 -0.0054 0.0010 0.0057 -0.0003 -0.0002 0.0193 -0.0112 ( 36.52%) 0.6043* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0042 0.0000 15. (1.98975) BD ( 1) C 13 - H 15 ( 63.66%) 0.7979* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2924 0.0135 -0.3607 -0.0190 0.7197 -0.0125 0.0052 -0.0131 -0.0110 0.0012 0.0142 ( 36.34%) 0.6028* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0136 -0.0179 16. (1.98996) BD ( 1) C 13 - H 16 ( 64.14%) 0.8009* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3023 0.0144 -0.3971 -0.0189 -0.6933 0.0144 0.0060 0.0129 0.0121 0.0007 0.0126 ( 35.86%) 0.5988* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0143 0.0175 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2420 -0.0193 -0.3429 -0.0273 -0.5830 -0.0556 0.0050 0.0073 0.0104 -0.0018 0.0076 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2306 0.0030 0.3268 0.0042 0.6204 0.0063 0.0149 0.0274 0.0388 -0.0053 0.0332 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8163 -0.0130 -0.5770 0.0092 0.0005 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8149 0.0117 -0.5760 -0.0083 0.0005 0.0000 0.0115 0.0438 -0.0309 0.0325 0.0000 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4767 -0.0114 0.6740 -0.0161 -0.5628 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4796 0.0078 0.6780 0.0110 -0.5529 -0.0075 0.0272 0.0147 0.0208 -0.0096 -0.0506 20. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99945) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2199 0.0100 -0.3116 0.0141 -0.5514 0.0213 -0.0061 -0.0120 -0.0169 0.0022 -0.0137 28. (0.00075) RY*( 1) N 1 s( 71.77%)p 0.10( 6.94%)d 0.30( 21.28%) 0.0000 0.0011 0.8472 -0.0029 0.0005 0.1153 0.0001 0.1187 -0.0045 0.2050 0.2998 0.0705 0.1737 -0.0875 -0.2831 29. (0.00075) RY*( 2) N 1 s( 0.20%)p99.99( 23.80%)d99.99( 76.00%) 0.0000 0.0001 0.0450 -0.0001 -0.0057 -0.3932 0.0041 0.2885 -0.0002 0.0106 -0.0954 0.6630 -0.4568 -0.3202 -0.0142 30. (0.00068) RY*( 3) N 1 s( 14.55%)p 0.02( 0.23%)d 5.86( 85.22%) 0.0000 0.0008 0.3808 0.0225 0.0042 -0.0213 0.0059 -0.0299 -0.0016 -0.0300 -0.8520 0.0552 0.0783 0.3009 0.1631 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 0.0000 0.0000 0.0004 0.0000 0.0133 0.2586 -0.0094 -0.1823 0.0000 0.0000 0.2642 0.4250 -0.3003 0.7476 0.0005 32. (0.00061) RY*( 5) N 1 s( 5.14%)p 7.61( 39.10%)d10.86( 55.77%) 0.0000 0.0008 0.2237 -0.0363 -0.0079 -0.3066 -0.0113 -0.4341 -0.0086 -0.3291 0.2557 0.1782 0.2533 -0.0903 0.6231 33. (0.00057) RY*( 6) N 1 s( 6.31%)p 0.42( 2.64%)d14.43( 91.04%) 0.0000 0.0000 0.2504 0.0209 -0.0053 0.0781 -0.0074 0.1106 0.0196 0.0875 0.0848 -0.4834 -0.6829 -0.0300 0.4498 34. (0.00040) RY*( 7) N 1 s( 1.66%)p32.20( 53.56%)d26.92( 44.78%) 0.0000 0.0003 0.1157 -0.0570 0.0061 -0.4017 0.0086 -0.5686 0.0033 -0.2252 -0.0524 -0.2287 -0.3246 0.0187 -0.5358 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 0.0000 0.0000 0.0003 0.0000 0.0075 -0.6632 -0.0053 0.4708 0.0000 -0.0040 0.1697 -0.2300 0.1623 0.4800 -0.0008 36. (0.00021) RY*( 9) N 1 s( 0.92%)p99.99( 97.21%)d 2.02( 1.86%) 0.0000 0.0031 0.0955 0.0096 0.0011 0.2493 0.0016 0.3465 0.0033 -0.8888 0.0225 -0.0323 -0.0476 -0.0104 -0.1212 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00309) RY*( 1) C 2 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0011 -0.0283 -0.0206 -0.9534 -0.0009 -0.0184 -0.2863 -0.0173 -0.0028 -0.0382 -0.0707 39. (0.00283) RY*( 2) C 2 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0007 0.0203 -0.0001 -0.0218 0.0229 0.9533 -0.0061 0.2861 0.0872 0.0048 -0.0121 40. (0.00149) RY*( 3) C 2 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0464 -0.6203 0.0003 0.0333 -0.0001 0.0170 0.0193 -0.0293 -0.0108 0.1123 -0.0448 41. (0.00029) RY*( 4) C 2 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1777 -0.0354 0.7650 0.0005 -0.0076 0.0011 -0.0158 0.0121 -0.0227 0.0024 0.1545 -0.1105 42. (0.00001) RY*( 5) C 2 s( 0.64%)p12.96( 8.26%)d99.99( 91.11%) 43. (0.00002) RY*( 6) C 2 s( 1.15%)p 7.56( 8.67%)d78.64( 90.18%) 44. (0.00002) RY*( 7) C 2 s( 4.42%)p 0.11( 0.48%)d21.54( 95.10%) 45. (0.00001) RY*( 8) C 2 s( 0.02%)p19.18( 0.30%)d99.99( 99.69%) 46. (0.00002) RY*( 9) C 2 s( 2.80%)p 0.24( 0.68%)d34.51( 96.53%) 47. (0.00000) RY*(10) C 2 s( 93.67%)p 0.03( 2.37%)d 0.04( 3.96%) 48. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0272 0.0322 -0.0027 49. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 50. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 52. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0335 -0.0180 0.0166 53. (0.00005) RY*( 2) H 4 s( 0.01%)p99.99( 99.99%) 54. (0.00006) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 55. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 56. (0.00048) RY*( 1) H 5 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0266 -0.0169 0.0311 57. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 59. (0.00000) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 60. (0.00384) RY*( 1) C 6 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0001 0.0000 0.0265 0.7788 -0.0187 -0.5503 0.0000 0.0004 -0.0917 0.0970 -0.0687 -0.2591 0.0001 61. (0.00324) RY*( 2) C 6 s( 0.73%)p99.99( 88.44%)d14.90( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0104 -0.3011 -0.0147 -0.4267 0.0094 -0.7819 0.0790 -0.0531 -0.0754 -0.0280 -0.3046 62. (0.00182) RY*( 3) C 6 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0157 0.1786 -0.0222 0.2528 0.0174 -0.0811 0.0848 0.0429 0.0607 -0.0300 -0.0706 63. (0.00064) RY*( 4) C 6 s( 1.70%)p30.64( 51.97%)d27.31( 46.33%) 0.0000 0.0128 0.1262 -0.0294 0.0011 -0.2829 0.0016 -0.4000 -0.0068 0.5288 0.1037 0.2087 0.2945 -0.0370 -0.5665 64. (0.00038) RY*( 5) C 6 s( 1.09%)p 4.73( 5.18%)d85.75( 93.73%) 0.0000 0.0033 0.1045 -0.0020 0.0122 -0.1347 0.0010 -0.1484 -0.0140 0.1060 -0.1496 -0.7935 0.3007 -0.4121 0.1583 65. (0.00037) RY*( 6) C 6 s( 7.17%)p 4.67( 33.52%)d 8.27( 59.30%) 0.0000 0.0084 0.2677 -0.0050 0.0087 -0.2865 0.0186 -0.4217 -0.0358 0.2714 0.0500 -0.0518 -0.6285 0.1642 0.4074 66. (0.00004) RY*( 7) C 6 s( 0.67%)p15.44( 10.30%)d99.99( 89.04%) 67. (0.00003) RY*( 8) C 6 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 68. (0.00001) RY*( 9) C 6 s( 0.33%)p24.45( 8.14%)d99.99( 91.53%) 69. (0.00001) RY*(10) C 6 s( 3.14%)p 0.40( 1.25%)d30.46( 95.61%) 70. (0.00094) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0790 0.0095 -0.1180 71. (0.00005) RY*( 2) H 7 s( 0.51%)p99.99( 99.49%) 72. (0.00005) RY*( 3) H 7 s( 1.28%)p77.02( 98.72%) 73. (0.00001) RY*( 4) H 7 s( 0.29%)p99.99( 99.71%) 74. (0.00094) RY*( 1) H 8 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0354 -0.0713 -0.1180 75. (0.00005) RY*( 2) H 8 s( 0.59%)p99.99( 99.41%) 76. (0.00005) RY*( 3) H 8 s( 1.20%)p82.25( 98.80%) 77. (0.00001) RY*( 4) H 8 s( 0.29%)p99.99( 99.71%) 78. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0100 0.4387 0.0141 0.6195 -0.0156 -0.5782 -0.0637 -0.0722 -0.1017 0.0225 0.2623 79. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0169 0.7758 -0.0119 -0.5488 0.0000 0.0006 -0.0831 -0.1519 0.1073 -0.2347 -0.0002 80. (0.00137) RY*( 3) C 9 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0159 0.2077 -0.0225 0.2941 -0.0344 0.4890 0.0420 0.0595 0.0843 -0.0149 0.0787 81. (0.00027) RY*( 4) C 9 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0124 -0.2774 0.0176 -0.3929 0.0277 -0.6101 0.0376 0.0749 0.1061 -0.0134 0.1069 82. (0.00001) RY*( 5) C 9 s( 0.98%)p 1.21( 1.19%)d99.80( 97.83%) 83. (0.00001) RY*( 6) C 9 s( 1.18%)p 2.56( 3.01%)d81.49( 95.81%) 84. (0.00002) RY*( 7) C 9 s( 2.36%)p 1.10( 2.60%)d40.21( 95.04%) 85. (0.00001) RY*( 8) C 9 s( 0.11%)p47.30( 5.38%)d99.99( 94.50%) 86. (0.00001) RY*( 9) C 9 s( 1.95%)p 3.51( 6.83%)d46.84( 91.22%) 87. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 88. (0.00046) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0107 -0.0151 0.0386 89. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 92. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0400 -0.0025 0.0215 93. (0.00005) RY*( 2) H 11 s( 0.01%)p 1.00( 99.99%) 94. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 95. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 96. (0.00051) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0157 0.0368 0.0215 97. (0.00005) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) 98. (0.00005) RY*( 3) H 12 s( 0.01%)p99.99( 99.99%) 99. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 100. (0.00309) RY*( 1) C 13 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 -0.0198 -0.8894 -0.0058 -0.3446 -0.0010 -0.0196 -0.1985 0.0034 -0.0176 0.2097 -0.0706 101. (0.00283) RY*( 2) C 13 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0070 -0.0035 0.0001 -0.0287 -0.0006 0.0122 0.0229 0.9533 -0.0081 -0.0132 0.2988 0.0002 -0.0125 102. (0.00149) RY*( 3) C 13 s( 59.56%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0153 0.2383 0.0439 -0.5738 -0.0001 0.0177 -0.0556 -0.0004 -0.0313 -0.0995 -0.0448 103. (0.00029) RY*( 4) C 13 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0122 -0.2622 -0.0332 0.7186 0.0011 -0.0163 -0.0877 0.0100 -0.0208 -0.1278 -0.1105 104. (0.00002) RY*( 5) C 13 s( 2.46%)p 1.64( 4.03%)d37.99( 93.51%) 105. (0.00002) RY*( 6) C 13 s( 1.15%)p 7.54( 8.67%)d78.46( 90.19%) 106. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 107. (0.00002) RY*( 8) C 13 s( 2.44%)p 1.91( 4.67%)d38.05( 92.89%) 108. (0.00002) RY*( 9) C 13 s( 2.93%)p 0.25( 0.72%)d32.84( 96.35%) 109. (0.00000) RY*(10) C 13 s( 93.70%)p 0.03( 2.37%)d 0.04( 3.93%) 110. (0.00050) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 -0.0149 -0.0027 111. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 112. (0.00006) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 114. (0.00048) RY*( 1) H 15 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0071 -0.0307 0.0311 115. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 116. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 117. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 118. (0.00062) RY*( 1) H 16 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0059 -0.0376 0.0166 119. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 120. (0.00006) RY*( 3) H 16 s( 0.14%)p99.99( 99.86%) 121. (0.00001) RY*( 4) H 16 s( 0.09%)p99.99( 99.91%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0173 0.2921 -0.0245 0.4139 -0.0557 0.7438 0.0160 0.0338 0.0479 -0.0057 0.0505 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0001 0.0000 -0.0193 -0.7546 0.0136 0.5333 0.0000 -0.0005 -0.0832 -0.2363 0.1669 -0.2345 -0.0002 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0735 0.0074 0.3616 0.0105 0.5110 -0.0354 -0.6334 0.0818 0.0723 0.1021 -0.0290 -0.1756 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.74%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 -0.0112 -0.2646 -0.0158 -0.3745 -0.0260 -0.0781 -0.1202 -0.1152 -0.1629 0.0427 0.2264 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 128. (0.00002) RY*( 7) C 17 s( 27.85%)p 0.10( 2.89%)d 2.49( 69.26%) 129. (0.00001) RY*( 8) C 17 s( 2.46%)p 3.43( 8.42%)d36.29( 89.12%) 130. (0.00000) RY*( 9) C 17 s( 0.44%)p 3.74( 1.63%)d99.99( 97.94%) 131. (0.00001) RY*(10) C 17 s( 1.69%)p 4.85( 8.22%)d53.16( 90.09%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0126 -0.2312 0.0179 -0.3274 0.0290 -0.3299 -0.0022 -0.0302 -0.0429 0.0008 -0.0781 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0007 0.1391 0.0010 0.1975 0.0033 0.7464 0.1382 0.2020 0.2862 -0.0491 0.1673 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.59( 83.27%)d 1.53( 10.12%) 135. (0.00000) RY*( 4) N 18 s( 95.95%)p 0.04( 3.97%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 0.44%)p 3.24( 1.43%)d99.99( 98.13%) 138. (0.00000) RY*( 7) N 18 s( 0.84%)p 4.81( 4.04%)d99.99( 95.12%) 139. (0.00000) RY*( 8) N 18 s( 2.27%)p 4.84( 11.00%)d38.19( 86.73%) 140. (0.00000) RY*( 9) N 18 s( 0.05%)p 5.31( 0.27%)d99.99( 99.68%) 141. (0.00000) RY*(10) N 18 s( 0.49%)p17.95( 8.73%)d99.99( 90.79%) 142. (0.01787) BD*( 1) N 1 - C 2 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.8638 0.0002 0.0029 -0.0011 0.0081 0.0012 -0.0006 0.0001 -0.0001 0.0152 -0.0086 ( 66.88%) -0.8178* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.8911 0.0394 0.0013 -0.0011 -0.0177 0.0011 0.0002 -0.0015 -0.0002 0.0357 -0.0204 143. (0.04331) BD*( 1) N 1 - C 6 ( 35.48%) 0.5956* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.2804 -0.0023 -0.3962 -0.0032 0.7233 -0.0017 -0.0049 0.0090 0.0127 0.0017 -0.0103 ( 64.52%) -0.8033* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 0.3074 0.0083 0.4345 0.0117 -0.7115 -0.0268 -0.0130 0.0181 0.0256 0.0046 -0.0155 144. (0.01630) BD*( 1) N 1 - C 9 ( 33.36%) 0.5776* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.3005 0.0023 -0.4255 0.0032 -0.6901 -0.0018 -0.0061 -0.0086 -0.0121 0.0022 -0.0076 ( 66.64%) -0.8163* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.3062 0.0147 0.4337 0.0208 0.7136 0.0285 -0.0121 -0.0193 -0.0274 0.0043 -0.0191 145. (0.01787) BD*( 1) N 1 - C 13 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2908 -0.0011 -0.8133 -0.0002 0.0086 0.0012 -0.0100 -0.0002 0.0001 -0.0114 -0.0086 ( 66.88%) -0.8178* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.2959 -0.0142 0.8406 0.0367 -0.0184 0.0011 -0.0223 0.0003 -0.0015 -0.0278 -0.0204 146. (0.00443) BD*( 1) C 2 - H 3 ( 36.52%) 0.6043* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2585 0.0240 -0.8174 0.0137 0.0052 -0.0010 0.0077 0.0001 0.0003 0.0186 0.0112 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 0.0201 0.0000 147. (0.00556) BD*( 1) C 2 - H 4 ( 35.86%) 0.5989* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2730 0.0226 0.4171 -0.0073 0.6937 -0.0144 -0.0043 -0.0071 -0.0162 0.0043 -0.0126 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0115 -0.0105 -0.0175 148. (0.00412) BD*( 1) C 2 - H 5 ( 36.34%) 0.6028* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2430 0.0224 0.3963 -0.0064 -0.7194 0.0126 -0.0033 0.0060 0.0160 0.0042 -0.0142 ( 63.66%) -0.7979* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0109 -0.0099 0.0179 149. (0.01270) BD*( 1) C 6 - H 7 ( 34.60%) 0.5882* C 6 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2962 -0.0221 -0.8053 0.0022 -0.0380 0.0153 0.0142 -0.0009 -0.0012 0.0122 0.0102 ( 65.40%) -0.8087* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 0.0228 -0.0011 150. (0.01270) BD*( 1) C 6 - H 8 ( 34.60%) 0.5882* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.8580 0.0095 0.0103 -0.0201 -0.0386 0.0153 0.0034 -0.0009 -0.0013 -0.0184 0.0102 ( 65.40%) -0.8087* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 0.0020 -0.0011 151. (0.02336) BD*( 1) C 6 - C 17 ( 48.65%) 0.6975* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.2829 0.0066 -0.4009 0.0093 -0.6988 -0.0124 0.0078 0.0129 0.0183 -0.0028 0.0109 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2163 0.0045 0.3066 0.0063 0.5816 -0.0138 0.0042 0.0081 0.0114 -0.0015 0.0134 152. (0.00406) BD*( 1) C 9 - H 10 ( 36.18%) 0.6015* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2884 -0.0146 0.4073 -0.0206 -0.6962 -0.0082 -0.0078 0.0113 0.0160 0.0028 -0.0075 ( 63.82%) -0.7988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0079 0.0210 153. (0.00470) BD*( 1) C 9 - H 11 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8559 0.0052 0.0137 -0.0128 0.0344 -0.0241 0.0027 0.0051 0.0001 -0.0193 0.0110 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0017 0.0035 154. (0.00470) BD*( 1) C 9 - H 12 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2983 -0.0138 -0.8023 0.0007 0.0350 -0.0241 0.0142 -0.0016 0.0049 0.0133 0.0110 ( 63.55%) -0.7972* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0060 0.0221 0.0035 155. (0.00443) BD*( 1) C 13 - H 14 ( 36.52%) 0.6043* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.8568 0.0049 -0.0288 0.0272 0.0054 -0.0010 -0.0057 0.0003 0.0002 -0.0193 0.0112 ( 63.48%) -0.7968* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0042 0.0000 156. (0.00412) BD*( 1) C 13 - H 15 ( 36.34%) 0.6028* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2924 -0.0135 0.3607 0.0190 -0.7197 0.0125 -0.0052 0.0131 0.0110 -0.0012 -0.0142 ( 63.66%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0136 0.0179 157. (0.00555) BD*( 1) C 13 - H 16 ( 35.86%) 0.5988* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3023 -0.0144 0.3971 0.0189 0.6933 -0.0144 -0.0060 -0.0129 -0.0121 -0.0007 -0.0126 ( 64.14%) -0.8009* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0143 -0.0175 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2420 -0.0193 -0.3429 -0.0273 -0.5830 -0.0556 0.0050 0.0073 0.0104 -0.0018 0.0076 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2306 0.0030 0.3268 0.0042 0.6204 0.0063 0.0149 0.0274 0.0388 -0.0053 0.0332 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8163 -0.0130 -0.5770 0.0092 0.0005 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8149 0.0117 -0.5760 -0.0083 0.0005 0.0000 0.0115 0.0438 -0.0309 0.0325 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4767 -0.0114 0.6740 -0.0161 -0.5628 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4796 0.0078 0.6780 0.0110 -0.5529 -0.0075 0.0272 0.0147 0.0208 -0.0096 -0.0506 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - C 6 144.9 54.7 -- -- -- 36.5 234.7 1.4 17. BD ( 1) C 17 - N 18 145.7 234.8 144.6 234.8 1.0 32.9 54.8 1.5 18. BD ( 2) C 17 - N 18 145.7 234.8 90.0 324.7 90.0 90.0 324.7 90.0 19. BD ( 3) C 17 - N 18 145.7 234.8 124.4 54.7 90.0 123.6 54.7 89.2 27. LP ( 1) N 18 -- -- 145.5 234.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 60. RY*( 1) C 6 1.22 1.81 0.042 1. BD ( 1) N 1 - C 2 / 79. RY*( 2) C 9 0.95 1.60 0.035 1. BD ( 1) N 1 - C 2 /100. RY*( 1) C 13 1.27 1.59 0.040 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.56 0.94 0.021 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 9 0.71 0.96 0.023 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 13 0.64 0.96 0.022 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 6 - H 8 0.99 1.17 0.030 1. BD ( 1) N 1 - C 2 /153. BD*( 1) C 9 - H 11 1.06 1.18 0.032 1. BD ( 1) N 1 - C 2 /155. BD*( 1) C 13 - H 14 1.01 1.19 0.031 2. BD ( 1) N 1 - C 6 / 39. RY*( 2) C 2 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 / 78. RY*( 1) C 9 1.30 1.60 0.041 2. BD ( 1) N 1 - C 6 /101. RY*( 2) C 13 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 /124. RY*( 3) C 17 0.61 1.62 0.028 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.53 0.97 0.020 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 13 0.53 0.97 0.020 2. BD ( 1) N 1 - C 6 /148. BD*( 1) C 2 - H 5 0.95 1.19 0.030 2. BD ( 1) N 1 - C 6 /152. BD*( 1) C 9 - H 10 0.97 1.19 0.031 2. BD ( 1) N 1 - C 6 /156. BD*( 1) C 13 - H 15 0.95 1.19 0.030 2. BD ( 1) N 1 - C 6 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 2. BD ( 1) N 1 - C 6 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 3. BD ( 1) N 1 - C 9 / 39. RY*( 2) C 2 0.82 1.60 0.032 3. BD ( 1) N 1 - C 9 / 61. RY*( 2) C 6 1.13 1.57 0.038 3. BD ( 1) N 1 - C 9 /101. RY*( 2) C 13 0.82 1.60 0.032 3. BD ( 1) N 1 - C 9 /142. BD*( 1) N 1 - C 2 0.68 0.97 0.023 3. BD ( 1) N 1 - C 9 /143. BD*( 1) N 1 - C 6 0.71 0.94 0.023 3. BD ( 1) N 1 - C 9 /145. BD*( 1) N 1 - C 13 0.68 0.97 0.023 3. BD ( 1) N 1 - C 9 /147. BD*( 1) C 2 - H 4 1.05 1.20 0.032 3. BD ( 1) N 1 - C 9 /151. BD*( 1) C 6 - C 17 1.59 1.18 0.039 3. BD ( 1) N 1 - C 9 /157. BD*( 1) C 13 - H 16 1.05 1.20 0.032 4. BD ( 1) N 1 - C 13 / 38. RY*( 1) C 2 1.27 1.59 0.040 4. BD ( 1) N 1 - C 13 / 60. RY*( 1) C 6 1.22 1.81 0.042 4. BD ( 1) N 1 - C 13 / 79. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) N 1 - C 13 /142. BD*( 1) N 1 - C 2 0.64 0.96 0.022 4. BD ( 1) N 1 - C 13 /143. BD*( 1) N 1 - C 6 0.56 0.94 0.021 4. BD ( 1) N 1 - C 13 /144. BD*( 1) N 1 - C 9 0.71 0.96 0.023 4. BD ( 1) N 1 - C 13 /146. BD*( 1) C 2 - H 3 1.01 1.19 0.031 4. BD ( 1) N 1 - C 13 /149. BD*( 1) C 6 - H 7 0.99 1.17 0.030 4. BD ( 1) N 1 - C 13 /154. BD*( 1) C 9 - H 12 1.06 1.18 0.032 5. BD ( 1) C 2 - H 3 /145. BD*( 1) N 1 - C 13 2.59 0.77 0.040 6. BD ( 1) C 2 - H 4 /144. BD*( 1) N 1 - C 9 2.58 0.76 0.040 7. BD ( 1) C 2 - H 5 /143. BD*( 1) N 1 - C 6 3.00 0.74 0.042 8. BD ( 1) C 6 - H 7 /123. RY*( 2) C 17 1.12 1.45 0.036 8. BD ( 1) C 6 - H 7 /145. BD*( 1) N 1 - C 13 2.64 0.78 0.041 8. BD ( 1) C 6 - H 7 /151. BD*( 1) C 6 - C 17 0.97 0.99 0.028 8. BD ( 1) C 6 - H 7 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 8. BD ( 1) C 6 - H 7 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 8. BD ( 1) C 6 - H 7 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 9. BD ( 1) C 6 - H 8 /123. RY*( 2) C 17 1.12 1.45 0.036 9. BD ( 1) C 6 - H 8 /142. BD*( 1) N 1 - C 2 2.64 0.78 0.041 9. BD ( 1) C 6 - H 8 /151. BD*( 1) C 6 - C 17 0.97 0.99 0.028 9. BD ( 1) C 6 - H 8 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 9. BD ( 1) C 6 - H 8 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 9. BD ( 1) C 6 - H 8 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 10. BD ( 1) C 6 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 10. BD ( 1) C 6 - C 17 /144. BD*( 1) N 1 - C 9 1.53 0.96 0.034 10. BD ( 1) C 6 - C 17 /149. BD*( 1) C 6 - H 7 0.61 1.16 0.024 10. BD ( 1) C 6 - C 17 /150. BD*( 1) C 6 - H 8 0.61 1.16 0.024 10. BD ( 1) C 6 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 11. BD ( 1) C 9 - H 10 /143. BD*( 1) N 1 - C 6 2.64 0.74 0.040 12. BD ( 1) C 9 - H 11 /142. BD*( 1) N 1 - C 2 2.55 0.77 0.040 13. BD ( 1) C 9 - H 12 /145. BD*( 1) N 1 - C 13 2.55 0.77 0.040 14. BD ( 1) C 13 - H 14 /142. BD*( 1) N 1 - C 2 2.59 0.77 0.040 15. BD ( 1) C 13 - H 15 /143. BD*( 1) N 1 - C 6 3.00 0.74 0.042 16. BD ( 1) C 13 - H 16 /144. BD*( 1) N 1 - C 9 2.58 0.76 0.040 17. BD ( 1) C 17 - N 18 / 62. RY*( 3) C 6 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /151. BD*( 1) C 6 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /149. BD*( 1) C 6 - H 7 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /150. BD*( 1) C 6 - H 8 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 63. RY*( 4) C 6 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /143. BD*( 1) N 1 - C 6 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /149. BD*( 1) C 6 - H 7 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /150. BD*( 1) C 6 - H 8 0.62 0.76 0.019 20. CR ( 1) N 1 / 40. RY*( 3) C 2 0.78 15.39 0.098 20. CR ( 1) N 1 / 80. RY*( 3) C 9 0.76 15.43 0.097 20. CR ( 1) N 1 /102. RY*( 3) C 13 0.78 15.39 0.098 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.53 10.76 0.068 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.54 10.76 0.068 22. CR ( 1) C 6 / 36. RY*( 9) N 1 0.74 11.12 0.081 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.56 10.82 0.069 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.56 10.82 0.069 22. CR ( 1) C 6 /122. RY*( 1) C 17 1.23 10.86 0.104 22. CR ( 1) C 6 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 23. CR ( 1) C 9 / 88. RY*( 1) H 10 0.55 10.76 0.069 23. CR ( 1) C 9 / 92. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 9 / 96. RY*( 1) H 12 0.54 10.77 0.068 24. CR ( 1) C 13 /110. RY*( 1) H 14 0.53 10.76 0.068 24. CR ( 1) C 13 /114. RY*( 1) H 15 0.54 10.76 0.068 24. CR ( 1) C 13 /118. RY*( 1) H 16 0.62 10.81 0.073 25. CR ( 1) C 17 / 61. RY*( 2) C 6 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /151. BD*( 1) C 6 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /151. BD*( 1) C 6 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.98448 -0.92015 100(v),60(v),153(v),155(v) 150(v),79(v),144(g),145(g) 143(g) 2. BD ( 1) N 1 - C 6 1.97747 -0.92415 160(v),158(v),78(v),152(v) 148(v),156(v),101(v),39(v) 124(v),142(g),145(g) 3. BD ( 1) N 1 - C 9 1.98350 -0.92281 151(v),61(v),157(v),147(v) 39(v),101(v),143(g),142(g) 145(g) 4. BD ( 1) N 1 - C 13 1.98448 -0.92016 38(v),60(v),154(v),146(v) 149(v),79(v),144(g),142(g) 143(g) 5. BD ( 1) C 2 - H 3 1.99102 -0.72199 145(v) 6. BD ( 1) C 2 - H 4 1.98996 -0.72016 144(v) 7. BD ( 1) C 2 - H 5 1.98975 -0.72135 143(v) 8. BD ( 1) C 6 - H 7 1.97039 -0.74003 159(v),158(v),145(v),123(v) 160(v),151(g) 9. BD ( 1) C 6 - H 8 1.97039 -0.74003 159(v),158(v),142(v),123(v) 160(v),151(g) 10. BD ( 1) C 6 - C 17 1.98885 -0.91560 158(g),132(v),144(v),149(g) 150(g) 11. BD ( 1) C 9 - H 10 1.98974 -0.72525 143(v) 12. BD ( 1) C 9 - H 11 1.99104 -0.72679 142(v) 13. BD ( 1) C 9 - H 12 1.99104 -0.72679 145(v) 14. BD ( 1) C 13 - H 14 1.99102 -0.72198 142(v) 15. BD ( 1) C 13 - H 15 1.98975 -0.72135 143(v) 16. BD ( 1) C 13 - H 16 1.98996 -0.72015 144(v) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 151(g),122(g),62(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 149(v),150(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50995 143(v),150(v),149(v),63(v) 20. CR ( 1) N 1 1.99950 -14.50021 102(v),40(v),80(v) 21. CR ( 1) C 2 1.99945 -10.30162 52(v),56(v),48(v) 22. CR ( 1) C 6 1.99915 -10.34250 158(v),122(v),36(v),70(v) 74(v) 23. CR ( 1) C 9 1.99946 -10.30706 88(v),92(v),96(v) 24. CR ( 1) C 13 1.99945 -10.30162 118(v),114(v),110(v) 25. CR ( 1) C 17 1.99940 -10.27372 61(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),151(v) 27. LP ( 1) N 18 1.96784 -0.68177 122(v),151(v),126(v) 28. RY*( 1) N 1 0.00075 1.51319 29. RY*( 2) N 1 0.00075 1.57183 30. RY*( 3) N 1 0.00068 1.71945 31. RY*( 4) N 1 0.00065 1.94759 32. RY*( 5) N 1 0.00061 1.72974 33. RY*( 6) N 1 0.00057 2.03464 34. RY*( 7) N 1 0.00040 1.26559 35. RY*( 8) N 1 0.00022 1.12446 36. RY*( 9) N 1 0.00021 0.77738 37. RY*( 10) N 1 0.00001 3.81911 38. RY*( 1) C 2 0.00309 0.66729 39. RY*( 2) C 2 0.00283 0.67228 40. RY*( 3) C 2 0.00149 0.89014 41. RY*( 4) C 2 0.00029 0.83121 42. RY*( 5) C 2 0.00001 1.88709 43. RY*( 6) C 2 0.00002 1.93665 44. RY*( 7) C 2 0.00002 2.10456 45. RY*( 8) C 2 0.00001 2.10420 46. RY*( 9) C 2 0.00002 2.16400 47. RY*( 10) C 2 0.00000 3.83439 48. RY*( 1) H 3 0.00050 0.46296 49. RY*( 2) H 3 0.00005 2.14742 50. RY*( 3) H 3 0.00006 2.16335 51. RY*( 4) H 3 0.00000 2.76598 52. RY*( 1) H 4 0.00062 0.50561 53. RY*( 2) H 4 0.00005 2.16421 54. RY*( 3) H 4 0.00006 2.18649 55. RY*( 4) H 4 0.00001 2.75518 56. RY*( 1) H 5 0.00048 0.46248 57. RY*( 2) H 5 0.00005 2.15363 58. RY*( 3) H 5 0.00005 2.15897 59. RY*( 4) H 5 0.00000 2.76650 60. RY*( 1) C 6 0.00384 0.88527 61. RY*( 2) C 6 0.00324 0.64936 62. RY*( 3) C 6 0.00182 1.19153 63. RY*( 4) C 6 0.00064 1.18569 64. RY*( 5) C 6 0.00038 1.86343 65. RY*( 6) C 6 0.00037 1.41426 66. RY*( 7) C 6 0.00004 1.99910 67. RY*( 8) C 6 0.00003 4.09634 68. RY*( 9) C 6 0.00001 1.97824 69. RY*( 10) C 6 0.00001 1.98990 70. RY*( 1) H 7 0.00094 0.47824 71. RY*( 2) H 7 0.00005 2.19078 72. RY*( 3) H 7 0.00005 2.15942 73. RY*( 4) H 7 0.00001 2.74344 74. RY*( 1) H 8 0.00094 0.47822 75. RY*( 2) H 8 0.00005 2.19002 76. RY*( 3) H 8 0.00005 2.16013 77. RY*( 4) H 8 0.00001 2.74348 78. RY*( 1) C 9 0.00310 0.67161 79. RY*( 2) C 9 0.00304 0.67764 80. RY*( 3) C 9 0.00137 0.93123 81. RY*( 4) C 9 0.00027 0.82957 82. RY*( 5) C 9 0.00001 2.00022 83. RY*( 6) C 9 0.00001 1.92991 84. RY*( 7) C 9 0.00002 2.03053 85. RY*( 8) C 9 0.00001 2.15610 86. RY*( 9) C 9 0.00001 2.00555 87. RY*( 10) C 9 0.00000 3.86303 88. RY*( 1) H 10 0.00046 0.45758 89. RY*( 2) H 10 0.00005 2.15759 90. RY*( 3) H 10 0.00005 2.15609 91. RY*( 4) H 10 0.00000 2.76452 92. RY*( 1) H 11 0.00051 0.46155 93. RY*( 2) H 11 0.00005 2.15360 94. RY*( 3) H 11 0.00005 2.15214 95. RY*( 4) H 11 0.00000 2.75747 96. RY*( 1) H 12 0.00051 0.46157 97. RY*( 2) H 12 0.00005 2.15328 98. RY*( 3) H 12 0.00005 2.15245 99. RY*( 4) H 12 0.00000 2.75747 100. RY*( 1) C 13 0.00309 0.66731 101. RY*( 2) C 13 0.00283 0.67230 102. RY*( 3) C 13 0.00149 0.89004 103. RY*( 4) C 13 0.00029 0.83130 104. RY*( 5) C 13 0.00002 1.91415 105. RY*( 6) C 13 0.00002 1.93630 106. RY*( 7) C 13 0.00001 2.10356 107. RY*( 8) C 13 0.00002 2.07405 108. RY*( 9) C 13 0.00002 2.16750 109. RY*( 10) C 13 0.00000 3.83530 110. RY*( 1) H 14 0.00050 0.46295 111. RY*( 2) H 14 0.00005 2.14744 112. RY*( 3) H 14 0.00006 2.16336 113. RY*( 4) H 14 0.00000 2.76597 114. RY*( 1) H 15 0.00048 0.46249 115. RY*( 2) H 15 0.00005 2.15371 116. RY*( 3) H 15 0.00005 2.15888 117. RY*( 4) H 15 0.00000 2.76653 118. RY*( 1) H 16 0.00062 0.50557 119. RY*( 2) H 16 0.00005 2.16424 120. RY*( 3) H 16 0.00006 2.18635 121. RY*( 4) H 16 0.00001 2.75524 122. RY*( 1) C 17 0.01850 0.52130 123. RY*( 2) C 17 0.00266 0.70689 124. RY*( 3) C 17 0.00211 0.69739 125. RY*( 4) C 17 0.00086 0.93528 126. RY*( 5) C 17 0.00009 3.80470 127. RY*( 6) C 17 0.00003 1.72143 128. RY*( 7) C 17 0.00002 2.63443 129. RY*( 8) C 17 0.00001 1.95532 130. RY*( 9) C 17 0.00000 1.74472 131. RY*( 10) C 17 0.00001 1.93015 132. RY*( 1) N 18 0.00222 1.54142 133. RY*( 2) N 18 0.00016 1.12182 134. RY*( 3) N 18 0.00002 0.98115 135. RY*( 4) N 18 0.00000 3.81140 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00000 1.62983 138. RY*( 7) N 18 0.00000 1.71512 139. RY*( 8) N 18 0.00000 1.79888 140. RY*( 9) N 18 0.00000 1.62859 141. RY*( 10) N 18 0.00000 1.69527 142. BD*( 1) N 1 - C 2 0.01787 0.04443 143. BD*( 1) N 1 - C 6 0.04331 0.01929 144. BD*( 1) N 1 - C 9 0.01630 0.04341 145. BD*( 1) N 1 - C 13 0.01787 0.04443 146. BD*( 1) C 2 - H 3 0.00443 0.26686 147. BD*( 1) C 2 - H 4 0.00556 0.27686 148. BD*( 1) C 2 - H 5 0.00412 0.26945 149. BD*( 1) C 6 - H 7 0.01270 0.24913 150. BD*( 1) C 6 - H 8 0.01270 0.24915 151. BD*( 1) C 6 - C 17 0.02336 0.25338 152. BD*( 1) C 9 - H 10 0.00406 0.26672 153. BD*( 1) C 9 - H 11 0.00470 0.26294 154. BD*( 1) C 9 - H 12 0.00470 0.26293 155. BD*( 1) C 13 - H 14 0.00443 0.26686 156. BD*( 1) C 13 - H 15 0.00412 0.26946 157. BD*( 1) C 13 - H 16 0.00555 0.27687 158. BD*( 1) C 17 - N 18 0.00989 0.71767 159. BD*( 2) C 17 - N 18 0.02867 -0.07050 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\16- Oct-2013\0\\# opt=tight b3lyp/6-31g(d,p) nosymm pop=nbo geom=connectiv ity int=ultrafine scf=conver=9\\[N(CH3)4]+ Optimisation\\1,1\N,-3.6878 83865,-2.9459670815,-0.0074029438\C,-5.2016140867,-2.9435330602,0.0155 574743\H,-5.5524140549,-1.911066767,0.0094528152\H,-5.5710504858,-3.47 32196709,-0.8621257945\H,-5.5306254123,-3.4454559204,0.925146726\C,-3. 1810988058,-2.2298756017,-1.2564735775\H,-3.5399565636,-1.1976061723,- 1.2181734877\H,-2.0882883307,-2.2234183509,-1.2173260134\C,-3.16375207 22,-2.2036984155,1.2006024616\H,-3.5212805429,-2.7085996516,2.09765855 43\H,-2.0736267146,-2.2121040041,1.1785503748\H,-3.5351206647,-1.17876 13114,1.1776949735\C,-3.1807338533,-4.3722021366,0.0165962027\H,-2.090 3777296,-4.358628548,0.0102492445\H,-3.5440300368,-4.8490128658,0.9266 402053\H,-3.5570773413,-4.8979118989,-0.8605354071\C,-3.6418915193,-2. 8829319652,-2.4781414682\N,-4.0191179205,-3.4174635779,-3.4355703402\\ Version=ES64L-G09RevD.01\HF=-306.3937611\RMSD=4.620e-10\RMSF=4.137e-07 \Dipole=0.3810437,0.5409532,2.1691829\Quadrupole=23.5026853,5.3972807, -28.899966,34.0137065,-7.9536836,-7.3973022\PG=C01 [X(C5H11N2)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 13 minutes 52.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 20:57:24 2013.