Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79999/Gau-23283.inp" -scrdir="/home/scan-user-1/run/79999/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23284. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412669.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.8481 0.87008 0.2781 H -1.4542 -0.1458 0.25712 H -1.4823 1.39571 1.1607 H -2.93759 0.85216 0.27356 C 0.14989 1.63454 -0.95788 H 0.52241 0.61048 -0.95689 H 0.49282 2.15445 -1.85288 H 0.49116 2.15555 -0.06288 C -1.84583 0.86848 -2.19656 H -2.93533 0.85074 -2.19409 H -1.47826 1.39286 -3.07916 H -1.45213 -0.14743 -2.17345 C -1.87127 3.03245 -0.96065 H -1.4721 3.52911 -0.07193 H -1.47074 3.52786 -1.84945 C -3.33008 3.0884 -0.96181 N -4.4895 3.10975 -0.96274 N -1.36112 1.59366 -0.95925 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848099 0.870079 0.278100 2 1 0 -1.454202 -0.145799 0.257118 3 1 0 -1.482302 1.395710 1.160698 4 1 0 -2.937587 0.852164 0.273563 5 6 0 0.149891 1.634544 -0.957878 6 1 0 0.522405 0.610475 -0.956894 7 1 0 0.492823 2.154454 -1.852880 8 1 0 0.491157 2.155549 -0.062875 9 6 0 -1.845830 0.868482 -2.196557 10 1 0 -2.935328 0.850741 -2.194092 11 1 0 -1.478256 1.392862 -3.079160 12 1 0 -1.452134 -0.147430 -2.173453 13 6 0 -1.871270 3.032447 -0.960646 14 1 0 -1.472102 3.529112 -0.071931 15 1 0 -1.470739 3.527862 -1.849447 16 6 0 -3.330081 3.088399 -0.961805 17 7 0 -4.489496 3.109747 -0.962735 18 7 0 -1.361117 1.593658 -0.959251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089772 0.000000 3 H 1.090447 1.787036 0.000000 4 H 1.089645 1.787913 1.788940 0.000000 5 C 2.470630 2.686811 2.685044 3.414833 0.000000 6 H 2.685497 2.439826 3.019874 3.680215 1.089718 7 H 3.416228 3.678881 3.682182 4.240923 1.090384 8 H 2.690876 3.030350 2.443159 3.683516 1.090385 9 C 2.474659 2.683777 3.417789 2.700684 2.470643 10 H 2.700773 3.032368 3.696335 2.467656 3.414842 11 H 3.417789 3.674072 4.239861 3.696316 2.684979 12 H 2.683696 2.430572 3.674065 3.032103 2.686920 13 C 2.492160 3.429015 2.707454 2.722855 2.457485 14 H 2.708201 3.689656 2.463916 3.071329 2.646725 15 H 3.425298 4.234817 3.688791 3.717280 2.646883 16 C 2.941867 3.932522 3.283977 2.584750 3.771461 17 N 3.678690 4.615152 4.060801 3.005584 4.868281 18 N 1.513855 2.124601 2.132616 2.134221 1.511562 6 7 8 9 10 6 H 0.000000 7 H 1.785368 0.000000 8 H 1.785357 1.790006 0.000000 9 C 2.685492 2.690936 3.416233 0.000000 10 H 3.680259 3.683519 4.240921 1.089645 0.000000 11 H 3.019733 2.443141 3.682153 1.090446 1.788938 12 H 2.439926 3.030560 3.678944 1.089774 1.787914 13 C 3.405238 2.675049 2.675071 2.492161 2.722765 14 H 3.644127 2.987038 2.396068 3.425297 3.717293 15 H 3.644231 2.396213 2.987326 2.708040 3.070957 16 C 4.580587 4.034955 4.034866 2.942048 2.584855 17 N 5.600495 5.150577 5.150451 3.678934 3.005792 18 N 2.124690 2.133110 2.133103 1.513854 2.134221 11 12 13 14 15 11 H 0.000000 12 H 1.787033 0.000000 13 C 2.707545 3.429022 0.000000 14 H 3.688771 4.234826 1.093538 0.000000 15 H 2.463834 3.689593 1.093539 1.777517 0.000000 16 C 3.284402 3.932603 1.459884 2.106701 2.106701 17 N 4.061344 4.615258 2.619368 3.173967 3.173952 18 N 2.132617 2.124608 1.526556 2.132050 2.132044 16 17 18 16 C 0.000000 17 N 1.159612 0.000000 18 N 2.472059 3.476391 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): 4.4768503 1.7563548 1.7395573 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 315.9039930231 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393784825 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51516 -10.47141 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93738 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65226 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14118 -0.12383 -0.08297 -0.07805 Alpha virt. eigenvalues -- -0.07104 -0.06117 -0.04152 -0.03689 -0.03557 Alpha virt. eigenvalues -- -0.02099 -0.02020 -0.01676 0.00417 0.01283 Alpha virt. eigenvalues -- 0.02379 0.03358 0.03897 0.17188 0.27896 Alpha virt. eigenvalues -- 0.27961 0.28843 0.29384 0.34991 0.36058 Alpha virt. eigenvalues -- 0.39373 0.41898 0.44263 0.47135 0.49033 Alpha virt. eigenvalues -- 0.51997 0.52646 0.54754 0.57844 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61926 0.63655 0.64208 0.66894 Alpha virt. eigenvalues -- 0.68193 0.68247 0.69545 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73277 0.74515 0.77622 0.77828 0.80149 Alpha virt. eigenvalues -- 0.81858 0.82384 0.99765 1.02748 1.09788 Alpha virt. eigenvalues -- 1.24665 1.25284 1.26095 1.26314 1.29065 Alpha virt. eigenvalues -- 1.30697 1.34491 1.37105 1.45176 1.52363 Alpha virt. eigenvalues -- 1.55021 1.59997 1.60939 1.61381 1.63378 Alpha virt. eigenvalues -- 1.65756 1.66715 1.68692 1.68967 1.76405 Alpha virt. eigenvalues -- 1.77189 1.81546 1.82004 1.82648 1.83815 Alpha virt. eigenvalues -- 1.86012 1.86805 1.89068 1.89092 1.90519 Alpha virt. eigenvalues -- 1.90864 1.92024 1.94657 1.97169 2.07530 Alpha virt. eigenvalues -- 2.10264 2.11244 2.16832 2.20413 2.21358 Alpha virt. eigenvalues -- 2.31452 2.38775 2.40799 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45530 2.46551 2.47895 2.49439 2.53353 Alpha virt. eigenvalues -- 2.61613 2.65551 2.67044 2.67453 2.71159 Alpha virt. eigenvalues -- 2.71228 2.73175 2.76829 2.80019 2.94405 Alpha virt. eigenvalues -- 2.99816 3.03131 3.03352 3.15003 3.19419 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22345 3.23269 3.29892 Alpha virt. eigenvalues -- 3.31089 3.90474 3.97320 4.09731 4.30700 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51516 -10.47141 -10.42987 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.62855 2 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03187 3 2PX 0.00009 0.00000 0.00001 -0.00015 -0.00018 4 2PY 0.00013 0.00000 -0.00016 -0.00002 -0.00024 5 2PZ -0.00021 0.00000 0.00000 0.00001 0.00056 6 3S -0.00024 0.00011 0.00171 0.00150 0.01110 7 3PX -0.00002 -0.00002 -0.00023 0.00155 -0.00006 8 3PY -0.00002 0.00004 0.00148 0.00023 -0.00010 9 3PZ 0.00008 -0.00002 -0.00020 -0.00015 -0.00159 10 4XX 0.00004 -0.00001 -0.00019 -0.00003 0.00548 11 4YY 0.00007 -0.00001 -0.00002 -0.00013 0.00549 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00566 13 4XY 0.00005 0.00000 -0.00002 0.00006 0.00001 14 4XZ -0.00008 0.00000 0.00001 -0.00008 -0.00002 15 4YZ -0.00012 0.00000 -0.00007 -0.00002 -0.00003 16 2 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00008 17 2S -0.00003 0.00001 0.00063 -0.00039 -0.00193 18 3PX -0.00001 0.00000 -0.00003 -0.00009 -0.00002 19 3PY -0.00004 0.00000 0.00002 -0.00002 0.00011 20 3PZ 0.00004 0.00000 0.00000 0.00000 0.00009 21 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 22 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00111 23 3PX -0.00001 0.00000 0.00002 -0.00009 -0.00006 24 3PY -0.00002 0.00000 -0.00008 0.00001 -0.00009 25 3PZ 0.00005 0.00000 0.00002 0.00002 -0.00007 26 4 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00006 27 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00198 28 3PX -0.00003 -0.00001 0.00002 0.00003 0.00010 29 3PY -0.00002 0.00000 -0.00011 -0.00001 0.00001 30 3PZ 0.00004 0.00000 0.00001 0.00001 0.00010 31 5 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00012 32 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00005 33 2PX -0.00028 0.00000 0.00005 -0.00093 0.00001 34 2PY -0.00001 0.00000 -0.00005 0.00003 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 36 3S -0.00008 -0.00002 0.00035 -0.01614 0.00022 37 3PX 0.00002 0.00001 0.00018 0.00158 -0.00009 38 3PY 0.00004 0.00001 0.00048 -0.00030 -0.00009 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 40 4XX 0.00028 0.00000 -0.00005 -0.00896 -0.00001 41 4YY 0.00001 0.00000 0.00004 -0.00877 -0.00002 42 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00001 43 4XY 0.00000 -0.00001 -0.00006 0.00001 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 46 6 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00002 47 2S -0.00003 0.00001 0.00016 0.00227 -0.00006 48 3PX 0.00006 0.00000 -0.00003 -0.00001 0.00000 49 3PY -0.00001 0.00000 -0.00002 -0.00019 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 51 7 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 52 2S -0.00004 0.00000 -0.00039 0.00250 -0.00070 53 3PX 0.00005 0.00000 0.00002 -0.00002 0.00003 54 3PY 0.00001 0.00000 -0.00003 0.00011 0.00005 55 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00003 56 8 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00013 57 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 58 3PX 0.00005 0.00000 0.00002 -0.00002 -0.00002 59 3PY 0.00001 0.00000 -0.00003 0.00011 -0.00004 60 3PZ 0.00001 0.00000 0.00002 0.00016 0.00002 61 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.76883 62 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03887 63 2PX 0.00009 0.00000 0.00001 -0.00015 0.00024 64 2PY 0.00013 0.00000 -0.00016 -0.00002 0.00031 65 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00065 66 3S -0.00024 0.00011 0.00171 0.00150 -0.01310 67 3PX -0.00002 -0.00002 -0.00023 0.00155 -0.00005 68 3PY -0.00002 0.00004 0.00148 0.00023 -0.00008 69 3PZ -0.00008 0.00002 0.00020 0.00015 -0.00156 70 4XX 0.00004 -0.00001 -0.00019 -0.00003 -0.00675 71 4YY 0.00007 -0.00001 -0.00002 -0.00012 -0.00676 72 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00692 73 4XY 0.00005 0.00000 -0.00002 0.00006 -0.00001 74 4XZ 0.00008 0.00000 -0.00001 0.00008 -0.00003 75 4YZ 0.00012 0.00000 0.00007 0.00002 -0.00004 76 10 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00004 77 2S -0.00001 -0.00004 -0.00035 0.00077 0.00226 78 3PX -0.00003 -0.00001 0.00002 0.00003 -0.00012 79 3PY -0.00002 0.00000 -0.00011 -0.00001 0.00000 80 3PZ -0.00004 0.00000 -0.00001 -0.00001 0.00009 81 11 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 82 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00154 83 3PX -0.00001 0.00000 0.00002 -0.00009 0.00007 84 3PY -0.00002 0.00000 -0.00008 0.00001 0.00010 85 3PZ -0.00005 0.00000 -0.00002 -0.00002 -0.00008 86 12 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00005 87 2S -0.00003 0.00001 0.00063 -0.00039 0.00221 88 3PX -0.00001 0.00000 -0.00003 -0.00009 0.00004 89 3PY -0.00004 0.00000 0.00002 -0.00002 -0.00012 90 3PZ -0.00004 0.00000 0.00000 0.00000 0.00009 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00006 93 2PX 0.00009 -0.00025 -0.00029 -0.00013 0.00001 94 2PY -0.00023 0.00000 -0.00074 0.00003 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00025 97 3PX -0.00020 0.00032 0.00364 0.00337 -0.00008 98 3PY -0.00009 0.00002 0.00168 -0.00047 -0.00010 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00191 100 4XX 0.00004 0.00054 -0.00865 -0.00004 -0.00002 101 4YY 0.00023 0.00007 -0.00872 -0.00001 -0.00001 102 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00002 103 4XY -0.00010 -0.00002 0.00009 -0.00008 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 106 14 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00018 107 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 108 3PX -0.00001 0.00000 -0.00001 -0.00012 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0.00001 0.00003 -0.00003 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00003 0.00020 -0.00067 0.00000 0.00000 152 3PX -0.00019 -0.00011 -0.00026 0.00000 0.00000 153 3PY 0.00008 0.00041 -0.00028 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 155 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 4YY 0.00103 142 4ZZ 0.00035 0.00106 143 4XY 0.00000 0.00000 0.00245 144 4XZ 0.00000 0.00000 0.00000 0.00247 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 18 N 1S 2.06036 147 2S -0.02663 0.40175 148 2PX 0.00000 0.00000 0.53237 149 2PY 0.00000 0.00000 0.00000 0.51835 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.53768 151 3S -0.04002 0.39681 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.16157 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.15704 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.16510 155 4XX -0.00068 -0.00468 0.00000 0.00000 0.00000 156 4YY -0.00068 -0.00457 0.00000 0.00000 0.00000 157 4ZZ -0.00067 -0.00464 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 3S 0.67814 152 3PX 0.00000 0.18536 153 3PY 0.00000 0.00000 0.18131 154 3PZ 0.00000 0.00000 0.00000 0.19166 155 4XX -0.00560 0.00000 0.00000 0.00000 0.00154 156 4YY -0.00636 0.00000 0.00000 0.00000 -0.00013 157 4ZZ -0.00642 0.00000 0.00000 0.00000 -0.00014 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00157 157 4ZZ -0.00011 0.00159 158 4XY 0.00000 0.00000 0.00102 159 4XZ 0.00000 0.00000 0.00000 0.00107 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69456 3 2PX 0.75338 4 2PY 0.71641 5 2PZ 0.62067 6 3S 0.61496 7 3PX 0.33744 8 3PY 0.29617 9 3PZ 0.18363 10 4XX -0.00696 11 4YY -0.00830 12 4ZZ -0.00597 13 4XY 0.00463 14 4XZ 0.00557 15 4YZ 0.00994 16 2 H 1S 0.52488 17 2S 0.27573 18 3PX 0.00277 19 3PY 0.00749 20 3PZ 0.00164 21 3 H 1S 0.52550 22 2S 0.27896 23 3PX 0.00267 24 3PY 0.00301 25 3PZ 0.00620 26 4 H 1S 0.52216 27 2S 0.26124 28 3PX 0.00836 29 3PY 0.00212 30 3PZ 0.00165 31 5 C 1S 1.99212 32 2S 0.69529 33 2PX 0.55392 34 2PY 0.76935 35 2PZ 0.76731 36 3S 0.61004 37 3PX 0.10412 38 3PY 0.35274 39 3PZ 0.35012 40 4XX -0.00109 41 4YY -0.00845 42 4ZZ -0.00847 43 4XY 0.00541 44 4XZ 0.00527 45 4YZ 0.00662 46 6 H 1S 0.52432 47 2S 0.27394 48 3PX 0.00243 49 3PY 0.00723 50 3PZ 0.00228 51 7 H 1S 0.52539 52 2S 0.27735 53 3PX 0.00235 54 3PY 0.00353 55 3PZ 0.00604 56 8 H 1S 0.52539 57 2S 0.27735 58 3PX 0.00234 59 3PY 0.00354 60 3PZ 0.00605 61 9 C 1S 1.99208 62 2S 0.69456 63 2PX 0.75358 64 2PY 0.71619 65 2PZ 0.62069 66 3S 0.61496 67 3PX 0.33767 68 3PY 0.29592 69 3PZ 0.18365 70 4XX -0.00696 71 4YY -0.00830 72 4ZZ -0.00597 73 4XY 0.00463 74 4XZ 0.00556 75 4YZ 0.00995 76 10 H 1S 0.52216 77 2S 0.26125 78 3PX 0.00836 79 3PY 0.00212 80 3PZ 0.00165 81 11 H 1S 0.52550 82 2S 0.27896 83 3PX 0.00267 84 3PY 0.00300 85 3PZ 0.00620 86 12 H 1S 0.52488 87 2S 0.27572 88 3PX 0.00277 89 3PY 0.00749 90 3PZ 0.00164 91 13 C 1S 1.99236 92 2S 0.69446 93 2PX 0.69400 94 2PY 0.60687 95 2PZ 0.78777 96 3S 0.55962 97 3PX 0.22988 98 3PY 0.14384 99 3PZ 0.36892 100 4XX -0.00302 101 4YY -0.00298 102 4ZZ -0.00827 103 4XY 0.00980 104 4XZ 0.00705 105 4YZ 0.00836 106 14 H 1S 0.51997 107 2S 0.24853 108 3PX 0.00261 109 3PY 0.00313 110 3PZ 0.00619 111 15 H 1S 0.51996 112 2S 0.24853 113 3PX 0.00262 114 3PY 0.00313 115 3PZ 0.00619 116 16 C 1S 1.99209 117 2S 0.72393 118 2PX 0.80206 119 2PY 0.62175 120 2PZ 0.60709 121 3S 0.33043 122 3PX -0.11257 123 3PY 0.35270 124 3PZ 0.33937 125 4XX 0.01715 126 4YY -0.02568 127 4ZZ -0.02719 128 4XY 0.01058 129 4XZ 0.01400 130 4YZ 0.00011 131 17 N 1S 1.99293 132 2S 0.85930 133 2PX 0.95048 134 2PY 0.61981 135 2PZ 0.65764 136 3S 1.18714 137 3PX 0.41058 138 3PY 0.36086 139 3PZ 0.37854 140 4XX -0.01085 141 4YY -0.02001 142 4ZZ -0.02107 143 4XY 0.01461 144 4XZ 0.01453 145 4YZ 0.00002 146 18 N 1S 1.99180 147 2S 0.78079 148 2PX 0.82531 149 2PY 0.80631 150 2PZ 0.83214 151 3S 0.89658 152 3PX 0.42168 153 3PY 0.41147 154 3PZ 0.42404 155 4XX -0.00267 156 4YY -0.00234 157 4ZZ -0.00295 158 4XY 0.00912 159 4XZ 0.00938 160 4YZ 0.01045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953274 0.389950 0.388594 0.387877 -0.043524 -0.003011 2 H 0.389950 0.490822 -0.022771 -0.020523 -0.002945 0.002970 3 H 0.388594 -0.022771 0.497741 -0.021643 -0.002730 -0.000380 4 H 0.387877 -0.020523 -0.021643 0.469159 0.003517 -0.000007 5 C -0.043524 -0.002945 -0.002730 0.003517 4.926278 0.391936 6 H -0.003011 0.002970 -0.000380 -0.000007 0.391936 0.488291 7 H 0.003739 0.000032 0.000012 -0.000174 0.389362 -0.022235 8 H -0.002934 -0.000404 0.003110 0.000025 0.389363 -0.022236 9 C -0.044263 -0.003296 0.003664 -0.002679 -0.043522 -0.003010 10 H -0.002680 -0.000364 0.000029 0.002656 0.003517 -0.000007 11 H 0.003664 0.000031 -0.000188 0.000029 -0.002730 -0.000381 12 H -0.003295 0.003286 0.000031 -0.000364 -0.002945 0.002969 13 C -0.042339 0.003877 -0.001301 -0.006130 -0.045830 0.003615 14 H -0.002912 -0.000047 0.003114 -0.000257 -0.002245 -0.000018 15 H 0.003576 -0.000144 0.000015 0.000104 -0.002246 -0.000018 16 C -0.005730 0.000176 -0.001201 0.009695 0.004182 -0.000216 17 N -0.001585 0.000025 -0.000019 0.002230 -0.000043 0.000000 18 N 0.229826 -0.028160 -0.029745 -0.027986 0.234910 -0.028068 7 8 9 10 11 12 1 C 0.003739 -0.002934 -0.044263 -0.002680 0.003664 -0.003295 2 H 0.000032 -0.000404 -0.003296 -0.000364 0.000031 0.003286 3 H 0.000012 0.003110 0.003664 0.000029 -0.000188 0.000031 4 H -0.000174 0.000025 -0.002679 0.002656 0.000029 -0.000364 5 C 0.389362 0.389363 -0.043522 0.003517 -0.002730 -0.002945 6 H -0.022235 -0.022236 -0.003010 -0.000007 -0.000381 0.002969 7 H 0.495954 -0.023091 -0.002935 0.000025 0.003111 -0.000404 8 H -0.023091 0.495955 0.003739 -0.000174 0.000012 0.000032 9 C -0.002935 0.003739 4.953267 0.387877 0.388593 0.389952 10 H 0.000025 -0.000174 0.387877 0.469164 -0.021644 -0.020524 11 H 0.003111 0.000012 0.388593 -0.021644 0.497744 -0.022771 12 H -0.000404 0.000032 0.389952 -0.020524 -0.022771 0.490816 13 C -0.003095 -0.003097 -0.042340 -0.006129 -0.001305 0.003877 14 H -0.000471 0.003453 0.003576 0.000104 0.000015 -0.000144 15 H 0.003452 -0.000470 -0.002912 -0.000258 0.003115 -0.000047 16 C 0.000126 0.000126 -0.005730 0.009694 -0.001199 0.000176 17 N 0.000001 0.000001 -0.001584 0.002229 -0.000019 0.000025 18 N -0.028746 -0.028746 0.229828 -0.027986 -0.029743 -0.028159 13 14 15 16 17 18 1 C -0.042339 -0.002912 0.003576 -0.005730 -0.001585 0.229826 2 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028160 3 H -0.001301 0.003114 0.000015 -0.001201 -0.000019 -0.029745 4 H -0.006130 -0.000257 0.000104 0.009695 0.002230 -0.027986 5 C -0.045830 -0.002245 -0.002246 0.004182 -0.000043 0.234910 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028068 7 H -0.003095 -0.000471 0.003452 0.000126 0.000001 -0.028746 8 H -0.003097 0.003453 -0.000470 0.000126 0.000001 -0.028746 9 C -0.042340 0.003576 -0.002912 -0.005730 -0.001584 0.229828 10 H -0.006129 0.000104 -0.000258 0.009694 0.002229 -0.027986 11 H -0.001305 0.000015 0.003115 -0.001199 -0.000019 -0.029743 12 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028159 13 C 5.056457 0.386238 0.386236 0.258804 -0.080162 0.221276 14 H 0.386238 0.471615 -0.020932 -0.029264 -0.000375 -0.031009 15 H 0.386236 -0.020932 0.471613 -0.029262 -0.000375 -0.031010 16 C 0.258804 -0.029264 -0.029262 4.680709 0.792267 -0.037517 17 N -0.080162 -0.000375 -0.000375 0.792267 6.682984 -0.001095 18 N 0.221276 -0.031009 -0.031010 -0.037517 -0.001095 6.853241 Mulliken charges: 1 1 C -0.208224 2 H 0.187486 3 H 0.183668 4 H 0.204474 5 C -0.194304 6 H 0.189805 7 H 0.185336 8 H 0.185336 9 C -0.208225 10 H 0.204472 11 H 0.183666 12 H 0.187490 13 C -0.088652 14 H 0.219561 15 H 0.219562 16 C 0.354163 17 N -0.394504 18 N -0.411110 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367404 5 C 0.366174 9 C 0.367403 13 C 0.350470 16 C 0.354163 17 N -0.394504 18 N -0.411110 Electronic spatial extent (au): = 2442.4794 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8415 Y= 7.4405 Z= -4.6052 Tot= 9.5565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9637 YY= -22.9280 ZZ= -30.2024 XY= -1.8498 XZ= 3.6707 YZ= -7.1307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5990 YY= 9.4367 ZZ= 2.1623 XY= -1.8498 XZ= 3.6707 YZ= -7.1307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 305.0178 YYY= -188.5148 ZZZ= 95.4754 XYY= 80.7717 XXY= -111.6679 XXZ= 42.2806 XZZ= 68.1632 YZZ= -63.5436 YYZ= 22.0401 XYZ= 1.7321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.4825 YYYY= -1069.7576 ZZZZ= -365.4449 XXXY= 805.4613 XXXZ= -293.3379 YYYX= 559.3832 YYYZ= 181.1508 ZZZX= -203.2820 ZZZY= 196.2648 XXYY= -567.1062 XXZZ= -305.2367 YYZZ= -237.7669 XXYZ= 107.4338 YYXZ= -77.7192 ZZXY= 176.6433 N-N= 3.159039930231D+02 E-N=-1.330066867679D+03 KE= 3.033942440575D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668340 21.960815 2 O -14.515156 21.963301 3 O -10.471411 15.887320 4 O -10.429872 15.884226 5 O -10.424557 15.884833 6 O -10.424547 15.882910 7 O -10.403077 15.874281 8 O -1.214687 1.767771 9 O -1.078764 2.253412 10 O -0.972403 1.571557 11 O -0.940055 1.425688 12 O -0.937378 1.421727 13 O -0.835321 1.536422 14 O -0.744010 1.384102 15 O -0.723670 1.201348 16 O -0.717796 1.174025 17 O -0.669190 1.321394 18 O -0.652255 1.056725 19 O -0.617228 1.176932 20 O -0.608539 1.206092 21 O -0.600361 1.270163 22 O -0.593335 1.182016 23 O -0.591762 1.246220 24 O -0.591126 1.178289 25 O -0.525546 2.046998 26 O -0.508924 1.479353 27 O -0.500475 1.459202 28 V -0.181853 1.690972 29 V -0.141177 1.515253 30 V -0.123829 1.241437 31 V -0.082966 1.575686 32 V -0.078053 1.435458 33 V -0.071042 1.592540 34 V -0.061174 1.452637 35 V -0.041520 1.283545 36 V -0.036894 1.206041 37 V -0.035571 1.382524 38 V -0.020987 0.989750 39 V -0.020201 1.152949 40 V -0.016765 1.454874 41 V 0.004165 1.340660 42 V 0.012829 1.884906 43 V 0.023789 1.118288 44 V 0.033576 1.131946 45 V 0.038975 1.695337 46 V 0.171883 1.422245 47 V 0.278957 1.736852 48 V 0.279607 1.763436 49 V 0.288434 1.831273 50 V 0.293839 1.791194 51 V 0.349908 2.149693 52 V 0.360577 2.220779 53 V 0.393726 2.047848 54 V 0.418977 1.876551 55 V 0.442631 1.889649 56 V 0.471354 2.234623 57 V 0.490334 2.239465 58 V 0.519970 1.883189 59 V 0.526464 2.607539 60 V 0.547538 2.502704 61 V 0.578439 2.328813 62 V 0.588179 2.404384 63 V 0.609394 2.541858 64 V 0.619256 2.195819 65 V 0.636547 2.376598 66 V 0.642080 2.202280 67 V 0.668938 2.491129 68 V 0.681929 2.117662 69 V 0.682473 2.232029 70 V 0.695454 2.260271 71 V 0.714822 2.540944 72 V 0.726556 2.381283 73 V 0.732773 2.465020 74 V 0.745152 2.344556 75 V 0.776215 2.508521 76 V 0.778282 2.644842 77 V 0.801491 2.417081 78 V 0.818576 3.491006 79 V 0.823835 2.292942 80 V 0.997653 2.417723 81 V 1.027479 2.362025 82 V 1.097882 2.726119 83 V 1.246647 2.456669 84 V 1.252839 2.641319 85 V 1.260945 2.516436 86 V 1.263136 2.563957 87 V 1.290645 2.562869 88 V 1.306965 2.577587 89 V 1.344915 2.648075 90 V 1.371051 2.654105 91 V 1.451756 2.820283 92 V 1.523630 2.940729 93 V 1.550208 3.162233 94 V 1.599972 3.232175 95 V 1.609386 3.163893 96 V 1.613814 3.154043 97 V 1.633775 2.951380 98 V 1.657558 3.337981 99 V 1.667151 3.287356 100 V 1.686923 3.373286 101 V 1.689666 3.090808 102 V 1.764051 3.075150 103 V 1.771888 3.178363 104 V 1.815457 2.887176 105 V 1.820044 3.056287 106 V 1.826484 2.875684 107 V 1.838148 3.140899 108 V 1.860115 3.204875 109 V 1.868049 3.299805 110 V 1.890685 3.233865 111 V 1.890917 3.398778 112 V 1.905194 3.355802 113 V 1.908635 3.392870 114 V 1.920241 3.184970 115 V 1.946566 3.322000 116 V 1.971690 3.582613 117 V 2.075299 3.269741 118 V 2.102644 3.508245 119 V 2.112437 3.502676 120 V 2.168318 3.522530 121 V 2.204126 3.374145 122 V 2.213580 3.366073 123 V 2.314523 3.573862 124 V 2.387755 3.698807 125 V 2.407991 3.723076 126 V 2.432887 3.733587 127 V 2.436508 3.608303 128 V 2.455297 3.594557 129 V 2.465506 3.666864 130 V 2.478952 3.829463 131 V 2.494387 3.929528 132 V 2.533534 3.915213 133 V 2.616127 4.493503 134 V 2.655512 3.792775 135 V 2.670442 3.904527 136 V 2.674531 3.899533 137 V 2.711587 4.080518 138 V 2.712283 4.107122 139 V 2.731748 4.215222 140 V 2.768290 4.285416 141 V 2.800192 4.289687 142 V 2.944048 5.217964 143 V 2.998162 5.257299 144 V 3.031310 4.967046 145 V 3.033524 4.946392 146 V 3.150032 5.539125 147 V 3.194193 5.054505 148 V 3.202217 5.058087 149 V 3.219718 5.088141 150 V 3.223449 5.112387 151 V 3.232689 5.216084 152 V 3.298917 5.172016 153 V 3.310885 5.146275 154 V 3.904735 10.327339 155 V 3.973196 10.477804 156 V 4.097313 10.384810 157 V 4.306998 10.109418 158 V 4.322856 10.125545 159 V 4.335524 10.131200 160 V 4.544498 10.579303 Total kinetic energy from orbitals= 3.033942440575D+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: Title Card Required Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30173 2 C 1 S Val( 2S) 1.11892 -0.48843 3 C 1 S Ryd( 3S) 0.00134 1.10043 4 C 1 S Ryd( 4S) 0.00001 4.12385 5 C 1 px Val( 2p) 1.24647 -0.30822 6 C 1 px Ryd( 3p) 0.00308 0.50512 7 C 1 py Val( 2p) 1.17041 -0.30385 8 C 1 py Ryd( 3p) 0.00318 0.49572 9 C 1 pz Val( 2p) 0.93862 -0.28515 10 C 1 pz Ryd( 3p) 0.00334 0.43154 11 C 1 dxy Ryd( 3d) 0.00051 2.01923 12 C 1 dxz Ryd( 3d) 0.00054 1.95502 13 C 1 dyz Ryd( 3d) 0.00098 2.07430 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.27589 15 C 1 dz2 Ryd( 3d) 0.00085 2.14315 16 H 2 S Val( 1S) 0.72529 -0.09957 17 H 2 S Ryd( 2S) 0.00048 0.46696 18 H 2 px Ryd( 2p) 0.00008 2.23861 19 H 2 py Ryd( 2p) 0.00037 2.73471 20 H 2 pz Ryd( 2p) 0.00005 2.10634 21 H 3 S Val( 1S) 0.72950 -0.10253 22 H 3 S Ryd( 2S) 0.00050 0.46718 23 H 3 px Ryd( 2p) 0.00008 2.22373 24 H 3 py Ryd( 2p) 0.00010 2.28488 25 H 3 pz Ryd( 2p) 0.00033 2.56888 26 H 4 S Val( 1S) 0.71680 -0.09012 27 H 4 S Ryd( 2S) 0.00062 0.50403 28 H 4 px Ryd( 2p) 0.00040 2.83594 29 H 4 py Ryd( 2p) 0.00006 2.16003 30 H 4 pz Ryd( 2p) 0.00005 2.11684 31 C 5 S Cor( 1S) 1.99946 -10.30719 32 C 5 S Val( 2S) 1.11686 -0.49285 33 C 5 S Ryd( 3S) 0.00127 1.11988 34 C 5 S Ryd( 4S) 0.00001 4.12123 35 C 5 px Val( 2p) 0.77199 -0.27696 36 C 5 px Ryd( 3p) 0.00341 0.39041 37 C 5 py Val( 2p) 1.29362 -0.31853 38 C 5 py Ryd( 3p) 0.00324 0.52186 39 C 5 pz Val( 2p) 1.28863 -0.31675 40 C 5 pz Ryd( 3p) 0.00302 0.51322 41 C 5 dxy Ryd( 3d) 0.00040 1.99807 42 C 5 dxz Ryd( 3d) 0.00038 1.99265 43 C 5 dyz Ryd( 3d) 0.00073 2.17771 44 C 5 dx2y2 Ryd( 3d) 0.00130 2.13151 45 C 5 dz2 Ryd( 3d) 0.00092 2.16096 46 H 6 S Val( 1S) 0.72220 -0.10118 47 H 6 S Ryd( 2S) 0.00046 0.46229 48 H 6 px Ryd( 2p) 0.00012 2.17787 49 H 6 py Ryd( 2p) 0.00032 2.74123 50 H 6 pz Ryd( 2p) 0.00006 2.15932 51 H 7 S Val( 1S) 0.72825 -0.10602 52 H 7 S Ryd( 2S) 0.00051 0.46552 53 H 7 px Ryd( 2p) 0.00012 2.15614 54 H 7 py Ryd( 2p) 0.00012 2.31037 55 H 7 pz Ryd( 2p) 0.00026 2.59769 56 H 8 S Val( 1S) 0.72825 -0.10602 57 H 8 S Ryd( 2S) 0.00051 0.46553 58 H 8 px Ryd( 2p) 0.00012 2.15545 59 H 8 py Ryd( 2p) 0.00012 2.31101 60 H 8 pz Ryd( 2p) 0.00026 2.59776 61 C 9 S Cor( 1S) 1.99946 -10.30173 62 C 9 S Val( 2S) 1.11892 -0.48843 63 C 9 S Ryd( 3S) 0.00134 1.10043 64 C 9 S Ryd( 4S) 0.00001 4.12385 65 C 9 px Val( 2p) 1.24696 -0.30826 66 C 9 px Ryd( 3p) 0.00308 0.50524 67 C 9 py Val( 2p) 1.16989 -0.30381 68 C 9 py Ryd( 3p) 0.00318 0.49558 69 C 9 pz Val( 2p) 0.93865 -0.28516 70 C 9 pz Ryd( 3p) 0.00334 0.43154 71 C 9 dxy Ryd( 3d) 0.00051 2.01917 72 C 9 dxz Ryd( 3d) 0.00054 1.95551 73 C 9 dyz Ryd( 3d) 0.00098 2.07391 74 C 9 dx2y2 Ryd( 3d) 0.00083 2.27587 75 C 9 dz2 Ryd( 3d) 0.00085 2.14310 76 H 10 S Val( 1S) 0.71681 -0.09012 77 H 10 S Ryd( 2S) 0.00062 0.50401 78 H 10 px Ryd( 2p) 0.00040 2.83594 79 H 10 py Ryd( 2p) 0.00006 2.15996 80 H 10 pz Ryd( 2p) 0.00005 2.11691 81 H 11 S Val( 1S) 0.72950 -0.10253 82 H 11 S Ryd( 2S) 0.00050 0.46719 83 H 11 px Ryd( 2p) 0.00008 2.22451 84 H 11 py Ryd( 2p) 0.00010 2.28408 85 H 11 pz Ryd( 2p) 0.00033 2.56888 86 H 12 S Val( 1S) 0.72529 -0.09957 87 H 12 S Ryd( 2S) 0.00048 0.46696 88 H 12 px Ryd( 2p) 0.00008 2.23862 89 H 12 py Ryd( 2p) 0.00037 2.73471 90 H 12 pz Ryd( 2p) 0.00005 2.10631 91 C 13 S Cor( 1S) 1.99915 -10.34209 92 C 13 S Val( 2S) 1.05532 -0.47728 93 C 13 S Ryd( 3S) 0.00201 1.23111 94 C 13 S Ryd( 4S) 0.00004 4.18096 95 C 13 px Val( 2p) 1.08844 -0.32450 96 C 13 px Ryd( 3p) 0.00308 0.47825 97 C 13 py Val( 2p) 0.87961 -0.30937 98 C 13 py Ryd( 3p) 0.00208 0.44652 99 C 13 pz Val( 2p) 1.31921 -0.34818 100 C 13 pz Ryd( 3p) 0.00431 0.69609 101 C 13 dxy Ryd( 3d) 0.00078 1.91312 102 C 13 dxz Ryd( 3d) 0.00059 2.01106 103 C 13 dyz Ryd( 3d) 0.00078 2.10379 104 C 13 dx2y2 Ryd( 3d) 0.00127 2.11855 105 C 13 dz2 Ryd( 3d) 0.00095 2.10092 106 H 14 S Val( 1S) 0.68972 -0.10785 107 H 14 S Ryd( 2S) 0.00091 0.44773 108 H 14 px Ryd( 2p) 0.00010 2.26515 109 H 14 py Ryd( 2p) 0.00015 2.27443 110 H 14 pz Ryd( 2p) 0.00027 2.59101 111 H 15 S Val( 1S) 0.68972 -0.10785 112 H 15 S Ryd( 2S) 0.00091 0.44773 113 H 15 px Ryd( 2p) 0.00010 2.26568 114 H 15 py Ryd( 2p) 0.00015 2.27378 115 H 15 pz Ryd( 2p) 0.00027 2.59116 116 C 16 S Cor( 1S) 1.99940 -10.27353 117 C 16 S Val( 2S) 0.83805 -0.32314 118 C 16 S Ryd( 3S) 0.00738 0.93426 119 C 16 S Ryd( 4S) 0.00029 3.48946 120 C 16 px Val( 2p) 0.99083 -0.12122 121 C 16 px Ryd( 3p) 0.01876 0.58851 122 C 16 py Val( 2p) 0.97899 -0.27817 123 C 16 py Ryd( 3p) 0.00236 0.51188 124 C 16 pz Val( 2p) 0.95089 -0.27664 125 C 16 pz Ryd( 3p) 0.00233 0.46881 126 C 16 dxy Ryd( 3d) 0.00057 2.21745 127 C 16 dxz Ryd( 3d) 0.00080 2.23677 128 C 16 dyz Ryd( 3d) 0.00003 1.59031 129 C 16 dx2y2 Ryd( 3d) 0.00048 2.67042 130 C 16 dz2 Ryd( 3d) 0.00019 1.95615 131 N 17 S Cor( 1S) 1.99966 -14.24950 132 N 17 S Val( 2S) 1.59681 -0.75083 133 N 17 S Ryd( 3S) 0.00415 1.73398 134 N 17 S Ryd( 4S) 0.00000 3.91901 135 N 17 px Val( 2p) 1.50995 -0.34033 136 N 17 px Ryd( 3p) 0.00217 0.64270 137 N 17 py Val( 2p) 0.99990 -0.30260 138 N 17 py Ryd( 3p) 0.00030 0.64971 139 N 17 pz Val( 2p) 1.05918 -0.30481 140 N 17 pz Ryd( 3p) 0.00023 0.65134 141 N 17 dxy Ryd( 3d) 0.00408 1.71460 142 N 17 dxz Ryd( 3d) 0.00431 1.72567 143 N 17 dyz Ryd( 3d) 0.00001 1.57985 144 N 17 dx2y2 Ryd( 3d) 0.00411 2.18764 145 N 17 dz2 Ryd( 3d) 0.00137 1.78352 146 N 18 S Cor( 1S) 1.99950 -14.50011 147 N 18 S Val( 2S) 1.25953 -0.83729 148 N 18 S Ryd( 3S) 0.00071 1.53820 149 N 18 S Ryd( 4S) 0.00001 3.83144 150 N 18 px Val( 2p) 1.34615 -0.51608 151 N 18 px Ryd( 3p) 0.00047 0.80254 152 N 18 py Val( 2p) 1.32198 -0.51302 153 N 18 py Ryd( 3p) 0.00030 0.76328 154 N 18 pz Val( 2p) 1.35548 -0.51535 155 N 18 pz Ryd( 3p) 0.00039 0.82624 156 N 18 dxy Ryd( 3d) 0.00080 1.83143 157 N 18 dxz Ryd( 3d) 0.00083 1.83532 158 N 18 dyz Ryd( 3d) 0.00087 1.98462 159 N 18 dx2y2 Ryd( 3d) 0.00100 2.07842 160 N 18 dz2 Ryd( 3d) 0.00103 2.01853 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48856 1.99946 4.47443 0.01468 6.48856 H 2 0.27373 0.00000 0.72529 0.00098 0.72627 H 3 0.26949 0.00000 0.72950 0.00101 0.73051 H 4 0.28207 0.00000 0.71680 0.00113 0.71793 C 5 -0.48525 1.99946 4.47110 0.01468 6.48525 H 6 0.27684 0.00000 0.72220 0.00096 0.72316 H 7 0.27074 0.00000 0.72825 0.00101 0.72926 H 8 0.27074 0.00000 0.72825 0.00101 0.72926 C 9 -0.48856 1.99946 4.47442 0.01468 6.48856 H 10 0.28206 0.00000 0.71681 0.00113 0.71794 H 11 0.26949 0.00000 0.72950 0.00101 0.73051 H 12 0.27374 0.00000 0.72529 0.00098 0.72626 C 13 -0.35761 1.99915 4.34258 0.01588 6.35761 H 14 0.30885 0.00000 0.68972 0.00143 0.69115 H 15 0.30885 0.00000 0.68972 0.00143 0.69115 C 16 0.20866 1.99940 3.75876 0.03319 5.79134 N 17 -0.18622 1.99966 5.16583 0.02074 7.18622 N 18 -0.28904 1.99950 5.28314 0.00641 7.28904 ======================================================================= * 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.72) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) C 16 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 17 [core]2S( 1.60)2p( 3.57)3d( 0.01) N 18 [core]2S( 1.26)2p( 4.02) 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 53.68732 0.31268 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69126 ( 99.228% of 40) ================== ============================ Total Lewis 53.68732 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23959 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31268 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98974) BD ( 1) C 1 - H 2 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.3176 0.0147 0.7949 -0.0010 0.0302 -0.0220 0.0149 0.0019 -0.0048 0.0123 0.0110 ( 36.34%) 0.6028* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0062 -0.0221 0.0032 2. (1.99102) BD ( 1) C 1 - H 3 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2957 -0.0137 0.4253 -0.0210 0.6830 0.0117 0.0085 0.0116 0.0164 -0.0033 0.0065 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0056 -0.0079 -0.0211 3. (1.98996) BD ( 1) C 1 - H 4 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.8540 -0.0076 0.0042 0.0142 0.0182 -0.0227 0.0020 -0.0045 -0.0001 -0.0191 0.0110 ( 35.86%) 0.5988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0231 -0.0023 0.0033 4. (1.98448) BD ( 1) C 1 - N 18 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.2845 0.0135 0.4304 0.0172 -0.7268 -0.0328 0.0108 -0.0186 -0.0281 -0.0048 0.0204 ( 66.88%) 0.8178* N 18 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2813 0.0006 -0.4089 -0.0013 0.7070 -0.0008 0.0044 -0.0083 -0.0114 -0.0015 0.0092 5. (1.98973) BD ( 1) C 5 - H 6 ( 63.81%) 0.7988* C 5 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.2782 -0.0213 0.8101 -0.0158 -0.0008 0.0000 0.0087 0.0000 0.0000 0.0178 0.0110 ( 36.19%) 0.6015* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0115 -0.0201 0.0000 6. (1.99104) BD ( 1) C 5 - H 7 ( 63.55%) 0.7972* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2521 0.0239 0.4133 -0.0079 -0.7068 0.0117 0.0038 -0.0067 -0.0165 -0.0046 0.0133 ( 36.45%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0113 -0.0099 0.0177 7. (1.99103) BD ( 1) C 5 - H 8 ( 63.55%) 0.7972* C 5 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2508 0.0239 0.4141 -0.0079 0.7068 -0.0116 0.0038 0.0066 0.0165 -0.0046 0.0133 ( 36.45%) 0.6037* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0113 -0.0099 -0.0177 8. (1.98350) BD ( 1) C 5 - N 18 ( 33.36%) 0.5776* C 5 s( 20.56%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.8893 -0.0380 -0.0193 -0.0043 -0.0008 0.0000 0.0015 0.0001 0.0000 0.0350 -0.0207 ( 66.64%) 0.8163* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.8642 -0.0008 0.0249 -0.0042 0.0008 0.0000 0.0017 0.0000 0.0000 0.0151 -0.0094 9. (1.98996) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.8540 -0.0077 0.0040 0.0142 -0.0166 0.0226 0.0021 0.0044 0.0001 -0.0191 0.0110 ( 35.86%) 0.5988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0231 -0.0023 -0.0033 10. (1.99102) BD ( 1) C 9 - H 11 ( 63.48%) 0.7968* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2971 -0.0137 0.4244 -0.0210 -0.6830 -0.0117 0.0085 -0.0116 -0.0164 -0.0032 0.0065 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0057 -0.0079 0.0211 11. (1.98974) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.3174 0.0147 0.7949 -0.0010 -0.0318 0.0221 0.0149 -0.0019 0.0049 0.0123 0.0110 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0062 -0.0221 -0.0032 12. (1.98448) BD ( 1) C 9 - N 18 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.2832 -0.0135 -0.4313 -0.0172 -0.7268 -0.0328 -0.0108 -0.0186 -0.0281 0.0049 -0.0204 ( 66.88%) 0.8178* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.2800 -0.0006 0.4098 0.0013 0.7070 -0.0008 -0.0043 -0.0083 -0.0114 0.0016 -0.0092 13. (1.97039) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.3126 -0.0061 0.3751 0.0178 0.7066 -0.0193 0.0044 0.0093 0.0133 0.0001 0.0132 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0079 -0.0131 -0.0180 14. (1.97039) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.3136 -0.0061 0.3741 0.0178 -0.7067 0.0193 0.0044 -0.0094 -0.0132 0.0001 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0079 -0.0130 0.0180 15. (1.98886) BD ( 1) C 13 - C 16 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.8538 -0.0035 0.0047 0.0164 -0.0007 0.0000 0.0024 0.0000 0.0000 0.0229 -0.0126 ( 48.65%) 0.6975* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.6914 -0.0068 -0.0310 0.0143 0.0006 0.0000 -0.0042 0.0000 0.0000 0.0163 -0.0105 16. (1.97746) BD ( 1) C 13 - N 18 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 0.2718 0.0135 -0.8460 -0.0272 0.0008 0.0000 -0.0165 0.0000 -0.0001 -0.0275 -0.0197 ( 64.52%) 0.8033* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 -0.3085 0.0037 0.8147 0.0023 -0.0008 0.0000 -0.0111 0.0000 0.0000 -0.0127 -0.0097 17. (1.99595) BD ( 1) C 16 - N 17 ( 42.68%) 0.6533* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.7184 -0.0647 -0.0044 0.0049 -0.0006 -0.0001 0.0004 0.0000 0.0000 0.0133 -0.0084 ( 57.32%) 0.7571* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.7374 0.0081 -0.0333 0.0005 0.0006 0.0000 -0.0041 0.0001 0.0000 0.0517 -0.0303 18. (1.98640) BD ( 2) C 16 - N 17 ( 47.13%) 0.6865* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0007 0.0000 0.9996 -0.0159 0.0000 -0.0233 -0.0025 0.0000 0.0000 ( 52.87%) 0.7271* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0007 0.0000 0.9979 0.0143 0.0000 0.0637 -0.0030 0.0000 0.0001 19. (1.96826) BD ( 3) C 16 - N 17 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.0194 -0.0023 0.9989 -0.0225 -0.0007 0.0000 -0.0202 0.0000 0.0000 0.0009 0.0011 ( 50.64%) 0.7116* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.0304 0.0017 0.9973 0.0153 -0.0007 0.0000 0.0634 0.0000 0.0001 0.0049 0.0003 20. (1.99945) CR ( 1) C 1 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 21. (1.99946) CR ( 1) C 5 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. (1.99945) 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 23. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99965) CR ( 1) N 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99950) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 17 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.6704 0.0274 0.0085 0.0017 -0.0005 0.0000 0.0014 0.0000 0.0000 -0.0224 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 -0.0102 -0.4771 -0.0126 -0.6359 -0.0128 -0.5274 -0.0679 0.0865 0.0998 0.0100 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0069 -0.0035 0.0183 0.7725 -0.0136 -0.5586 0.0005 -0.0302 0.0839 -0.1505 0.1045 0.2211 0.0128 30. (0.00149) RY*( 3) C 1 s( 59.58%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0156 -0.1777 0.0221 -0.2798 -0.0378 0.5256 0.0191 -0.0508 -0.1018 -0.0338 0.0391 31. (0.00029) RY*( 4) C 1 s( 37.63%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5869 0.1777 -0.0107 0.2397 -0.0170 0.3640 0.0291 -0.6290 0.0678 -0.0707 -0.1335 -0.0353 0.0900 32. (0.00002) RY*( 5) C 1 s( 0.36%)p 4.12( 1.49%)d99.99( 98.15%) 33. (0.00002) RY*( 6) C 1 s( 0.64%)p 5.09( 3.24%)d99.99( 96.12%) 34. (0.00002) RY*( 7) C 1 s( 3.02%)p 0.87( 2.63%)d31.22( 94.35%) 35. (0.00002) RY*( 8) C 1 s( 1.43%)p 3.31( 4.74%)d65.48( 93.82%) 36. (0.00002) RY*( 9) C 1 s( 3.68%)p 1.70( 6.28%)d24.45( 90.04%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 38. (0.00048) RY*( 1) H 2 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0085 -0.0418 0.0119 39. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.25%)p99.99( 99.75%) 42. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0039 0.0102 0.0408 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 46. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0062 -0.0374 0.0170 47. (0.00006) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 48. (0.00005) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 49. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 50. (0.00309) RY*( 1) C 5 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0064 -0.0007 -0.0027 -0.0311 0.0232 0.9537 0.0000 -0.0009 -0.2875 0.0004 -0.0003 -0.0320 -0.0727 51. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0009 0.0207 0.9503 -0.0002 -0.2958 -0.0952 0.0003 -0.0004 52. (0.00137) RY*( 3) C 5 s( 61.04%)p 0.61( 37.08%)d 0.03( 1.88%) 0.0000 -0.0071 0.7812 0.0068 -0.0440 0.6072 -0.0025 0.0096 0.0000 0.0006 -0.0091 0.0002 0.0000 0.1125 -0.0779 53. (0.00027) RY*( 4) C 5 s( 36.54%)p 1.66( 60.47%)d 0.08( 2.99%) 0.0000 0.0170 0.5739 0.1891 0.0351 -0.7759 0.0014 -0.0386 0.0000 -0.0007 -0.0256 0.0003 0.0000 0.1465 -0.0880 54. (0.00002) RY*( 5) C 5 s( 0.28%)p29.86( 8.33%)d99.99( 91.39%) 55. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 8.84%)d10.31( 91.16%) 56. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 57. (0.00002) RY*( 8) C 5 s( 4.20%)p 0.09( 0.38%)d22.72( 95.42%) 58. (0.00001) RY*( 9) C 5 s( 2.10%)p 0.28( 0.59%)d46.31( 97.31%) 59. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 60. (0.00046) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0206 -0.0376 0.0001 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0295 0.0048 -0.0342 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00006) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 67. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 68. (0.00051) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0294 0.0048 0.0342 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00006) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 71. (0.00000) RY*( 4) H 8 s( 0.24%)p99.99( 99.76%) 72. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 -0.0102 -0.4778 -0.0126 -0.6354 0.0128 0.5273 -0.0678 -0.0872 -0.0994 0.0104 0.2580 73. (0.00283) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0070 -0.0035 0.0183 0.7726 -0.0136 -0.5584 -0.0004 0.0321 0.0843 0.1508 -0.1040 0.2209 0.0134 74. (0.00149) RY*( 3) C 9 s( 59.58%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0155 -0.1769 0.0221 -0.2804 0.0378 -0.5256 0.0190 0.0505 0.1019 -0.0341 0.0390 75. (0.00029) RY*( 4) C 9 s( 37.63%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5869 0.1777 -0.0107 0.2385 -0.0170 0.3648 -0.0291 0.6290 0.0676 0.0702 0.1338 -0.0356 0.0899 76. (0.00002) RY*( 5) C 9 s( 0.35%)p 4.22( 1.50%)d99.99( 98.15%) 77. (0.00002) RY*( 6) C 9 s( 0.63%)p 5.21( 3.27%)d99.99( 96.10%) 78. (0.00002) RY*( 7) C 9 s( 3.08%)p 0.87( 2.67%)d30.60( 94.25%) 79. (0.00002) RY*( 8) C 9 s( 1.40%)p 3.33( 4.66%)d67.08( 93.94%) 80. (0.00002) RY*( 9) C 9 s( 3.67%)p 1.71( 6.28%)d24.51( 90.05%) 81. (0.00000) RY*(10) C 9 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 82. (0.00062) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0062 -0.0374 -0.0170 83. (0.00006) RY*( 2) H 10 s( 0.13%)p99.99( 99.87%) 84. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 85. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 86. (0.00050) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0040 0.0101 -0.0408 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0085 -0.0418 -0.0118 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0007 0.0324 0.9536 0.0002 -0.0623 -0.2929 0.0002 0.0003 95. (0.00323) RY*( 2) C 13 s( 0.72%)p99.99( 88.45%)d14.94( 10.83%) 0.0000 -0.0011 0.0800 0.0293 -0.0027 -0.9398 -0.0201 0.0272 0.0000 -0.0008 0.2583 -0.0004 0.0002 -0.1877 0.0796 96. (0.00182) RY*( 3) C 13 s( 87.78%)p 0.12( 10.35%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0016 0.1130 -0.0322 0.2995 0.0000 -0.0001 0.1248 0.0000 0.0001 0.0354 -0.0426 97. (0.00064) RY*( 4) C 13 s( 1.69%)p30.69( 51.90%)d27.44( 46.41%) 0.0000 0.0128 0.1261 -0.0293 -0.0044 0.1474 0.0055 -0.7051 0.0000 0.0006 0.6345 -0.0006 0.0008 0.1615 0.1881 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0001 0.0001 -0.0009 0.0100 -0.0261 -0.0016 -0.9915 0.1269 0.0000 -0.0018 99. (0.00037) RY*( 6) C 13 s( 8.29%)p 4.67( 38.67%)d 6.40( 53.04%) 0.0000 0.0090 0.2877 -0.0055 -0.0187 -0.0793 0.0399 -0.6152 -0.0001 0.0004 -0.5527 0.0018 -0.0012 -0.4247 -0.2111 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.37( 10.30%)d99.99( 89.03%) 101. (0.00003) RY*( 8) C 13 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.50%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.94%)d10.18( 91.06%) 103. (0.00001) RY*(10) C 13 s( 3.48%)p 0.13( 0.44%)d27.64( 96.08%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1182 0.0376 0.0699 105. (0.00005) RY*( 2) H 14 s( 1.78%)p55.17( 98.22%) 106. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1181 0.0375 -0.0701 109. (0.00005) RY*( 2) H 15 s( 1.78%)p55.17( 98.22%) 110. (0.00005) RY*( 3) H 15 s( 0.01%)p 1.00( 99.99%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.01851) RY*( 1) C 16 s( 17.98%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0628 0.8998 0.0079 -0.0179 -0.0001 0.0007 -0.0140 0.0001 0.0000 0.0670 -0.0399 113. (0.00266) RY*( 2) C 16 s( 0.00%)p 1.00( 85.43%)d 0.17( 14.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0007 0.0236 0.9240 0.0003 0.3800 0.0353 -0.0003 0.0005 114. (0.00211) RY*( 3) C 16 s( 15.14%)p 5.25( 79.45%)d 0.36( 5.41%) 0.0000 -0.0184 0.3817 0.0735 -0.0214 -0.1536 0.0310 0.8772 0.0000 -0.0007 0.2259 -0.0001 0.0002 0.0538 0.0127 115. (0.00086) RY*( 4) C 16 s( 67.55%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3203 -0.0324 -0.3293 -0.0007 -0.3283 0.0000 0.0000 -0.3109 0.0002 -0.0003 -0.1029 -0.0027 116. (0.00009) RY*( 5) C 16 s( 66.82%)p 0.06( 4.05%)d 0.44( 29.13%) 117. (0.00003) RY*( 6) C 16 s( 0.00%)p 1.00( 6.99%)d13.30( 93.01%) 118. (0.00002) RY*( 7) C 16 s( 6.39%)p 2.09( 13.37%)d12.56( 80.24%) 119. (0.00002) RY*( 8) C 16 s( 22.28%)p 0.01( 0.14%)d 3.48( 77.57%) 120. (0.00001) RY*( 9) C 16 s( 0.00%)p 1.00( 7.63%)d12.11( 92.37%) 121. (0.00001) RY*(10) C 16 s( 3.77%)p 0.01( 0.04%)d25.52( 96.19%) 122. (0.00222) RY*( 1) N 17 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0363 -0.5010 0.0010 -0.1354 0.0000 -0.0003 0.0455 -0.0001 0.0000 -0.0714 0.0411 123. (0.00016) RY*( 2) N 17 s( 21.24%)p 2.90( 61.54%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1178 0.0034 0.7484 -0.0009 -0.2352 0.0000 0.0008 0.0475 0.0005 0.0000 0.3543 -0.2107 124. (0.00002) RY*( 3) N 17 s( 6.61%)p12.61( 83.27%)d 1.53( 10.12%) 125. (0.00000) RY*( 4) N 17 s( 96.06%)p 0.04( 3.90%)d 0.00( 0.05%) 126. (0.00001) RY*( 5) N 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 127. (0.00000) RY*( 6) N 17 s( 0.08%)p32.86( 2.64%)d99.99( 97.28%) 128. (0.00000) RY*( 7) N 17 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 129. (0.00000) RY*( 8) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00001) RY*( 9) N 17 s( 3.09%)p 5.81( 17.93%)d25.57( 78.98%) 131. (0.00000) RY*(10) N 17 s( 0.80%)p 5.68( 4.56%)d99.99( 94.63%) 132. (0.00075) RY*( 1) N 18 s( 72.15%)p 0.10( 6.86%)d 0.29( 21.00%) 0.0000 0.0011 0.8494 -0.0029 -0.0035 0.2615 0.0030 0.0133 0.0000 0.0000 0.4384 0.0001 0.0000 0.0425 -0.1265 133. (0.00075) RY*( 2) N 18 s( 0.00%)p 1.00( 23.86%)d 3.19( 76.14%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0070 0.4885 -0.0008 -0.4645 0.7387 -0.0001 -0.0017 134. (0.00068) RY*( 3) N 18 s( 14.28%)p 0.02( 0.22%)d 5.99( 85.50%) 0.0000 0.0008 0.3772 0.0225 0.0029 -0.0443 0.0068 -0.0127 0.0000 -0.0001 -0.5290 -0.0009 0.0004 0.2858 0.7025 135. (0.00065) RY*( 4) N 18 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0163 0.3170 0.0002 0.8831 0.3455 -0.0009 0.0014 136. (0.00061) RY*( 5) N 18 s( 5.22%)p 7.50( 39.12%)d10.67( 55.66%) 0.0000 0.0008 0.2256 -0.0361 -0.0149 -0.5763 -0.0064 -0.2424 0.0000 -0.0002 -0.2847 0.0015 -0.0005 0.4210 -0.5462 137. (0.00057) RY*( 6) N 18 s( 6.32%)p 0.44( 2.76%)d14.38( 90.92%) 0.0000 0.0000 0.2506 0.0211 0.0108 0.1528 -0.0187 0.0611 0.0000 0.0001 -0.5984 0.0003 -0.0013 -0.6797 -0.2984 138. (0.00040) RY*( 7) N 18 s( 1.65%)p32.42( 53.49%)d27.19( 44.86%) 0.0000 0.0004 0.1151 -0.0570 0.0088 -0.5867 0.0067 -0.4366 0.0000 -0.0002 0.2816 -0.0012 0.0003 -0.5180 0.3177 139. (0.00022) RY*( 8) N 18 s( 0.00%)p 1.00( 66.10%)d 0.51( 33.90%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0001 -0.0092 0.8130 0.0005 -0.0653 -0.5786 0.0005 0.0005 140. (0.00020) RY*( 9) N 18 s( 0.94%)p99.99( 97.20%)d 1.98( 1.86%) 0.0000 0.0031 0.0964 0.0097 0.0038 -0.4768 -0.0003 0.8629 0.0000 -0.0006 0.0920 -0.0003 -0.0003 -0.0923 0.0402 141. (0.00001) RY*(10) N 18 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 142. (0.00412) BD*( 1) C 1 - H 2 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.3176 -0.0147 -0.7949 0.0010 -0.0302 0.0220 -0.0149 -0.0019 0.0048 -0.0123 -0.0110 ( 63.66%) -0.7979* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0062 0.0221 -0.0032 143. (0.00444) BD*( 1) C 1 - H 3 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.2957 0.0137 -0.4253 0.0210 -0.6830 -0.0117 -0.0085 -0.0116 -0.0164 0.0033 -0.0065 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0056 0.0079 0.0211 144. (0.00556) BD*( 1) C 1 - H 4 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.8540 0.0076 -0.0042 -0.0142 -0.0182 0.0227 -0.0020 0.0045 0.0001 0.0191 -0.0110 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0231 0.0023 -0.0033 145. (0.01787) BD*( 1) C 1 - N 18 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.2845 0.0135 0.4304 0.0172 -0.7268 -0.0328 0.0108 -0.0186 -0.0281 -0.0048 0.0204 ( 33.12%) -0.5755* N 18 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2813 0.0006 -0.4089 -0.0013 0.7070 -0.0008 0.0044 -0.0083 -0.0114 -0.0015 0.0092 146. (0.00406) BD*( 1) C 5 - H 6 ( 36.19%) 0.6015* C 5 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.2782 0.0213 -0.8101 0.0158 0.0008 0.0000 -0.0087 0.0000 0.0000 -0.0178 -0.0110 ( 63.81%) -0.7988* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0115 0.0201 0.0000 147. (0.00470) BD*( 1) C 5 - H 7 ( 36.45%) 0.6037* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2521 -0.0239 -0.4133 0.0079 0.7068 -0.0117 -0.0038 0.0067 0.0165 0.0046 -0.0133 ( 63.55%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0113 0.0099 -0.0177 148. (0.00470) BD*( 1) C 5 - H 8 ( 36.45%) 0.6037* C 5 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2508 -0.0239 -0.4141 0.0079 -0.7068 0.0116 -0.0038 -0.0066 -0.0165 0.0046 -0.0133 ( 63.55%) -0.7972* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0113 0.0099 0.0177 149. (0.01630) BD*( 1) C 5 - N 18 ( 66.64%) 0.8163* C 5 s( 20.56%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.8893 -0.0380 -0.0193 -0.0043 -0.0008 0.0000 0.0015 0.0001 0.0000 0.0350 -0.0207 ( 33.36%) -0.5776* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.8642 -0.0008 0.0249 -0.0042 0.0008 0.0000 0.0017 0.0000 0.0000 0.0151 -0.0094 150. (0.00556) BD*( 1) C 9 - H 10 ( 35.86%) 0.5988* C 9 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.8540 0.0077 -0.0040 -0.0142 0.0166 -0.0226 -0.0021 -0.0044 -0.0001 0.0191 -0.0110 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0231 0.0023 0.0033 151. (0.00444) BD*( 1) C 9 - H 11 ( 36.52%) 0.6043* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.2971 0.0137 -0.4244 0.0210 0.6830 0.0117 -0.0085 0.0116 0.0164 0.0032 -0.0065 ( 63.48%) -0.7968* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0057 0.0079 -0.0211 152. (0.00412) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.3174 -0.0147 -0.7949 0.0010 0.0318 -0.0221 -0.0149 0.0019 -0.0049 -0.0123 -0.0110 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0062 0.0221 0.0032 153. (0.01787) BD*( 1) C 9 - N 18 ( 66.88%) 0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.2832 -0.0135 -0.4313 -0.0172 -0.7268 -0.0328 -0.0108 -0.0186 -0.0281 0.0049 -0.0204 ( 33.12%) -0.5755* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.2800 -0.0006 0.4098 0.0013 0.7070 -0.0008 -0.0043 -0.0083 -0.0114 0.0016 -0.0092 154. (0.01269) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.3126 0.0061 -0.3751 -0.0178 -0.7066 0.0193 -0.0044 -0.0093 -0.0133 -0.0001 -0.0132 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0079 0.0131 0.0180 155. (0.01269) BD*( 1) C 13 - H 15 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.3136 0.0061 -0.3741 -0.0178 0.7067 -0.0193 -0.0044 0.0094 0.0132 -0.0001 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0079 0.0130 -0.0180 156. (0.02336) BD*( 1) C 13 - C 16 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.8538 0.0035 -0.0047 -0.0164 0.0007 0.0000 -0.0024 0.0000 0.0000 -0.0229 0.0126 ( 51.35%) -0.7166* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.6914 0.0068 0.0310 -0.0143 -0.0006 0.0000 0.0042 0.0000 0.0000 -0.0163 0.0105 157. (0.04335) BD*( 1) C 13 - N 18 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 0.2718 0.0135 -0.8460 -0.0272 0.0008 0.0000 -0.0165 0.0000 -0.0001 -0.0275 -0.0197 ( 35.48%) -0.5956* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 -0.3085 0.0037 0.8147 0.0023 -0.0008 0.0000 -0.0111 0.0000 0.0000 -0.0127 -0.0097 158. (0.00989) BD*( 1) C 16 - N 17 ( 57.32%) 0.7571* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.7184 -0.0647 -0.0044 0.0049 -0.0006 -0.0001 0.0004 0.0000 0.0000 0.0133 -0.0084 ( 42.68%) -0.6533* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.7374 0.0081 -0.0333 0.0005 0.0006 0.0000 -0.0041 0.0001 0.0000 0.0517 -0.0303 159. (0.02867) BD*( 2) C 16 - N 17 ( 52.87%) 0.7271* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0007 0.0000 0.9996 -0.0159 0.0000 -0.0233 -0.0025 0.0000 0.0000 ( 47.13%) -0.6865* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0007 0.0000 0.9979 0.0143 0.0000 0.0637 -0.0030 0.0000 0.0001 160. (0.01521) BD*( 3) C 16 - N 17 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.0194 -0.0023 0.9989 -0.0225 -0.0007 0.0000 -0.0202 0.0000 0.0000 0.0009 0.0011 ( 49.36%) -0.7026* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.0304 0.0017 0.9973 0.0153 -0.0007 0.0000 0.0634 0.0000 0.0001 0.0049 0.0003 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 ======================================================================================== 16. BD ( 1) C 13 - N 18 89.9 289.5 89.9 288.1 1.4 -- -- -- 17. BD ( 1) C 16 - N 17 90.0 178.9 90.0 180.0 1.0 90.0 357.5 1.5 18. BD ( 2) C 16 - N 17 90.0 178.9 0.1 139.0 90.0 0.1 138.9 90.0 19. BD ( 3) C 16 - N 17 90.0 178.9 90.0 89.0 89.9 90.0 88.2 89.2 27. LP ( 1) N 17 -- -- 90.0 179.1 -- -- -- -- 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) C 1 - H 2 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 9 - N 18 2.59 0.77 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 18 2.58 0.76 0.040 4. BD ( 1) C 1 - N 18 / 51. RY*( 2) C 5 0.95 1.60 0.035 4. BD ( 1) C 1 - N 18 / 72. RY*( 1) C 9 1.27 1.59 0.040 4. BD ( 1) C 1 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 18 /147. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 5 - N 18 0.71 0.96 0.023 4. BD ( 1) C 1 - N 18 /151. BD*( 1) C 9 - H 11 1.01 1.19 0.031 4. BD ( 1) C 1 - N 18 /153. BD*( 1) C 9 - N 18 0.64 0.96 0.022 4. BD ( 1) C 1 - N 18 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 4. BD ( 1) C 1 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 13 - N 18 2.64 0.74 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 18 2.55 0.77 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 18 2.55 0.77 0.040 8. BD ( 1) C 5 - N 18 / 29. RY*( 2) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 18 / 73. RY*( 2) C 9 0.82 1.60 0.032 8. BD ( 1) C 5 - N 18 / 95. RY*( 2) C 13 1.13 1.57 0.038 8. BD ( 1) C 5 - N 18 /144. BD*( 1) C 1 - H 4 1.05 1.20 0.032 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 1 - N 18 0.68 0.97 0.023 8. BD ( 1) C 5 - N 18 /150. BD*( 1) C 9 - H 10 1.05 1.20 0.032 8. BD ( 1) C 5 - N 18 /153. BD*( 1) C 9 - N 18 0.68 0.97 0.023 8. BD ( 1) C 5 - N 18 /156. BD*( 1) C 13 - C 16 1.59 1.18 0.039 8. BD ( 1) C 5 - N 18 /157. BD*( 1) C 13 - N 18 0.71 0.94 0.023 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 18 2.58 0.76 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 18 2.59 0.77 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 12. BD ( 1) C 9 - N 18 / 28. RY*( 1) C 1 1.27 1.59 0.040 12. BD ( 1) C 9 - N 18 / 51. RY*( 2) C 5 0.95 1.60 0.035 12. BD ( 1) C 9 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 12. BD ( 1) C 9 - N 18 /143. BD*( 1) C 1 - H 3 1.01 1.19 0.031 12. BD ( 1) C 9 - N 18 /145. BD*( 1) C 1 - N 18 0.64 0.96 0.022 12. BD ( 1) C 9 - N 18 /148. BD*( 1) C 5 - H 8 1.06 1.18 0.032 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 5 - N 18 0.71 0.96 0.023 12. BD ( 1) C 9 - N 18 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 12. BD ( 1) C 9 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /153. BD*( 1) C 9 - N 18 2.63 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /145. BD*( 1) C 1 - N 18 2.63 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 15. BD ( 1) C 13 - C 16 /122. RY*( 1) N 17 2.55 2.46 0.071 15. BD ( 1) C 13 - C 16 /149. BD*( 1) C 5 - N 18 1.53 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 17 5.11 1.63 0.082 16. BD ( 1) C 13 - N 18 / 29. RY*( 2) C 1 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 / 50. RY*( 1) C 5 1.30 1.60 0.041 16. BD ( 1) C 13 - N 18 / 73. RY*( 2) C 9 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 /114. RY*( 3) C 16 0.61 1.62 0.028 16. BD ( 1) C 13 - N 18 /142. BD*( 1) C 1 - H 2 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /145. BD*( 1) C 1 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /146. BD*( 1) C 5 - H 6 0.97 1.19 0.031 16. BD ( 1) C 13 - N 18 /152. BD*( 1) C 9 - H 12 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /153. BD*( 1) C 9 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 16 - N 17 2.05 1.64 0.052 16. BD ( 1) C 13 - N 18 /160. BD*( 3) C 16 - N 17 2.08 0.85 0.038 17. BD ( 1) C 16 - N 17 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 16 - N 17 /112. RY*( 1) C 16 1.17 1.74 0.040 17. BD ( 1) C 16 - N 17 /156. BD*( 1) C 13 - C 16 5.25 1.47 0.079 18. BD ( 2) C 16 - N 17 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 16 - N 17 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 16 - N 17 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 16 - N 17 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /157. BD*( 1) C 13 - N 18 6.39 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.76 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.53 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.55 10.76 0.069 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.54 10.77 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.54 10.77 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.62 10.81 0.073 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.53 10.76 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.54 10.76 0.068 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.56 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.56 10.82 0.069 23. CR ( 1) C 13 /112. RY*( 1) C 16 1.23 10.86 0.104 23. CR ( 1) C 13 /140. RY*( 9) N 18 0.74 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 17 3.56 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 1.10 10.92 0.098 24. CR ( 1) C 16 /122. RY*( 1) N 17 0.91 11.82 0.093 24. CR ( 1) C 16 /123. RY*( 2) N 17 0.85 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 17 0.74 10.99 0.081 25. CR ( 1) N 17 /112. RY*( 1) C 16 6.68 14.77 0.282 25. CR ( 1) N 17 /156. BD*( 1) C 13 - C 16 4.76 14.50 0.236 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.78 15.39 0.098 26. CR ( 1) N 18 / 52. RY*( 3) C 5 0.76 15.43 0.097 26. CR ( 1) N 18 / 74. RY*( 3) C 9 0.78 15.39 0.098 27. LP ( 1) N 17 /112. RY*( 1) C 16 16.69 1.20 0.127 27. LP ( 1) N 17 /116. RY*( 5) C 16 0.81 4.49 0.054 27. LP ( 1) N 17 /156. BD*( 1) C 13 - C 16 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) C 1 - H 2 1.98974 -0.72133 157(v) 2. BD ( 1) C 1 - H 3 1.99102 -0.72199 153(v) 3. BD ( 1) C 1 - H 4 1.98996 -0.72016 149(v) 4. BD ( 1) C 1 - N 18 1.98448 -0.92019 72(v),94(v),147(v),151(v) 155(v),51(v),149(g),153(g) 157(g) 5. BD ( 1) C 5 - H 6 1.98973 -0.72526 157(v) 6. BD ( 1) C 5 - H 7 1.99104 -0.72680 145(v) 7. BD ( 1) C 5 - H 8 1.99103 -0.72680 153(v) 8. BD ( 1) C 5 - N 18 1.98350 -0.92284 156(v),95(v),144(v),150(v) 73(v),29(v),157(g),145(g) 153(g) 9. BD ( 1) C 9 - H 10 1.98996 -0.72016 149(v) 10. BD ( 1) C 9 - H 11 1.99102 -0.72199 145(v) 11. BD ( 1) C 9 - H 12 1.98974 -0.72133 157(v) 12. BD ( 1) C 9 - N 18 1.98448 -0.92019 28(v),94(v),148(v),143(v) 154(v),51(v),149(g),145(g) 157(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74004 159(v),158(v),153(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74004 159(v),158(v),145(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 1.98886 -0.91561 158(g),122(v),149(v),154(g) 155(g) 16. BD ( 1) C 13 - N 18 1.97746 -0.92402 160(v),158(v),50(v),146(v) 142(v),152(v),29(v),73(v) 114(v),145(g),153(g) 17. BD ( 1) C 16 - N 17 1.99595 -1.21721 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 17 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 16 - N 17 1.96826 -0.50996 157(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30161 46(v),38(v),42(v) 21. CR ( 1) C 5 1.99946 -10.30705 60(v),64(v),68(v) 22. CR ( 1) C 9 1.99945 -10.30161 82(v),90(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34253 158(v),112(v),140(v),104(v) 108(v) 24. CR ( 1) C 16 1.99940 -10.27373 95(v),122(v),123(v),158(g) 25. CR ( 1) N 17 1.99965 -14.25138 112(v),156(v) 26. CR ( 1) N 18 1.99950 -14.50021 30(v),74(v),52(v) 27. LP ( 1) N 17 1.96784 -0.68178 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00309 0.66744 29. RY*( 2) C 1 0.00283 0.67222 30. RY*( 3) C 1 0.00149 0.89026 31. RY*( 4) C 1 0.00029 0.83114 32. RY*( 5) C 1 0.00002 1.99619 33. RY*( 6) C 1 0.00002 1.91461 34. RY*( 7) C 1 0.00002 2.02572 35. RY*( 8) C 1 0.00002 2.18404 36. RY*( 9) C 1 0.00002 2.07619 37. RY*( 10) C 1 0.00000 3.83416 38. RY*( 1) H 2 0.00048 0.46260 39. RY*( 2) H 2 0.00005 2.16544 40. RY*( 3) H 2 0.00005 2.14717 41. RY*( 4) H 2 0.00000 2.76640 42. RY*( 1) H 3 0.00050 0.46292 43. RY*( 2) H 3 0.00005 2.16180 44. RY*( 3) H 3 0.00005 2.14901 45. RY*( 4) H 3 0.00000 2.76598 46. RY*( 1) H 4 0.00062 0.50560 47. RY*( 2) H 4 0.00006 2.18102 48. RY*( 3) H 4 0.00005 2.16972 49. RY*( 4) H 4 0.00001 2.75525 50. RY*( 1) C 5 0.00309 0.67159 51. RY*( 2) C 5 0.00304 0.67769 52. RY*( 3) C 5 0.00137 0.93128 53. RY*( 4) C 5 0.00027 0.82953 54. RY*( 5) C 5 0.00002 1.88171 55. RY*( 6) C 5 0.00001 1.86922 56. RY*( 7) C 5 0.00001 2.13185 57. RY*( 8) C 5 0.00002 2.10153 58. RY*( 9) C 5 0.00001 2.13803 59. RY*( 10) C 5 0.00000 3.86299 60. RY*( 1) H 6 0.00046 0.45762 61. RY*( 2) H 6 0.00005 2.15429 62. RY*( 3) H 6 0.00006 2.15932 63. RY*( 4) H 6 0.00000 2.76444 64. RY*( 1) H 7 0.00051 0.46156 65. RY*( 2) H 7 0.00005 2.14608 66. RY*( 3) H 7 0.00006 2.15969 67. RY*( 4) H 7 0.00000 2.75738 68. RY*( 1) H 8 0.00051 0.46156 69. RY*( 2) H 8 0.00005 2.14608 70. RY*( 3) H 8 0.00006 2.15970 71. RY*( 4) H 8 0.00000 2.75738 72. RY*( 1) C 9 0.00309 0.66743 73. RY*( 2) C 9 0.00283 0.67218 74. RY*( 3) C 9 0.00149 0.89025 75. RY*( 4) C 9 0.00029 0.83115 76. RY*( 5) C 9 0.00002 1.99602 77. RY*( 6) C 9 0.00002 1.91482 78. RY*( 7) C 9 0.00002 2.02436 79. RY*( 8) C 9 0.00002 2.18554 80. RY*( 9) C 9 0.00002 2.07604 81. RY*( 10) C 9 0.00000 3.83412 82. RY*( 1) H 10 0.00062 0.50559 83. RY*( 2) H 10 0.00006 2.18105 84. RY*( 3) H 10 0.00005 2.16968 85. RY*( 4) H 10 0.00001 2.75526 86. RY*( 1) H 11 0.00050 0.46292 87. RY*( 2) H 11 0.00005 2.16179 88. RY*( 3) H 11 0.00005 2.14901 89. RY*( 4) H 11 0.00000 2.76598 90. RY*( 1) H 12 0.00048 0.46259 91. RY*( 2) H 12 0.00005 2.16545 92. RY*( 3) H 12 0.00005 2.14715 93. RY*( 4) H 12 0.00000 2.76639 94. RY*( 1) C 13 0.00384 0.88518 95. RY*( 2) C 13 0.00323 0.64917 96. RY*( 3) C 13 0.00182 1.19143 97. RY*( 4) C 13 0.00064 1.18691 98. RY*( 5) C 13 0.00038 1.94411 99. RY*( 6) C 13 0.00037 1.33235 100. RY*( 7) C 13 0.00004 1.99917 101. RY*( 8) C 13 0.00003 4.09606 102. RY*( 9) C 13 0.00001 1.97681 103. RY*( 10) C 13 0.00001 1.99134 104. RY*( 1) H 14 0.00094 0.47820 105. RY*( 2) H 14 0.00005 2.16388 106. RY*( 3) H 14 0.00005 2.18620 107. RY*( 4) H 14 0.00001 2.74345 108. RY*( 1) H 15 0.00094 0.47820 109. RY*( 2) H 15 0.00005 2.16390 110. RY*( 3) H 15 0.00005 2.18623 111. RY*( 4) H 15 0.00001 2.74343 112. RY*( 1) C 16 0.01851 0.52134 113. RY*( 2) C 16 0.00266 0.70700 114. RY*( 3) C 16 0.00211 0.69738 115. RY*( 4) C 16 0.00086 0.93524 116. RY*( 5) C 16 0.00009 3.80469 117. RY*( 6) C 16 0.00003 1.72055 118. RY*( 7) C 16 0.00002 2.01369 119. RY*( 8) C 16 0.00002 2.54483 120. RY*( 9) C 16 0.00001 1.86767 121. RY*( 10) C 16 0.00001 1.83911 122. RY*( 1) N 17 0.00222 1.54152 123. RY*( 2) N 17 0.00016 1.12186 124. RY*( 3) N 17 0.00002 0.98128 125. RY*( 4) N 17 0.00000 3.82185 126. RY*( 5) N 17 0.00001 0.64922 127. RY*( 6) N 17 0.00000 1.66235 128. RY*( 7) N 17 0.00000 1.72674 129. RY*( 8) N 17 0.00000 1.57985 130. RY*( 9) N 17 0.00001 1.83715 131. RY*( 10) N 17 0.00000 1.65083 132. RY*( 1) N 18 0.00075 1.51340 133. RY*( 2) N 18 0.00075 1.57136 134. RY*( 3) N 18 0.00068 1.72017 135. RY*( 4) N 18 0.00065 1.94763 136. RY*( 5) N 18 0.00061 1.72861 137. RY*( 6) N 18 0.00057 2.03326 138. RY*( 7) N 18 0.00040 1.26642 139. RY*( 8) N 18 0.00022 1.12508 140. RY*( 9) N 18 0.00020 0.77784 141. RY*( 10) N 18 0.00001 3.81913 142. BD*( 1) C 1 - H 2 0.00412 0.26937 143. BD*( 1) C 1 - H 3 0.00444 0.26689 144. BD*( 1) C 1 - H 4 0.00556 0.27691 145. BD*( 1) C 1 - N 18 0.01787 0.04448 146. BD*( 1) C 5 - H 6 0.00406 0.26668 147. BD*( 1) C 5 - H 7 0.00470 0.26293 148. BD*( 1) C 5 - H 8 0.00470 0.26293 149. BD*( 1) C 5 - N 18 0.01630 0.04347 150. BD*( 1) C 9 - H 10 0.00556 0.27691 151. BD*( 1) C 9 - H 11 0.00444 0.26689 152. BD*( 1) C 9 - H 12 0.00412 0.26936 153. BD*( 1) C 9 - N 18 0.01787 0.04448 154. BD*( 1) C 13 - H 14 0.01269 0.24914 155. BD*( 1) C 13 - H 15 0.01269 0.24914 156. BD*( 1) C 13 - C 16 0.02336 0.25338 157. BD*( 1) C 13 - N 18 0.04335 0.01911 158. BD*( 1) C 16 - N 17 0.00989 0.71765 159. BD*( 2) C 16 - N 17 0.02867 -0.07051 160. BD*( 3) C 16 - N 17 0.01521 -0.07047 ------------------------------- Total Lewis 53.68732 ( 99.4210%) Valence non-Lewis 0.23959 ( 0.4437%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\13-O ct-2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\ \Title Card Required\\1,1\C,0,-1.848099,0.870079,0.2781\H,0,-1.454202, -0.145799,0.257118\H,0,-1.482302,1.39571,1.160698\H,0,-2.937587,0.8521 64,0.273563\C,0,0.149891,1.634544,-0.957878\H,0,0.522405,0.610475,-0.9 56894\H,0,0.492823,2.154454,-1.85288\H,0,0.491157,2.155549,-0.062875\C ,0,-1.84583,0.868482,-2.196557\H,0,-2.935328,0.850741,-2.194092\H,0,-1 .478256,1.392862,-3.07916\H,0,-1.452134,-0.14743,-2.173453\C,0,-1.8712 7,3.032447,-0.960646\H,0,-1.472102,3.529112,-0.071931\H,0,-1.470739,3. 527862,-1.849447\C,0,-3.330081,3.088399,-0.961805\N,0,-4.489496,3.1097 47,-0.962735\N,0,-1.361117,1.593658,-0.959251\\Version=ES64L-G09RevD.0 1\HF=-306.3937848\RMSD=4.149e-09\Dipole=2.151373,-0.7168726,0.0021702\ Quadrupole=-8.6235924,7.0159644,1.607628,-1.3752997,2.7290559,-5.30148 69\PG=C01 [X(C5H11N2)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:06:26 2013.