Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86666/Gau-11978.inp" -scrdir="/home/scan-user-1/run/86666/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11979. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367375.cx1b/rwf ---------------------------------------------------- # mp2/6-311+g(2d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.33477 -1.12494 0.00005 C 0.9859 -0.70964 0.00008 C 0.9859 0.70964 0. C -0.33477 1.12494 -0.00008 N -1.11997 0. -0.00004 H -2.1286 0. -0.00008 H -0.76983 -2.11264 0.00008 H 1.84726 -1.36129 0.00016 H 1.84726 1.36129 0. H -0.76983 2.11264 -0.00015 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334771 -1.124942 0.000047 2 6 0 0.985901 -0.709640 0.000082 3 6 0 0.985901 0.709640 -0.000001 4 6 0 -0.334771 1.124942 -0.000079 5 7 0 -1.119974 0.000000 -0.000041 6 1 0 -2.128597 0.000000 -0.000083 7 1 0 -0.769831 -2.112638 0.000083 8 1 0 1.847258 -1.361292 0.000156 9 1 0 1.847258 1.361292 -0.000003 10 1 0 -0.769831 2.112638 -0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384431 0.000000 3 C 2.260501 1.419280 0.000000 4 C 2.249884 2.260501 1.384431 0.000000 5 N 1.371874 2.222228 2.222228 1.371874 0.000000 6 H 2.117382 3.194321 3.194321 2.117382 1.008623 7 H 1.079269 2.247443 3.323830 3.266680 2.141457 8 H 2.194792 1.080086 2.242921 3.307962 3.264595 9 H 3.307962 2.242921 1.080086 2.194792 3.264595 10 H 3.266681 3.323830 2.247443 1.079269 2.141457 6 7 8 9 10 6 H 0.000000 7 H 2.511869 0.000000 8 H 4.202444 2.722807 0.000000 9 H 4.202444 4.349407 2.722584 0.000000 10 H 2.511869 4.225276 4.349407 2.722807 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334771 -1.124942 0.000047 2 6 0 0.985901 -0.709640 0.000082 3 6 0 0.985901 0.709640 -0.000001 4 6 0 -0.334771 1.124942 -0.000079 5 7 0 -1.119974 0.000000 -0.000041 6 1 0 -2.128597 0.000000 -0.000083 7 1 0 -0.769831 -2.112638 0.000083 8 1 0 1.847258 -1.361292 0.000156 9 1 0 1.847258 1.361292 -0.000003 10 1 0 -0.769831 2.112638 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1571479 8.9890817 4.5361683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7704130656 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=96622275. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -208.867477311 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064415D+03 Fully in-core method, ICMem= 253044900. JobTyp=1 Pass 1 fully in-core, NPsUse= 8. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3689827000D-01 E2= -0.1012439220D+00 alpha-beta T2 = 0.1956677834D+00 E2= -0.5708593751D+00 beta-beta T2 = 0.3689827000D-01 E2= -0.1012439220D+00 ANorm= 0.1126705074D+01 E2 = -0.7733472191D+00 EUMP2 = -0.20964082452987D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.60765 -11.25414 -11.25410 -11.21148 -11.21042 Alpha occ. eigenvalues -- -1.29170 -1.04198 -0.97660 -0.79387 -0.76774 Alpha occ. eigenvalues -- -0.73650 -0.59290 -0.58465 -0.56526 -0.54707 Alpha occ. eigenvalues -- -0.53063 -0.34599 -0.29534 Alpha virt. eigenvalues -- 0.06130 0.07869 0.08583 0.09929 0.11097 Alpha virt. eigenvalues -- 0.11124 0.14563 0.14640 0.14746 0.15482 Alpha virt. eigenvalues -- 0.16212 0.16903 0.19942 0.20895 0.21909 Alpha virt. eigenvalues -- 0.22717 0.23376 0.27382 0.28001 0.28291 Alpha virt. eigenvalues -- 0.30387 0.31212 0.32379 0.33578 0.34561 Alpha virt. eigenvalues -- 0.35588 0.39034 0.40874 0.42326 0.51105 Alpha virt. eigenvalues -- 0.56830 0.58535 0.61745 0.66985 0.67247 Alpha virt. eigenvalues -- 0.69461 0.72668 0.73248 0.75419 0.75741 Alpha virt. eigenvalues -- 0.75770 0.77778 0.82394 0.82993 0.86894 Alpha virt. eigenvalues -- 0.91783 0.92021 0.93318 0.93892 0.94727 Alpha virt. eigenvalues -- 0.95202 0.97313 0.99023 1.02718 1.03664 Alpha virt. eigenvalues -- 1.04009 1.07838 1.12253 1.13449 1.18570 Alpha virt. eigenvalues -- 1.24310 1.24524 1.32784 1.34287 1.41461 Alpha virt. eigenvalues -- 1.44939 1.47081 1.51881 1.52019 1.53846 Alpha virt. eigenvalues -- 1.60867 1.61886 1.62617 1.66254 1.68942 Alpha virt. eigenvalues -- 1.69803 1.75673 1.80544 1.83590 1.90618 Alpha virt. eigenvalues -- 1.92533 2.03726 2.05132 2.13927 2.14263 Alpha virt. eigenvalues -- 2.36738 2.40771 2.42383 2.48317 2.61948 Alpha virt. eigenvalues -- 2.72972 2.74798 2.83188 2.94153 2.96752 Alpha virt. eigenvalues -- 2.98669 3.02203 3.06968 3.11844 3.13700 Alpha virt. eigenvalues -- 3.14757 3.20545 3.25312 3.38442 3.39798 Alpha virt. eigenvalues -- 3.44333 3.50008 3.51576 3.52587 3.58854 Alpha virt. eigenvalues -- 3.58904 3.61313 3.74686 3.76587 3.80814 Alpha virt. eigenvalues -- 3.84162 3.94282 3.96315 3.96849 3.96909 Alpha virt. eigenvalues -- 3.99222 4.02030 4.02768 4.08360 4.08655 Alpha virt. eigenvalues -- 4.09932 4.12288 4.30460 4.30765 4.37458 Alpha virt. eigenvalues -- 4.40055 4.41335 4.88572 5.00074 5.27850 Alpha virt. eigenvalues -- 5.41930 5.44998 5.45286 5.75023 5.84967 Alpha virt. eigenvalues -- 5.99763 6.04914 24.89917 25.16717 25.25144 Alpha virt. eigenvalues -- 25.26680 37.02619 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.60765 -11.25414 -11.25410 -11.21148 -11.21042 1 1 C 1S 0.00002 -0.39831 0.39832 -0.00608 -0.00611 2 2S -0.00004 -0.32984 0.32986 -0.00508 -0.00513 3 2PX -0.00006 0.00064 -0.00063 0.00019 0.00017 4 2PY 0.00007 -0.00032 0.00032 0.00003 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00028 -0.00347 0.00318 0.00017 0.00048 7 3PX -0.00016 -0.00080 0.00073 0.00002 0.00023 8 3PY 0.00030 -0.00019 0.00002 0.00003 0.00011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00157 0.00046 -0.00096 0.00022 -0.00002 11 4PX 0.00015 -0.00053 0.00036 0.00001 0.00013 12 4PY 0.00091 0.00041 -0.00054 0.00026 -0.00003 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00012 -0.00239 -0.00210 -0.00213 15 5PX 0.00015 -0.00056 -0.00066 -0.00063 0.00010 16 5PY 0.00001 0.00030 -0.00017 -0.00020 -0.00067 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00003 0.00029 -0.00027 -0.00002 -0.00004 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00002 0.00000 -0.00001 0.00007 0.00006 22 6D-2 -0.00008 -0.00008 0.00007 0.00005 0.00004 23 7D 0 -0.00006 -0.00027 0.00006 0.00005 0.00026 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00002 -0.00033 0.00010 -0.00009 0.00017 27 7D-2 0.00001 -0.00014 0.00045 -0.00028 -0.00034 28 2 C 1S 0.00000 -0.00598 0.00594 0.39823 0.39833 29 2S 0.00000 -0.00489 0.00489 0.32975 0.32995 30 2PX -0.00001 0.00018 -0.00017 0.00009 0.00008 31 2PY -0.00001 0.00007 -0.00005 0.00010 -0.00019 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00007 -0.00051 0.00016 0.00380 0.00313 34 3PX 0.00010 -0.00003 0.00014 -0.00043 -0.00042 35 3PY -0.00001 -0.00012 -0.00008 0.00044 0.00005 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00047 0.00166 -0.00046 -0.00098 -0.00178 38 4PX 0.00040 -0.00096 0.00031 0.00032 0.00064 39 4PY -0.00010 0.00018 0.00008 -0.00029 -0.00051 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00013 -0.00218 0.00197 0.00212 0.00531 42 5PX 0.00001 -0.00020 -0.00041 -0.00052 -0.00041 43 5PY -0.00005 -0.00097 -0.00032 -0.00010 0.00128 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00004 -0.00002 -0.00033 -0.00025 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00001 -0.00006 0.00005 -0.00005 0.00011 49 6D-2 0.00000 -0.00005 0.00004 -0.00003 -0.00004 50 7D 0 -0.00005 -0.00027 0.00008 0.00028 0.00008 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00005 0.00036 -0.00022 0.00022 -0.00005 54 7D-2 -0.00007 0.00021 -0.00009 0.00012 -0.00031 55 3 C 1S 0.00000 0.00598 0.00594 0.39823 -0.39833 56 2S 0.00000 0.00489 0.00489 0.32975 -0.32995 57 2PX -0.00001 -0.00018 -0.00017 0.00009 -0.00008 58 2PY 0.00001 0.00007 0.00005 -0.00010 -0.00019 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00007 0.00051 0.00016 0.00380 -0.00313 61 3PX 0.00010 0.00003 0.00014 -0.00043 0.00042 62 3PY 0.00001 -0.00012 0.00008 -0.00044 0.00005 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00047 -0.00166 -0.00046 -0.00098 0.00178 65 4PX 0.00040 0.00096 0.00031 0.00032 -0.00064 66 4PY 0.00010 0.00018 -0.00008 0.00029 -0.00051 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00013 0.00218 0.00197 0.00212 -0.00531 69 5PX 0.00001 0.00020 -0.00041 -0.00052 0.00041 70 5PY 0.00005 -0.00097 0.00032 0.00010 0.00128 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 -0.00004 -0.00002 -0.00033 0.00025 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00001 0.00006 0.00005 -0.00005 -0.00011 76 6D-2 0.00000 -0.00005 -0.00004 0.00003 -0.00004 77 7D 0 -0.00005 0.00027 0.00008 0.00028 -0.00008 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00005 -0.00036 -0.00022 0.00022 0.00005 81 7D-2 0.00007 0.00021 0.00009 -0.00012 -0.00031 82 4 C 1S 0.00002 0.39831 0.39831 -0.00608 0.00611 83 2S -0.00004 0.32984 0.32986 -0.00508 0.00513 84 2PX -0.00006 -0.00064 -0.00063 0.00019 -0.00017 85 2PY -0.00007 -0.00032 -0.00032 -0.00003 0.00004 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00028 0.00347 0.00318 0.00017 -0.00048 88 3PX -0.00016 0.00080 0.00073 0.00002 -0.00023 89 3PY -0.00030 -0.00019 -0.00002 -0.00003 0.00011 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00157 -0.00046 -0.00096 0.00022 0.00002 92 4PX 0.00015 0.00053 0.00036 0.00001 -0.00013 93 4PY -0.00091 0.00041 0.00054 -0.00026 -0.00003 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 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158 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10 H 1S 0.00000 0.00000 0.00000 0.00012 -0.00002 161 2S 0.00001 0.00000 0.00000 0.00080 -0.00012 162 3S -0.00001 0.00000 0.00000 0.00014 -0.00006 163 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 4PY 0.00001 0.00000 0.00000 0.00009 0.00000 165 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 136 137 138 139 140 136 6 H 1S 0.07452 137 2S 0.07928 0.16997 138 3S -0.00290 -0.00841 0.00613 139 4PX 0.00000 0.00000 0.00000 0.00381 140 4PY 0.00000 0.00000 0.00000 0.00000 0.00035 141 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 7 H 1S 0.00000 -0.00001 -0.00021 0.00000 0.00000 143 2S -0.00001 -0.00013 -0.00108 0.00000 -0.00002 144 3S -0.00016 -0.00072 -0.00015 -0.00003 -0.00006 145 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 146 4PY 0.00000 -0.00002 -0.00006 0.00000 0.00000 147 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 150 3S 0.00000 -0.00002 -0.00011 0.00000 0.00000 151 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 156 3S 0.00000 -0.00002 -0.00011 0.00000 0.00000 157 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10 H 1S 0.00000 -0.00001 -0.00021 0.00000 0.00000 161 2S -0.00001 -0.00013 -0.00108 0.00000 -0.00002 162 3S -0.00016 -0.00072 -0.00015 -0.00003 -0.00006 163 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 164 4PY 0.00000 -0.00002 -0.00006 0.00000 0.00000 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 4PZ 0.00139 142 7 H 1S 0.00000 0.07513 143 2S 0.00000 0.08294 0.18377 144 3S 0.00000 0.00895 0.02950 0.01237 145 4PX 0.00000 0.00000 0.00000 0.00000 0.00050 146 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 8 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 149 2S 0.00000 0.00000 -0.00006 -0.00058 -0.00001 150 3S 0.00000 -0.00009 -0.00041 -0.00058 -0.00004 151 4PX 0.00000 0.00000 -0.00001 -0.00005 0.00000 152 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 156 3S 0.00000 0.00000 -0.00002 -0.00007 0.00000 157 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 162 3S 0.00000 0.00000 -0.00003 -0.00006 0.00000 163 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4PY 0.00222 147 4PZ 0.00000 0.00051 148 8 H 1S 0.00000 0.00000 0.07536 149 2S 0.00000 0.00000 0.08525 0.19354 150 3S 0.00000 0.00000 0.00961 0.03295 0.01349 151 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 155 2S 0.00000 0.00000 0.00000 -0.00007 -0.00057 156 3S 0.00000 0.00000 -0.00012 -0.00057 -0.00068 157 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 0.00000 0.00000 -0.00001 -0.00005 159 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 162 3S 0.00000 0.00000 0.00000 -0.00002 -0.00007 163 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4PX 0.00168 152 4PY 0.00000 0.00106 153 4PZ 0.00000 0.00000 0.00055 154 9 H 1S 0.00000 0.00000 0.00000 0.07536 155 2S 0.00000 -0.00001 0.00000 0.08525 0.19354 156 3S 0.00000 -0.00005 0.00000 0.00961 0.03295 157 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 162 3S 0.00000 0.00000 0.00000 -0.00011 -0.00058 163 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 164 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 3S 0.01349 157 4PX 0.00000 0.00168 158 4PY 0.00000 0.00000 0.00106 159 4PZ 0.00000 0.00000 0.00000 0.00055 160 10 H 1S -0.00009 0.00000 0.00000 0.00000 0.07513 161 2S -0.00041 -0.00001 0.00000 0.00000 0.08294 162 3S -0.00058 -0.00005 0.00000 0.00000 0.00895 163 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 164 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2S 0.18377 162 3S 0.02950 0.01237 163 4PX 0.00000 0.00000 0.00050 164 4PY 0.00000 0.00000 0.00000 0.00222 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00051 Gross orbital populations: 1 1 1 C 1S 1.10337 2 2S 0.89090 3 2PX 0.21598 4 2PY 0.20131 5 2PZ 0.16779 6 3S 0.72710 7 3PX 0.52737 8 3PY 0.48951 9 3PZ 0.45172 10 4S 0.36964 11 4PX 0.15377 12 4PY 0.12160 13 4PZ 0.37947 14 5S 0.05521 15 5PX 0.00130 16 5PY 0.01828 17 5PZ 0.04570 18 6D 0 0.00251 19 6D+1 0.00350 20 6D-1 0.00205 21 6D+2 0.00593 22 6D-2 0.00988 23 7D 0 0.00235 24 7D+1 0.03469 25 7D-1 0.00752 26 7D+2 0.03157 27 7D-2 0.03712 28 2 C 1S 1.10329 29 2S 0.89091 30 2PX 0.21755 31 2PY 0.21371 32 2PZ 0.16339 33 3S 0.72119 34 3PX 0.52641 35 3PY 0.53121 36 3PZ 0.45024 37 4S 0.43617 38 4PX 0.19607 39 4PY 0.18431 40 4PZ 0.40826 41 5S -0.03384 42 5PX 0.00187 43 5PY -0.01402 44 5PZ 0.02601 45 6D 0 0.00207 46 6D+1 0.00184 47 6D-1 0.00185 48 6D+2 0.00726 49 6D-2 0.00536 50 7D 0 0.00230 51 7D+1 0.01564 52 7D-1 0.02145 53 7D+2 0.01769 54 7D-2 0.02625 55 3 C 1S 1.10329 56 2S 0.89091 57 2PX 0.21755 58 2PY 0.21371 59 2PZ 0.16339 60 3S 0.72119 61 3PX 0.52641 62 3PY 0.53121 63 3PZ 0.45024 64 4S 0.43617 65 4PX 0.19607 66 4PY 0.18431 67 4PZ 0.40826 68 5S -0.03384 69 5PX 0.00187 70 5PY -0.01402 71 5PZ 0.02601 72 6D 0 0.00207 73 6D+1 0.00184 74 6D-1 0.00185 75 6D+2 0.00726 76 6D-2 0.00536 77 7D 0 0.00230 78 7D+1 0.01564 79 7D-1 0.02145 80 7D+2 0.01769 81 7D-2 0.02625 82 4 C 1S 1.10337 83 2S 0.89090 84 2PX 0.21598 85 2PY 0.20131 86 2PZ 0.16779 87 3S 0.72710 88 3PX 0.52737 89 3PY 0.48951 90 3PZ 0.45172 91 4S 0.36964 92 4PX 0.15377 93 4PY 0.12160 94 4PZ 0.37947 95 5S 0.05521 96 5PX 0.00130 97 5PY 0.01828 98 5PZ 0.04570 99 6D 0 0.00251 100 6D+1 0.00350 101 6D-1 0.00205 102 6D+2 0.00593 103 6D-2 0.00988 104 7D 0 0.00235 105 7D+1 0.03469 106 7D-1 0.00752 107 7D+2 0.03157 108 7D-2 0.03712 109 5 N 1S 1.09427 110 2S 0.90071 111 2PX 0.23939 112 2PY 0.23837 113 2PZ 0.28014 114 3S 0.82228 115 3PX 0.59258 116 3PY 0.60959 117 3PZ 0.67847 118 4S 0.64371 119 4PX 0.24777 120 4PY 0.28119 121 4PZ 0.60382 122 5S 0.00354 123 5PX 0.02358 124 5PY -0.02122 125 5PZ -0.00002 126 6D 0 0.00079 127 6D+1 0.00030 128 6D-1 0.00130 129 6D+2 0.00275 130 6D-2 0.00312 131 7D 0 0.00341 132 7D+1 0.00581 133 7D-1 0.02537 134 7D+2 0.02249 135 7D-2 0.01506 136 6 H 1S 0.26221 137 2S 0.47439 138 3S -0.05267 139 4PX 0.03243 140 4PY 0.00571 141 4PZ 0.01555 142 7 H 1S 0.26688 143 2S 0.53761 144 3S 0.04931 145 4PX 0.00539 146 4PY 0.01899 147 4PZ 0.00666 148 8 H 1S 0.26731 149 2S 0.55017 150 3S 0.05659 151 4PX 0.01464 152 4PY 0.00992 153 4PZ 0.00684 154 9 H 1S 0.26731 155 2S 0.55017 156 3S 0.05659 157 4PX 0.01464 158 4PY 0.00992 159 4PZ 0.00684 160 10 H 1S 0.26688 161 2S 0.53761 162 3S 0.04931 163 4PX 0.00539 164 4PY 0.01899 165 4PZ 0.00666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973298 0.644231 -0.068024 -0.160038 0.327624 -0.040470 2 C 0.644231 4.723407 0.525526 -0.068024 -0.097889 0.007777 3 C -0.068024 0.525526 4.723407 0.644231 -0.097889 0.007777 4 C -0.160038 -0.068024 0.644231 4.973298 0.327624 -0.040470 5 N 0.327624 -0.097889 -0.097889 0.327624 6.500184 0.416607 6 H -0.040470 0.007777 0.007777 -0.040470 0.416607 0.392101 7 H 0.412509 -0.011695 0.000413 0.008938 -0.037749 -0.002662 8 H -0.048830 0.437899 -0.037181 0.007905 0.008900 -0.000191 9 H 0.007905 -0.037181 0.437899 -0.048830 0.008900 -0.000191 10 H 0.008938 0.000413 -0.011695 0.412509 -0.037749 -0.002662 7 8 9 10 1 C 0.412509 -0.048830 0.007905 0.008938 2 C -0.011695 0.437899 -0.037181 0.000413 3 C 0.000413 -0.037181 0.437899 -0.011695 4 C 0.008938 0.007905 -0.048830 0.412509 5 N -0.037749 0.008900 0.008900 -0.037749 6 H -0.002662 -0.000191 -0.000191 -0.002662 7 H 0.517271 -0.001972 -0.000102 -0.000115 8 H -0.001972 0.541299 -0.002260 -0.000102 9 H -0.000102 -0.002260 0.541299 -0.001972 10 H -0.000115 -0.000102 -0.001972 0.517271 Mulliken charges: 1 1 C -0.057145 2 C -0.124463 3 C -0.124463 4 C -0.057145 5 N -0.318563 6 H 0.262384 7 H 0.115165 8 H 0.094533 9 H 0.094533 10 H 0.115165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058020 2 C -0.029930 3 C -0.029930 4 C 0.058020 5 N -0.056179 Electronic spatial extent (au): = 307.3100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9013 Y= 0.0000 Z= -0.0001 Tot= 1.9013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6546 YY= -26.8848 ZZ= -35.2634 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9463 YY= 1.7161 ZZ= -6.6624 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3863 YYY= 0.0000 ZZZ= -0.0003 XYY= -3.3624 XXY= 0.0000 XXZ= -0.0003 XZZ= -2.5062 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.7485 YYYY= -177.5211 ZZZZ= -45.0498 XXXY= 0.0000 XXXZ= -0.0008 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= -0.0034 ZZZY= 0.0055 XXYY= -55.7396 XXZZ= -43.3601 YYZZ= -47.3254 XXYZ= 0.0007 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.607704130656D+02 E-N=-8.086145918255D+02 KE= 2.085548578208D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.607650 22.120357 2 O -11.254138 16.022939 3 O -11.254096 16.023482 4 O -11.211482 16.015435 5 O -11.210422 16.027421 6 O -1.291697 1.791677 7 O -1.041984 1.624483 8 O -0.976603 1.609758 9 O -0.793866 1.456380 10 O -0.767744 1.441643 11 O -0.736504 1.139438 12 O -0.592898 1.400251 13 O -0.584652 1.397370 14 O -0.565258 1.171243 15 O -0.547072 1.341628 16 O -0.530628 1.365207 17 O -0.345992 1.244325 18 O -0.295338 1.084392 19 V 0.061296 0.164575 20 V 0.078691 0.143741 21 V 0.085834 0.150025 22 V 0.099287 0.152280 23 V 0.110972 0.264853 24 V 0.111236 0.199788 25 V 0.145630 0.189013 26 V 0.146400 0.359987 27 V 0.147465 0.175174 28 V 0.154825 0.268197 29 V 0.162119 0.309564 30 V 0.169026 0.211739 31 V 0.199419 0.941350 32 V 0.208946 0.242581 33 V 0.219086 0.242274 34 V 0.227172 0.364999 35 V 0.233758 0.396289 36 V 0.273820 0.343125 37 V 0.280011 1.141089 38 V 0.282911 0.644191 39 V 0.303873 0.709272 40 V 0.312120 0.603824 41 V 0.323794 0.723984 42 V 0.335784 0.687717 43 V 0.345607 0.605234 44 V 0.355883 0.660361 45 V 0.390340 0.888216 46 V 0.408740 1.041884 47 V 0.423261 1.274392 48 V 0.511050 1.140930 49 V 0.568303 1.167538 50 V 0.585350 1.166515 51 V 0.617450 1.498918 52 V 0.669851 1.062362 53 V 0.672473 1.419738 54 V 0.694614 1.497695 55 V 0.726678 1.310815 56 V 0.732477 1.409874 57 V 0.754186 1.526974 58 V 0.757408 1.793943 59 V 0.757701 1.482564 60 V 0.777781 1.399232 61 V 0.823936 1.442579 62 V 0.829932 1.641575 63 V 0.868939 1.809493 64 V 0.917834 1.356324 65 V 0.920211 1.870098 66 V 0.933176 1.963903 67 V 0.938922 1.921992 68 V 0.947275 1.392363 69 V 0.952020 1.972949 70 V 0.973132 1.973747 71 V 0.990227 2.073933 72 V 1.027181 1.886789 73 V 1.036642 2.029162 74 V 1.040088 1.891690 75 V 1.078382 1.492203 76 V 1.122534 2.341217 77 V 1.134489 1.788000 78 V 1.185697 1.889811 79 V 1.243101 2.031548 80 V 1.245243 2.172557 81 V 1.327841 2.047606 82 V 1.342873 1.681857 83 V 1.414608 1.774080 84 V 1.449393 2.479463 85 V 1.470807 1.870607 86 V 1.518814 2.238549 87 V 1.520189 2.388566 88 V 1.538461 2.396943 89 V 1.608667 2.764350 90 V 1.618855 2.113559 91 V 1.626166 2.260451 92 V 1.662540 2.308658 93 V 1.689423 2.610990 94 V 1.698031 2.819214 95 V 1.756726 2.787769 96 V 1.805440 2.464447 97 V 1.835899 2.228730 98 V 1.906176 2.307519 99 V 1.925328 2.765603 100 V 2.037260 3.189095 101 V 2.051320 3.138107 102 V 2.139266 2.664434 103 V 2.142631 2.650331 104 V 2.367378 2.796441 105 V 2.407706 2.953463 106 V 2.423828 2.813616 107 V 2.483174 3.161142 108 V 2.619483 4.191258 109 V 2.729716 3.316976 110 V 2.747983 3.908344 111 V 2.831885 3.597754 112 V 2.941528 4.794454 113 V 2.967519 4.411339 114 V 2.986692 4.180042 115 V 3.022027 4.031538 116 V 3.069677 4.299582 117 V 3.118436 6.374930 118 V 3.137004 4.556796 119 V 3.147568 4.290305 120 V 3.205454 6.387591 121 V 3.253120 6.261043 122 V 3.384417 6.261406 123 V 3.397980 4.773641 124 V 3.443325 5.396821 125 V 3.500076 4.874238 126 V 3.515764 4.996454 127 V 3.525875 5.238567 128 V 3.588541 5.050375 129 V 3.589041 5.713512 130 V 3.613129 5.114361 131 V 3.746863 5.079992 132 V 3.765870 5.178522 133 V 3.808137 5.582932 134 V 3.841622 6.071628 135 V 3.942816 6.479282 136 V 3.963152 5.345943 137 V 3.968485 6.539692 138 V 3.969092 5.306137 139 V 3.992222 6.766028 140 V 4.020300 5.386218 141 V 4.027679 6.845379 142 V 4.083599 6.581809 143 V 4.086553 6.176631 144 V 4.099324 6.434482 145 V 4.122882 6.108062 146 V 4.304604 6.473822 147 V 4.307648 5.847706 148 V 4.374578 8.960527 149 V 4.400546 6.119595 150 V 4.413353 6.256331 151 V 4.885719 6.798398 152 V 5.000735 7.259516 153 V 5.278502 7.989957 154 V 5.419296 7.436698 155 V 5.449977 8.522258 156 V 5.452858 7.460361 157 V 5.750229 8.117691 158 V 5.849668 8.995910 159 V 5.997627 9.427651 160 V 6.049139 8.077106 161 V 24.899166 60.379912 162 V 25.167170 60.467050 163 V 25.251444 60.494827 164 V 25.266798 60.499784 165 V 37.026187 89.116709 Total kinetic energy from orbitals= 2.085548578208D+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: 82455 in NPA, 109522 in NBO (1703935420 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -11.10872 2 C 1 S Val( 2S) 0.91868 -0.14259 3 C 1 S Ryd( 3S) 0.00164 1.08453 4 C 1 S Ryd( 4S) 0.00020 1.41764 5 C 1 S Ryd( 5S) 0.00000 22.57104 6 C 1 px Val( 2p) 0.99065 -0.02020 7 C 1 px Ryd( 4p) 0.00750 0.96187 8 C 1 px Ryd( 3p) 0.00092 0.53119 9 C 1 px Ryd( 5p) 0.00030 3.52909 10 C 1 py Val( 2p) 1.00478 0.00973 11 C 1 py Ryd( 4p) 0.00527 1.24082 12 C 1 py Ryd( 3p) 0.00042 0.58995 13 C 1 py Ryd( 5p) 0.00012 3.39765 14 C 1 pz Val( 2p) 1.06133 -0.07481 15 C 1 pz Ryd( 4p) 0.00706 0.67064 16 C 1 pz Ryd( 3p) 0.00052 0.42536 17 C 1 pz Ryd( 5p) 0.00006 3.04408 18 C 1 dxy Ryd( 3d) 0.00244 2.63367 19 C 1 dxy Ryd( 4d) 0.00031 3.51420 20 C 1 dxz Ryd( 3d) 0.00100 2.04389 21 C 1 dxz Ryd( 4d) 0.00004 2.91481 22 C 1 dyz Ryd( 3d) 0.00041 1.98522 23 C 1 dyz Ryd( 4d) 0.00013 2.88880 24 C 1 dx2y2 Ryd( 3d) 0.00141 2.62557 25 C 1 dx2y2 Ryd( 4d) 0.00040 3.43949 26 C 1 dz2 Ryd( 3d) 0.00160 2.38860 27 C 1 dz2 Ryd( 4d) 0.00015 3.25090 28 C 2 S Cor( 1S) 1.99923 -11.05729 29 C 2 S Val( 2S) 0.95369 -0.14510 30 C 2 S Ryd( 3S) 0.00139 1.03067 31 C 2 S Ryd( 4S) 0.00008 1.15665 32 C 2 S Ryd( 5S) 0.00000 23.19593 33 C 2 px Val( 2p) 1.12441 -0.03233 34 C 2 px Ryd( 4p) 0.00580 1.18692 35 C 2 px Ryd( 3p) 0.00047 0.57668 36 C 2 px Ryd( 5p) 0.00015 3.71915 37 C 2 py Val( 2p) 1.08670 -0.02346 38 C 2 py Ryd( 4p) 0.00542 0.99895 39 C 2 py Ryd( 3p) 0.00037 0.63217 40 C 2 py Ryd( 5p) 0.00017 3.72245 41 C 2 pz Val( 2p) 1.10247 -0.06431 42 C 2 pz Ryd( 4p) 0.00454 0.64579 43 C 2 pz Ryd( 3p) 0.00035 0.45817 44 C 2 pz Ryd( 5p) 0.00004 3.13124 45 C 2 dxy Ryd( 3d) 0.00122 2.31176 46 C 2 dxy Ryd( 4d) 0.00059 3.80149 47 C 2 dxz Ryd( 3d) 0.00110 1.70100 48 C 2 dxz Ryd( 4d) 0.00007 3.24378 49 C 2 dyz Ryd( 3d) 0.00038 1.72024 50 C 2 dyz Ryd( 4d) 0.00007 3.25370 51 C 2 dx2y2 Ryd( 3d) 0.00219 2.41057 52 C 2 dx2y2 Ryd( 4d) 0.00022 3.72977 53 C 2 dz2 Ryd( 3d) 0.00244 2.16204 54 C 2 dz2 Ryd( 4d) 0.00012 3.52869 55 C 3 S Cor( 1S) 1.99923 -11.05729 56 C 3 S Val( 2S) 0.95369 -0.14510 57 C 3 S Ryd( 3S) 0.00139 1.03067 58 C 3 S Ryd( 4S) 0.00008 1.15665 59 C 3 S Ryd( 5S) 0.00000 23.19593 60 C 3 px Val( 2p) 1.12441 -0.03233 61 C 3 px Ryd( 4p) 0.00580 1.18692 62 C 3 px Ryd( 3p) 0.00047 0.57668 63 C 3 px Ryd( 5p) 0.00015 3.71915 64 C 3 py Val( 2p) 1.08670 -0.02346 65 C 3 py Ryd( 4p) 0.00542 0.99895 66 C 3 py Ryd( 3p) 0.00037 0.63217 67 C 3 py Ryd( 5p) 0.00017 3.72245 68 C 3 pz Val( 2p) 1.10247 -0.06431 69 C 3 pz Ryd( 4p) 0.00454 0.64579 70 C 3 pz Ryd( 3p) 0.00035 0.45817 71 C 3 pz Ryd( 5p) 0.00004 3.13124 72 C 3 dxy Ryd( 3d) 0.00122 2.31176 73 C 3 dxy Ryd( 4d) 0.00059 3.80149 74 C 3 dxz Ryd( 3d) 0.00110 1.70100 75 C 3 dxz Ryd( 4d) 0.00007 3.24378 76 C 3 dyz Ryd( 3d) 0.00038 1.72024 77 C 3 dyz Ryd( 4d) 0.00007 3.25370 78 C 3 dx2y2 Ryd( 3d) 0.00219 2.41057 79 C 3 dx2y2 Ryd( 4d) 0.00022 3.72977 80 C 3 dz2 Ryd( 3d) 0.00244 2.16204 81 C 3 dz2 Ryd( 4d) 0.00012 3.52869 82 C 4 S Cor( 1S) 1.99928 -11.10872 83 C 4 S Val( 2S) 0.91868 -0.14259 84 C 4 S Ryd( 3S) 0.00164 1.08453 85 C 4 S Ryd( 4S) 0.00020 1.41764 86 C 4 S Ryd( 5S) 0.00000 22.57104 87 C 4 px Val( 2p) 0.99065 -0.02020 88 C 4 px Ryd( 4p) 0.00750 0.96187 89 C 4 px Ryd( 3p) 0.00092 0.53120 90 C 4 px Ryd( 5p) 0.00030 3.52909 91 C 4 py Val( 2p) 1.00478 0.00973 92 C 4 py Ryd( 4p) 0.00527 1.24082 93 C 4 py Ryd( 3p) 0.00042 0.58995 94 C 4 py Ryd( 5p) 0.00012 3.39765 95 C 4 pz Val( 2p) 1.06133 -0.07481 96 C 4 pz Ryd( 4p) 0.00706 0.67064 97 C 4 pz Ryd( 3p) 0.00052 0.42536 98 C 4 pz Ryd( 5p) 0.00006 3.04408 99 C 4 dxy Ryd( 3d) 0.00244 2.63367 100 C 4 dxy Ryd( 4d) 0.00031 3.51420 101 C 4 dxz Ryd( 3d) 0.00100 2.04389 102 C 4 dxz Ryd( 4d) 0.00004 2.91481 103 C 4 dyz Ryd( 3d) 0.00041 1.98522 104 C 4 dyz Ryd( 4d) 0.00013 2.88880 105 C 4 dx2y2 Ryd( 3d) 0.00141 2.62557 106 C 4 dx2y2 Ryd( 4d) 0.00040 3.43949 107 C 4 dz2 Ryd( 3d) 0.00160 2.38860 108 C 4 dz2 Ryd( 4d) 0.00015 3.25090 109 N 5 S Cor( 1S) 1.99942 -15.41783 110 N 5 S Val( 2S) 1.24021 -0.63438 111 N 5 S Ryd( 3S) 0.00065 0.99427 112 N 5 S Ryd( 4S) 0.00019 1.99829 113 N 5 S Ryd( 5S) 0.00000 36.25153 114 N 5 px Val( 2p) 1.39118 -0.30237 115 N 5 px Ryd( 4p) 0.00394 1.14431 116 N 5 px Ryd( 3p) 0.00046 0.73443 117 N 5 px Ryd( 5p) 0.00004 5.06564 118 N 5 py Val( 2p) 1.30956 -0.28426 119 N 5 py Ryd( 3p) 0.00312 0.96983 120 N 5 py Ryd( 4p) 0.00035 0.99377 121 N 5 py Ryd( 5p) 0.00010 5.01600 122 N 5 pz Val( 2p) 1.63263 -0.34398 123 N 5 pz Ryd( 3p) 0.00519 0.59555 124 N 5 pz Ryd( 4p) 0.00026 0.76194 125 N 5 pz Ryd( 5p) 0.00000 4.28593 126 N 5 dxy Ryd( 3d) 0.00339 2.34827 127 N 5 dxy Ryd( 4d) 0.00009 5.57843 128 N 5 dxz Ryd( 3d) 0.00059 1.64024 129 N 5 dxz Ryd( 4d) 0.00001 5.17085 130 N 5 dyz Ryd( 3d) 0.00058 1.73824 131 N 5 dyz Ryd( 4d) 0.00011 5.22852 132 N 5 dx2y2 Ryd( 3d) 0.00218 2.14512 133 N 5 dx2y2 Ryd( 4d) 0.00039 5.65208 134 N 5 dz2 Ryd( 3d) 0.00303 1.93935 135 N 5 dz2 Ryd( 4d) 0.00006 5.33055 136 H 6 S Val( 1S) 0.59218 0.20115 137 H 6 S Ryd( 3S) 0.00035 2.36046 138 H 6 S Ryd( 2S) 0.00028 1.22637 139 H 6 px Ryd( 2p) 0.00040 3.18305 140 H 6 py Ryd( 2p) 0.00013 2.78696 141 H 6 pz Ryd( 2p) 0.00068 2.17710 142 H 7 S Val( 1S) 0.80524 0.10230 143 H 7 S Ryd( 2S) 0.00025 1.13599 144 H 7 S Ryd( 3S) 0.00018 2.05757 145 H 7 px Ryd( 2p) 0.00014 2.76959 146 H 7 py Ryd( 2p) 0.00047 3.13028 147 H 7 pz Ryd( 2p) 0.00018 2.19334 148 H 8 S Val( 1S) 0.79614 0.13726 149 H 8 S Ryd( 2S) 0.00026 0.98720 150 H 8 S Ryd( 3S) 0.00018 2.30164 151 H 8 px Ryd( 2p) 0.00035 3.04346 152 H 8 py Ryd( 2p) 0.00024 2.90650 153 H 8 pz Ryd( 2p) 0.00022 2.21563 154 H 9 S Val( 1S) 0.79614 0.13726 155 H 9 S Ryd( 2S) 0.00026 0.98720 156 H 9 S Ryd( 3S) 0.00018 2.30164 157 H 9 px Ryd( 2p) 0.00035 3.04346 158 H 9 py Ryd( 2p) 0.00024 2.90650 159 H 9 pz Ryd( 2p) 0.00022 2.21563 160 H 10 S Val( 1S) 0.80524 0.10230 161 H 10 S Ryd( 2S) 0.00025 1.13599 162 H 10 S Ryd( 3S) 0.00018 2.05757 163 H 10 px Ryd( 2p) 0.00014 2.76959 164 H 10 py Ryd( 2p) 0.00047 3.13028 165 H 10 pz Ryd( 2p) 0.00018 2.19334 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom N 5 Population inversion found on atom H 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.00662 1.99928 3.97544 0.03190 6.00662 C 2 -0.29367 1.99923 4.26727 0.02717 6.29367 C 3 -0.29367 1.99923 4.26727 0.02717 6.29367 C 4 -0.00662 1.99928 3.97544 0.03190 6.00662 N 5 -0.59772 1.99942 5.57358 0.02473 7.59772 H 6 0.40598 0.00000 0.59218 0.00184 0.59402 H 7 0.19355 0.00000 0.80524 0.00121 0.80645 H 8 0.20261 0.00000 0.79614 0.00125 0.79739 H 9 0.20261 0.00000 0.79614 0.00125 0.79739 H 10 0.19355 0.00000 0.80524 0.00121 0.80645 ======================================================================= * Total * 0.00000 9.99644 25.85393 0.14964 36.00000 Natural Population -------------------------------------------------------- Core 9.99644 ( 99.9644% of 10) Valence 25.85393 ( 99.4382% of 26) Natural Minimal Basis 35.85036 ( 99.5843% of 36) Natural Rydberg Basis 0.14964 ( 0.4157% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.92)2p( 3.06)3d( 0.01)4p( 0.02) C 2 [core]2S( 0.95)2p( 3.31)3d( 0.01)4p( 0.02) C 3 [core]2S( 0.95)2p( 3.31)3d( 0.01)4p( 0.02) C 4 [core]2S( 0.92)2p( 3.06)3d( 0.01)4p( 0.02) N 5 [core]2S( 1.24)2p( 4.33)3p( 0.01)3d( 0.01) H 6 1S( 0.59) H 7 1S( 0.81) H 8 1S( 0.80) H 9 1S( 0.80) H 10 1S( 0.81) 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 33.97763 2.02237 5 11 0 2 2 2 0.59 2(2) 1.90 33.97763 2.02237 5 11 0 2 2 2 0.59 3(1) 1.80 35.20956 0.79044 5 12 0 1 1 2 0.30 4(2) 1.80 35.20956 0.79044 5 12 0 1 1 2 0.30 5(1) 1.70 35.20956 0.79044 5 12 0 1 1 2 0.30 6(2) 1.70 35.20956 0.79044 5 12 0 1 1 2 0.30 7(1) 1.60 35.20956 0.79044 5 12 0 1 0 2 0.30 8(2) 1.60 34.21166 1.78834 5 11 0 2 1 2 0.59 9(3) 1.60 35.20956 0.79044 5 12 0 1 0 2 0.30 10(1) 1.50 35.20956 0.79044 5 12 0 1 0 2 0.30 11(2) 1.50 34.21166 1.78834 5 11 0 2 1 2 0.59 12(3) 1.50 35.20956 0.79044 5 12 0 1 0 2 0.30 13(1) 1.60 35.20956 0.79044 5 12 0 1 0 2 0.30 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99645 ( 99.964% of 10) Valence Lewis 25.21311 ( 96.974% of 26) ================== ============================ Total Lewis 35.20956 ( 97.804% of 36) ----------------------------------------------------- Valence non-Lewis 0.72755 ( 2.021% of 36) Rydberg non-Lewis 0.06289 ( 0.175% of 36) ================== ============================ Total non-Lewis 0.79044 ( 2.196% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98128) BD ( 1) C 1 - C 2 ( 50.54%) 0.7109* C 1 s( 38.94%)p 1.56( 60.86%)d 0.01( 0.20%) 0.0000 0.6239 -0.0086 -0.0061 -0.0001 0.7642 -0.0323 -0.0153 0.0040 0.1479 0.0355 -0.0129 0.0002 0.0000 0.0000 0.0000 0.0000 0.0248 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0252 0.0030 -0.0268 0.0074 ( 49.46%) 0.7033* C 2 s( 33.78%)p 1.95( 65.99%)d 0.01( 0.24%) 0.0000 0.5810 -0.0128 0.0001 0.0000 -0.7404 0.0186 0.0131 -0.0029 -0.3291 0.0525 -0.0054 0.0001 0.0000 0.0000 0.0000 0.0000 0.0138 0.0075 0.0000 0.0000 0.0000 0.0000 0.0306 0.0041 -0.0338 0.0061 2. (1.86199) BD ( 2) C 1 - C 2 ( 48.68%) 0.6977* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9978 0.0575 0.0188 0.0030 0.0000 0.0000 0.0231 0.0022 0.0133 0.0023 0.0000 0.0000 0.0000 0.0000 ( 51.32%) 0.7164* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9979 0.0534 0.0167 0.0028 0.0000 0.0000 -0.0333 -0.0008 0.0018 -0.0015 0.0000 0.0000 0.0000 0.0000 3. (1.98876) BD ( 1) C 1 - N 5 ( 36.31%) 0.6026* C 1 s( 27.28%)p 2.66( 72.47%)d 0.01( 0.24%) -0.0001 0.5217 -0.0252 0.0069 0.0002 -0.5467 0.0761 -0.0072 -0.0035 0.6474 -0.0271 -0.0120 0.0004 -0.0001 0.0000 0.0000 0.0000 -0.0351 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0012 -0.0296 0.0009 ( 63.69%) 0.7981* N 5 s( 35.90%)p 1.78( 63.86%)d 0.01( 0.24%) -0.0001 0.5991 -0.0070 -0.0018 -0.0001 0.3732 0.0216 -0.0110 0.0010 -0.7055 0.0317 0.0039 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0354 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0031 -0.0319 0.0045 4. (1.98732) BD ( 1) C 1 - H 7 ( 59.77%) 0.7731* C 1 s( 33.65%)p 1.97( 66.23%)d 0.00( 0.12%) 0.0003 -0.5798 -0.0194 -0.0013 0.0000 0.3300 0.0050 -0.0029 -0.0033 0.7439 -0.0011 -0.0058 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0001 0.0000 0.0000 0.0000 0.0000 0.0180 0.0018 0.0121 0.0008 ( 40.23%) 0.6343* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0002 -0.0008 -0.0090 -0.0231 0.0000 5. (1.97798) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.07%)p 1.93( 65.69%)d 0.01( 0.24%) 0.0000 -0.5836 0.0111 0.0008 0.0001 -0.0991 0.0459 -0.0099 0.0009 -0.8026 0.0243 0.0133 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0309 0.0067 0.0354 -0.0073 ( 50.00%) 0.7071* C 3 s( 34.07%)p 1.93( 65.69%)d 0.01( 0.24%) 0.0000 -0.5836 0.0111 0.0008 0.0001 -0.0991 0.0459 -0.0099 0.0009 0.8026 -0.0243 -0.0133 0.0015 -0.0001 0.0000 0.0000 0.0000 -0.0058 0.0038 0.0000 0.0000 0.0000 0.0000 0.0309 0.0067 0.0354 -0.0073 6. (1.98596) BD ( 1) C 2 - H 8 ( 60.18%) 0.7757* C 2 s( 31.89%)p 2.13( 68.02%)d 0.00( 0.09%) -0.0003 0.5644 0.0184 0.0005 0.0000 0.6616 -0.0019 0.0000 -0.0036 -0.4924 -0.0024 0.0013 0.0032 0.0001 0.0000 0.0000 0.0000 -0.0250 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0081 0.0011 -0.0127 -0.0028 ( 39.82%) 0.6311* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0005 0.0009 -0.0191 0.0154 0.0000 7. (1.98128) BD ( 1) C 3 - C 4 ( 49.46%) 0.7033* C 3 s( 33.78%)p 1.95( 65.99%)d 0.01( 0.24%) 0.0000 0.5810 -0.0128 0.0001 0.0000 -0.7404 0.0186 0.0131 -0.0029 0.3291 -0.0525 0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0306 0.0041 -0.0338 0.0061 ( 50.54%) 0.7109* C 4 s( 38.94%)p 1.56( 60.86%)d 0.01( 0.20%) 0.0000 0.6239 -0.0086 -0.0061 -0.0001 0.7642 -0.0323 -0.0153 0.0040 -0.1479 -0.0355 0.0129 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0248 0.0013 0.0000 0.0000 0.0000 0.0000 0.0252 0.0030 -0.0268 0.0074 8. (1.86199) BD ( 2) C 3 - C 4 ( 51.32%) 0.7164* C 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9979 0.0534 0.0167 0.0028 0.0000 0.0000 -0.0333 -0.0008 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0000 ( 48.68%) 0.6977* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9978 0.0575 0.0188 0.0030 0.0000 0.0000 0.0231 0.0022 -0.0133 -0.0023 0.0000 0.0000 0.0000 0.0000 9. (1.98596) BD ( 1) C 3 - H 9 ( 60.18%) 0.7757* C 3 s( 31.89%)p 2.13( 68.02%)d 0.00( 0.09%) -0.0003 0.5644 0.0184 0.0005 0.0000 0.6616 -0.0019 0.0000 -0.0036 0.4924 0.0024 -0.0013 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0250 0.0077 0.0000 0.0000 0.0000 0.0000 0.0081 0.0011 -0.0127 -0.0028 ( 39.82%) 0.6311* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0005 0.0009 -0.0191 -0.0154 0.0000 10. (1.98876) BD ( 1) C 4 - N 5 ( 36.31%) 0.6026* C 4 s( 27.28%)p 2.66( 72.47%)d 0.01( 0.24%) -0.0001 0.5217 -0.0252 0.0069 0.0002 -0.5467 0.0761 -0.0072 -0.0035 -0.6474 0.0271 0.0120 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0351 0.0097 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0012 -0.0296 0.0009 ( 63.69%) 0.7981* N 5 s( 35.90%)p 1.78( 63.86%)d 0.01( 0.24%) -0.0001 0.5991 -0.0070 -0.0018 -0.0001 0.3732 0.0216 -0.0110 0.0010 0.7055 -0.0317 -0.0039 0.0009 0.0000 0.0000 0.0000 0.0000 0.0354 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0031 -0.0319 0.0045 11. (1.98732) BD ( 1) C 4 - H 10 ( 59.77%) 0.7731* C 4 s( 33.65%)p 1.97( 66.23%)d 0.00( 0.12%) -0.0003 0.5798 0.0194 0.0013 0.0000 -0.3300 -0.0050 0.0029 0.0033 0.7439 -0.0011 -0.0058 -0.0063 -0.0001 0.0000 0.0000 0.0000 -0.0261 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0018 -0.0121 -0.0008 ( 40.23%) 0.6343* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0002 0.0008 0.0090 -0.0231 0.0000 12. (1.99052) BD ( 1) N 5 - H 6 ( 70.71%) 0.8409* N 5 s( 27.91%)p 2.58( 71.94%)d 0.01( 0.15%) 0.0002 -0.5281 -0.0135 -0.0041 -0.0001 0.8482 0.0005 -0.0008 -0.0032 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 -0.0339 -0.0039 0.0182 -0.0007 ( 29.29%) 0.5412* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0018 -0.0239 0.0000 0.0000 13. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 14. (1.99923) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 15. (1.99923) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 16. (1.99929) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 17. (1.99942) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.63399) LP ( 1) N 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9996 0.0248 0.0113 0.0011 0.0000 0.0000 0.0096 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00478) RY*( 1) C 1 s( 4.91%)p17.36( 85.34%)d 1.98( 9.74%) 0.0000 -0.0104 0.2167 0.0451 0.0066 -0.0027 0.4564 -0.1605 -0.0065 -0.0098 0.7760 -0.1294 -0.0179 0.0000 0.0000 0.0000 0.0000 -0.0551 -0.1262 0.0000 0.0000 0.0000 0.0000 0.0123 0.2197 0.1411 -0.1008 20. (0.00341) RY*( 2) C 1 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0531 0.9526 0.0424 0.1175 0.0000 0.0000 0.0087 0.0968 -0.2533 0.0226 0.0000 0.0000 0.0000 0.0000 21. (0.00243) RY*( 3) C 1 s( 2.43%)p39.47( 95.98%)d 0.65( 1.58%) 0.0000 0.0180 0.1520 -0.0299 -0.0029 -0.0675 -0.7861 0.3298 0.1131 0.0522 0.4540 -0.0292 -0.0773 0.0000 -0.0001 0.0000 0.0000 -0.0274 -0.0501 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0145 0.0938 -0.0596 22. (0.00117) RY*( 4) C 1 s( 0.00%)p 1.00( 3.48%)d27.76( 96.52%) 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 -0.0154 -0.0176 -0.1836 -0.0230 0.0001 0.0000 0.9288 0.0689 -0.0730 -0.3040 0.0000 0.0000 0.0001 0.0000 23. (0.00083) RY*( 5) C 1 s( 44.61%)p 0.20( 9.02%)d 1.04( 46.37%) 0.0000 0.0170 0.6676 -0.0115 0.0032 0.0119 0.1264 0.1487 -0.1833 0.0072 -0.0935 0.0937 -0.0286 0.0000 0.0000 0.0000 0.0000 -0.2807 0.3000 0.0000 0.0000 0.0000 0.0000 0.3081 -0.4329 0.0759 -0.0823 24. (0.00061) RY*( 6) C 1 s( 0.08%)p99.99( 77.12%)d99.99( 22.80%) 0.0000 0.0068 0.0244 -0.0033 -0.0135 -0.0258 -0.1556 -0.6097 0.5592 0.0110 -0.0079 0.1572 -0.1921 0.0000 0.0000 0.0000 0.0000 0.0232 0.3816 0.0000 0.0000 0.0000 0.0000 0.2028 0.0357 0.1784 -0.0871 25. (0.00024) RY*( 7) C 1 s( 44.88%)p 0.53( 23.75%)d 0.70( 31.38%) 0.0000 0.0151 0.1355 0.6553 -0.0285 0.0032 -0.0821 -0.0805 -0.2548 0.0151 -0.1840 0.1270 -0.3303 0.0000 0.0000 0.0000 0.0000 0.2404 -0.2580 0.0000 0.0000 0.0000 0.0000 0.0122 0.1191 0.3151 -0.2753 26. (0.00009) RY*( 8) C 1 s( 6.73%)p 4.82( 32.48%)d 9.03( 60.79%) 27. (0.00005) RY*( 9) C 1 s( 35.21%)p 0.50( 17.43%)d 1.35( 47.36%) 28. (0.00001) RY*(10) C 1 s( 11.45%)p 5.65( 64.67%)d 2.09( 23.88%) 29. (0.00002) RY*(11) C 1 s( 13.74%)p 1.80( 24.75%)d 4.48( 61.51%) 30. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 31. (0.00000) RY*(13) C 1 s( 86.33%)p 0.07( 5.78%)d 0.09( 7.89%) 32. (0.00000) RY*(14) C 1 s( 12.78%)p 1.90( 24.27%)d 4.93( 62.95%) 33. (0.00000) RY*(15) C 1 s( 3.11%)p19.70( 61.28%)d11.45( 35.61%) 34. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.01%)d97.95( 98.99%) 35. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 6.33%)d14.81( 93.67%) 36. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 37. (0.00000) RY*(19) C 1 s( 21.77%)p 2.94( 64.05%)d 0.65( 14.18%) 38. (0.00000) RY*(20) C 1 s( 6.54%)p 1.51( 9.88%)d12.77( 83.57%) 39. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) 40. (0.00000) RY*(22) C 1 s( 5.55%)p 0.84( 4.63%)d16.20( 89.82%) 41. (0.00484) RY*( 1) C 2 s( 7.43%)p11.39( 84.66%)d 1.06( 7.90%) 0.0000 -0.0202 0.2672 -0.0502 -0.0038 -0.0008 -0.7998 0.1698 0.0343 -0.0156 0.4193 -0.0287 -0.0061 0.0000 -0.0001 0.0000 0.0000 -0.0544 0.2606 0.0000 0.0000 0.0000 0.0000 0.0327 -0.0635 0.0511 -0.0217 42. (0.00176) RY*( 2) C 2 s( 0.13%)p99.99( 97.73%)d16.69( 2.14%) 0.0000 0.0096 0.0311 -0.0006 0.0150 -0.0473 -0.4319 0.1284 0.0808 -0.0471 -0.8381 0.2055 0.1363 0.0000 0.0000 0.0000 0.0000 0.0199 -0.0623 0.0000 0.0000 0.0000 0.0000 -0.0588 0.0895 0.0640 -0.0398 43. (0.00176) RY*( 3) C 2 s( 0.00%)p 1.00( 84.82%)d 0.18( 15.18%) 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 -0.0486 0.8955 0.1697 0.1233 0.0000 0.0000 0.0628 -0.1302 -0.3501 -0.0909 0.0000 0.0000 0.0000 0.0000 44. (0.00063) RY*( 4) C 2 s( 45.84%)p 0.28( 12.66%)d 0.91( 41.50%) 0.0000 0.0158 0.6713 0.0857 0.0120 -0.0057 0.0537 -0.1827 0.2613 0.0147 0.0257 -0.1222 0.0788 0.0000 0.0000 0.0000 0.0000 0.4699 -0.4153 0.0000 0.0000 0.0000 0.0000 0.0339 -0.0320 0.1030 -0.0944 45. (0.00046) RY*( 5) C 2 s( 6.73%)p 7.99( 53.79%)d 5.87( 39.48%) 0.0000 0.0086 0.2540 0.0271 0.0443 -0.0034 0.0880 0.2249 -0.3250 0.0029 0.0623 0.3526 -0.4957 0.0000 0.0000 0.0000 0.0000 0.0987 0.0076 0.0000 0.0000 0.0000 0.0000 -0.3577 0.4983 0.0681 -0.0645 46. (0.00036) RY*( 6) C 2 s( 0.00%)p 1.00( 8.94%)d10.19( 91.06%) 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 -0.0007 0.2913 0.0360 0.0567 0.0000 0.0000 0.4764 0.3395 0.6373 0.4029 -0.0001 0.0000 0.0000 0.0000 47. (0.00019) RY*( 7) C 2 s( 17.59%)p 1.26( 22.09%)d 3.43( 60.32%) 0.0000 0.0248 0.2961 0.2911 -0.0532 -0.0150 0.2531 0.1046 0.2605 0.0270 -0.0806 0.2186 -0.1510 0.0000 0.0000 0.0000 0.0000 -0.4193 0.3079 0.0000 0.0000 0.0000 0.0000 0.2411 -0.2140 0.4294 -0.2106 48. (0.00009) RY*( 8) C 2 s( 34.80%)p 0.47( 16.28%)d 1.41( 48.92%) 49. (0.00005) RY*( 9) C 2 s( 54.29%)p 0.62( 33.66%)d 0.22( 12.05%) 50. (0.00003) RY*(10) C 2 s( 2.12%)p18.71( 39.71%)d27.41( 58.16%) 51. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 52. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 53. (0.00000) RY*(13) C 2 s( 86.44%)p 0.10( 8.88%)d 0.05( 4.68%) 54. (0.00001) RY*(14) C 2 s( 9.10%)p 5.28( 48.09%)d 4.70( 42.80%) 55. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 6.21%)d15.11( 93.79%) 56. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 57. (0.00000) RY*(17) C 2 s( 8.94%)p 7.13( 63.75%)d 3.06( 27.31%) 58. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 59. (0.00000) RY*(19) C 2 s( 7.15%)p 4.50( 32.17%)d 8.49( 60.68%) 60. (0.00001) RY*(20) C 2 s( 3.02%)p12.12( 36.64%)d19.97( 60.34%) 61. (0.00000) RY*(21) C 2 s( 15.21%)p 3.10( 47.09%)d 2.48( 37.70%) 62. (0.00000) RY*(22) C 2 s( 1.48%)p 2.10( 3.09%)d64.63( 95.43%) 63. (0.00484) RY*( 1) C 3 s( 7.43%)p11.39( 84.66%)d 1.06( 7.90%) 0.0000 -0.0202 0.2672 -0.0502 -0.0038 -0.0008 -0.7998 0.1698 0.0343 0.0156 -0.4193 0.0287 0.0061 0.0000 0.0000 0.0000 0.0000 0.0544 -0.2606 0.0000 0.0000 0.0000 0.0000 0.0327 -0.0635 0.0511 -0.0217 64. (0.00176) RY*( 2) C 3 s( 0.13%)p99.99( 97.73%)d16.69( 2.14%) 0.0000 0.0096 0.0311 -0.0006 0.0150 -0.0473 -0.4319 0.1284 0.0808 0.0471 0.8381 -0.2055 -0.1363 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0623 0.0000 0.0000 0.0000 0.0000 -0.0588 0.0895 0.0640 -0.0398 65. (0.00176) RY*( 3) C 3 s( 0.00%)p 1.00( 84.82%)d 0.18( 15.18%) 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 -0.0486 0.8955 0.1697 0.1233 0.0000 0.0000 0.0628 -0.1302 0.3501 0.0909 0.0000 0.0000 0.0000 0.0000 66. (0.00063) RY*( 4) C 3 s( 45.84%)p 0.28( 12.66%)d 0.91( 41.50%) 0.0000 0.0158 0.6713 0.0857 0.0120 -0.0057 0.0537 -0.1827 0.2613 -0.0147 -0.0257 0.1222 -0.0788 0.0000 0.0000 0.0000 0.0000 -0.4699 0.4153 0.0000 0.0000 0.0000 0.0000 0.0339 -0.0320 0.1030 -0.0944 67. (0.00046) RY*( 5) C 3 s( 6.73%)p 7.99( 53.79%)d 5.87( 39.48%) 0.0000 0.0086 0.2540 0.0271 0.0443 -0.0034 0.0880 0.2249 -0.3250 -0.0029 -0.0623 -0.3526 0.4957 0.0000 0.0000 0.0000 0.0000 -0.0987 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.3577 0.4983 0.0681 -0.0645 68. (0.00036) RY*( 6) C 3 s( 0.00%)p 1.00( 8.94%)d10.19( 91.06%) 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 0.0007 -0.2913 -0.0360 -0.0567 -0.0001 0.0000 -0.4764 -0.3395 0.6373 0.4029 0.0000 0.0000 -0.0001 -0.0001 69. (0.00019) RY*( 7) C 3 s( 17.59%)p 1.26( 22.09%)d 3.43( 60.32%) 0.0000 0.0248 0.2961 0.2911 -0.0532 -0.0150 0.2531 0.1046 0.2605 -0.0270 0.0806 -0.2186 0.1510 0.0000 0.0000 0.0000 0.0000 0.4193 -0.3079 0.0000 0.0000 0.0001 -0.0001 0.2411 -0.2140 0.4294 -0.2106 70. (0.00009) RY*( 8) C 3 s( 34.80%)p 0.47( 16.28%)d 1.41( 48.92%) 71. (0.00005) RY*( 9) C 3 s( 54.29%)p 0.62( 33.66%)d 0.22( 12.05%) 72. (0.00003) RY*(10) C 3 s( 2.12%)p18.71( 39.71%)d27.41( 58.16%) 73. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 74. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 75. (0.00000) RY*(13) C 3 s( 86.44%)p 0.10( 8.88%)d 0.05( 4.68%) 76. (0.00001) RY*(14) C 3 s( 9.10%)p 5.28( 48.09%)d 4.70( 42.80%) 77. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 6.21%)d15.11( 93.79%) 78. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 79. (0.00000) RY*(17) C 3 s( 8.94%)p 7.13( 63.75%)d 3.06( 27.31%) 80. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 81. (0.00000) RY*(19) C 3 s( 7.15%)p 4.50( 32.17%)d 8.49( 60.68%) 82. (0.00001) RY*(20) C 3 s( 3.02%)p12.12( 36.64%)d19.97( 60.34%) 83. (0.00000) RY*(21) C 3 s( 15.21%)p 3.10( 47.09%)d 2.48( 37.70%) 84. (0.00000) RY*(22) C 3 s( 1.48%)p 2.10( 3.09%)d64.63( 95.43%) 85. (0.00478) RY*( 1) C 4 s( 4.91%)p17.36( 85.34%)d 1.98( 9.74%) 0.0000 -0.0104 0.2167 0.0451 0.0066 -0.0027 0.4564 -0.1605 -0.0065 0.0098 -0.7760 0.1294 0.0179 0.0000 0.0001 0.0000 0.0000 0.0551 0.1262 0.0000 0.0000 0.0000 0.0000 0.0123 0.2197 0.1411 -0.1008 86. (0.00341) RY*( 2) C 4 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 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 -0.0531 0.9526 0.0424 0.1175 0.0000 0.0000 0.0087 0.0968 0.2533 -0.0226 0.0000 0.0000 0.0000 0.0000 87. (0.00243) RY*( 3) C 4 s( 2.43%)p39.47( 95.98%)d 0.65( 1.58%) 0.0000 0.0180 0.1520 -0.0299 -0.0029 -0.0675 -0.7861 0.3298 0.1131 -0.0522 -0.4540 0.0292 0.0773 0.0000 0.0000 0.0000 0.0000 0.0274 0.0501 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0145 0.0938 -0.0596 88. (0.00117) RY*( 4) C 4 s( 0.00%)p 1.00( 3.48%)d27.76( 96.52%) 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 -0.0154 -0.0176 -0.1836 -0.0230 0.0000 0.0000 0.9288 0.0689 0.0730 0.3040 0.0000 0.0000 0.0001 0.0000 89. (0.00083) RY*( 5) C 4 s( 44.61%)p 0.20( 9.02%)d 1.04( 46.37%) 0.0000 0.0170 0.6676 -0.0115 0.0032 0.0119 0.1264 0.1487 -0.1833 -0.0072 0.0935 -0.0937 0.0286 0.0000 0.0000 0.0000 0.0000 0.2807 -0.3000 0.0000 0.0000 0.0000 0.0000 0.3081 -0.4329 0.0759 -0.0823 90. (0.00061) RY*( 6) C 4 s( 0.08%)p99.99( 77.12%)d99.99( 22.80%) 0.0000 0.0068 0.0244 -0.0033 -0.0135 -0.0258 -0.1556 -0.6097 0.5592 -0.0110 0.0079 -0.1572 0.1921 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.3816 0.0000 0.0000 0.0000 0.0000 0.2028 0.0357 0.1784 -0.0871 91. (0.00024) RY*( 7) C 4 s( 44.88%)p 0.53( 23.75%)d 0.70( 31.38%) 0.0000 0.0151 0.1355 0.6553 -0.0285 0.0032 -0.0821 -0.0805 -0.2548 -0.0151 0.1840 -0.1270 0.3303 0.0000 0.0000 0.0000 0.0000 -0.2404 0.2580 0.0000 0.0000 0.0000 0.0000 0.0122 0.1191 0.3151 -0.2753 92. (0.00009) RY*( 8) C 4 s( 6.73%)p 4.82( 32.48%)d 9.03( 60.79%) 93. (0.00005) RY*( 9) C 4 s( 35.21%)p 0.50( 17.43%)d 1.35( 47.36%) 94. (0.00001) RY*(10) C 4 s( 11.45%)p 5.65( 64.67%)d 2.09( 23.88%) 95. (0.00002) RY*(11) C 4 s( 13.74%)p 1.80( 24.75%)d 4.48( 61.51%) 96. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 97. (0.00000) RY*(13) C 4 s( 86.33%)p 0.07( 5.78%)d 0.09( 7.89%) 98. (0.00000) RY*(14) C 4 s( 12.78%)p 1.90( 24.27%)d 4.93( 62.95%) 99. (0.00000) RY*(15) C 4 s( 3.11%)p19.70( 61.28%)d11.45( 35.61%) 100. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 1.01%)d97.95( 98.99%) 101. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 6.33%)d14.81( 93.67%) 102. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 103. (0.00000) RY*(19) C 4 s( 21.77%)p 2.94( 64.05%)d 0.65( 14.18%) 104. (0.00000) RY*(20) C 4 s( 6.54%)p 1.51( 9.88%)d12.77( 83.57%) 105. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) 106. (0.00000) RY*(22) C 4 s( 5.55%)p 0.84( 4.63%)d16.20( 89.82%) 107. (0.00469) RY*( 1) N 5 s( 0.00%)p 1.00( 90.53%)d 0.10( 9.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0217 0.9455 0.1022 0.0216 0.0000 0.0000 -0.3058 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (0.00342) RY*( 2) N 5 s( 5.60%)p15.41( 86.27%)d 1.45( 8.14%) 0.0000 -0.0208 0.1769 -0.1557 -0.0052 -0.0155 0.9203 -0.1187 -0.0362 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 -0.0163 -0.2697 0.0894 -0.0196 109. (0.00083) RY*( 3) N 5 s( 0.00%)p 1.00( 92.18%)d 0.08( 7.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0360 0.7704 -0.5716 0.0178 0.0000 0.0000 0.0000 0.0000 -0.1011 0.2607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. (0.00069) RY*( 4) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9207 0.3903 -0.0001 0.0000 -0.0001 0.0000 111. (0.00056) RY*( 5) N 5 s( 15.33%)p 0.41( 6.34%)d 5.11( 78.32%) 0.0000 0.0251 0.3097 -0.2378 0.0159 -0.0135 0.0117 0.2510 0.0107 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 -0.7037 0.4221 0.3221 -0.0783 112. (0.00027) RY*( 6) N 5 s( 33.46%)p 1.02( 34.01%)d 0.97( 32.52%) 0.0000 -0.0245 0.4607 0.3484 -0.0193 -0.0101 -0.0588 -0.5341 -0.2265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.3170 0.0275 -0.4662 0.0817 113. (0.00019) RY*( 7) N 5 s( 0.00%)p 1.00( 83.31%)d 0.20( 16.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.4414 -0.3763 0.7045 0.0000 0.0000 0.0000 0.0000 -0.0913 0.3982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. (0.00011) RY*( 8) N 5 s( 0.00%)p 1.00( 19.20%)d 4.21( 80.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0537 -0.1521 -0.3614 -0.1880 0.0000 0.0000 0.0000 0.0000 0.8985 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. (0.00008) RY*( 9) N 5 s( 55.94%)p 0.27( 15.33%)d 0.51( 28.73%) 116. (0.00002) RY*(10) N 5 s( 7.42%)p 6.09( 45.20%)d 6.38( 47.38%) 117. (0.00001) RY*(11) N 5 s( 3.03%)p 8.92( 26.99%)d23.13( 69.98%) 118. (0.00001) RY*(12) N 5 s( 61.34%)p 0.18( 10.86%)d 0.45( 27.79%) 119. (0.00000) RY*(13) N 5 s( 0.00%)p 1.00( 82.97%)d 0.21( 17.03%) 120. (0.00000) RY*(14) N 5 s( 0.00%)p 1.00( 22.60%)d 3.43( 77.40%) 121. (0.00000) RY*(15) N 5 s( 0.00%)p 1.00( 9.38%)d 9.66( 90.62%) 122. (0.00000) RY*(16) N 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 123. (0.00000) RY*(17) N 5 s( 18.72%)p 3.92( 73.29%)d 0.43( 8.00%) 124. (0.00000) RY*(18) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 125. (0.00000) RY*(19) N 5 s( 99.15%)p 0.01( 0.78%)d 0.00( 0.07%) 126. (0.00000) RY*(20) N 5 s( 0.00%)p 1.00(100.00%) 127. (0.00000) RY*(21) N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 128. (0.00000) RY*(22) N 5 s( 0.29%)p 3.43( 1.01%)d99.99( 98.69%) 129. (0.00068) RY*( 1) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 130. (0.00038) RY*( 2) H 6 s( 93.05%)p 0.07( 6.95%) 0.0047 0.9594 0.1006 -0.2636 0.0000 0.0000 131. (0.00029) RY*( 3) H 6 s( 98.24%)p 0.02( 1.76%) 0.0052 -0.1393 0.9813 -0.1326 0.0000 0.0000 132. (0.00013) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 133. (0.00002) RY*( 5) H 6 s( 8.76%)p10.41( 91.24%) 134. (0.00025) RY*( 1) H 7 s( 95.49%)p 0.05( 4.51%) -0.0042 0.9675 -0.1374 0.1826 0.1087 0.0000 135. (0.00020) RY*( 2) H 7 s( 92.14%)p 0.09( 7.86%) 0.0053 0.1944 0.9400 -0.2160 -0.1786 0.0000 136. (0.00018) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 137. (0.00005) RY*( 4) H 7 s( 7.94%)p11.59( 92.06%) 138. (0.00002) RY*( 5) H 7 s( 4.49%)p21.28( 95.51%) 139. (0.00027) RY*( 1) H 8 s( 96.29%)p 0.04( 3.71%) 0.0041 0.9784 0.0750 0.1661 -0.0976 0.0000 140. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 141. (0.00019) RY*( 3) H 8 s( 96.98%)p 0.03( 3.02%) 0.0035 -0.1088 0.9788 0.1335 -0.1111 0.0000 142. (0.00003) RY*( 4) H 8 s( 2.11%)p46.35( 97.89%) 143. (0.00003) RY*( 5) H 8 s( 4.68%)p20.38( 95.32%) 144. (0.00027) RY*( 1) H 9 s( 96.29%)p 0.04( 3.71%) 0.0041 0.9784 0.0750 0.1661 0.0976 0.0000 145. (0.00022) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 146. (0.00019) RY*( 3) H 9 s( 96.98%)p 0.03( 3.02%) 0.0035 -0.1088 0.9788 0.1335 0.1111 0.0000 147. (0.00003) RY*( 4) H 9 s( 2.11%)p46.35( 97.89%) 148. (0.00003) RY*( 5) H 9 s( 4.68%)p20.38( 95.32%) 149. (0.00025) RY*( 1) H 10 s( 95.49%)p 0.05( 4.51%) -0.0042 0.9675 -0.1374 0.1826 -0.1087 0.0000 150. (0.00020) RY*( 2) H 10 s( 92.14%)p 0.09( 7.86%) 0.0053 0.1944 0.9400 -0.2160 0.1786 0.0000 151. (0.00018) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 152. (0.00005) RY*( 4) H 10 s( 7.94%)p11.59( 92.06%) 153. (0.00002) RY*( 5) H 10 s( 4.49%)p21.28( 95.51%) 154. (0.00954) BD*( 1) C 1 - C 2 ( 49.46%) 0.7033* C 1 s( 38.94%)p 1.56( 60.86%)d 0.01( 0.20%) 0.0000 -0.6239 0.0086 0.0061 0.0001 -0.7642 0.0323 0.0153 -0.0040 -0.1479 -0.0355 0.0129 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0248 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0252 -0.0030 0.0268 -0.0074 ( 50.54%) -0.7109* C 2 s( 33.78%)p 1.95( 65.99%)d 0.01( 0.24%) 0.0000 -0.5810 0.0128 -0.0001 0.0000 0.7404 -0.0186 -0.0131 0.0029 0.3291 -0.0525 0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0306 -0.0041 0.0338 -0.0061 155. (0.31089) BD*( 2) C 1 - C 2 ( 51.32%) 0.7164* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9978 0.0575 0.0188 0.0030 0.0000 0.0000 0.0231 0.0022 0.0133 0.0023 0.0000 0.0000 0.0000 0.0000 ( 48.68%) -0.6977* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9979 0.0534 0.0167 0.0028 0.0000 0.0000 -0.0333 -0.0008 0.0018 -0.0015 0.0000 0.0000 0.0000 0.0000 156. (0.01196) BD*( 1) C 1 - N 5 ( 63.69%) 0.7981* C 1 s( 27.28%)p 2.66( 72.47%)d 0.01( 0.24%) -0.0001 0.5217 -0.0252 0.0069 0.0002 -0.5467 0.0761 -0.0072 -0.0035 0.6474 -0.0271 -0.0120 0.0004 -0.0001 0.0000 0.0000 0.0000 -0.0351 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0012 -0.0296 0.0009 ( 36.31%) -0.6026* N 5 s( 35.90%)p 1.78( 63.86%)d 0.01( 0.24%) -0.0001 0.5991 -0.0070 -0.0018 -0.0001 0.3732 0.0216 -0.0110 0.0010 -0.7055 0.0317 0.0039 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0354 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0031 -0.0319 0.0045 157. (0.01032) BD*( 1) C 1 - H 7 ( 40.23%) 0.6343* C 1 s( 33.65%)p 1.97( 66.23%)d 0.00( 0.12%) -0.0003 0.5798 0.0194 0.0013 0.0000 -0.3300 -0.0050 0.0029 0.0033 -0.7439 0.0011 0.0058 0.0063 0.0000 0.0000 0.0000 0.0000 0.0261 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0018 -0.0121 -0.0008 ( 59.77%) -0.7731* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0002 0.0008 0.0090 0.0231 0.0000 158. (0.00949) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.07%)p 1.93( 65.69%)d 0.01( 0.24%) 0.0000 0.5836 -0.0111 -0.0008 -0.0001 0.0991 -0.0459 0.0099 -0.0009 0.8026 -0.0243 -0.0133 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0309 -0.0067 -0.0354 0.0073 ( 50.00%) -0.7071* C 3 s( 34.07%)p 1.93( 65.69%)d 0.01( 0.24%) 0.0000 0.5836 -0.0111 -0.0008 -0.0001 0.0991 -0.0459 0.0099 -0.0009 -0.8026 0.0243 0.0133 -0.0015 0.0001 0.0000 0.0000 0.0000 0.0058 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0309 -0.0067 -0.0354 0.0073 159. (0.00958) BD*( 1) C 2 - H 8 ( 39.82%) 0.6311* C 2 s( 31.89%)p 2.13( 68.02%)d 0.00( 0.09%) 0.0003 -0.5644 -0.0184 -0.0005 0.0000 -0.6616 0.0019 0.0000 0.0036 0.4924 0.0024 -0.0013 -0.0032 -0.0001 0.0000 0.0000 0.0000 0.0250 0.0077 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0011 0.0127 0.0028 ( 60.18%) -0.7757* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0005 -0.0009 0.0191 -0.0154 0.0000 160. (0.00954) BD*( 1) C 3 - C 4 ( 50.54%) 0.7109* C 3 s( 33.78%)p 1.95( 65.99%)d 0.01( 0.24%) 0.0000 0.5810 -0.0128 0.0001 0.0000 -0.7404 0.0186 0.0131 -0.0029 0.3291 -0.0525 0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0306 0.0041 -0.0338 0.0061 ( 49.46%) -0.7033* C 4 s( 38.94%)p 1.56( 60.86%)d 0.01( 0.20%) 0.0000 0.6239 -0.0086 -0.0061 -0.0001 0.7642 -0.0323 -0.0153 0.0040 -0.1479 -0.0355 0.0129 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0248 0.0013 0.0000 0.0000 0.0000 0.0000 0.0252 0.0030 -0.0268 0.0074 161. (0.31089) BD*( 2) C 3 - C 4 ( 48.68%) 0.6977* C 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.9979 -0.0534 -0.0167 -0.0028 0.0000 0.0000 0.0333 0.0008 0.0018 -0.0015 0.0000 0.0000 0.0000 0.0000 ( 51.32%) -0.7164* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.9978 -0.0575 -0.0188 -0.0030 0.0000 0.0000 -0.0231 -0.0022 0.0133 0.0023 0.0000 0.0000 0.0000 0.0000 162. (0.00958) BD*( 1) C 3 - H 9 ( 39.82%) 0.6311* C 3 s( 31.89%)p 2.13( 68.02%)d 0.00( 0.09%) 0.0003 -0.5644 -0.0184 -0.0005 0.0000 -0.6616 0.0019 0.0000 0.0036 -0.4924 -0.0024 0.0013 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0077 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0011 0.0127 0.0028 ( 60.18%) -0.7757* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0005 -0.0009 0.0191 0.0154 0.0000 163. (0.01196) BD*( 1) C 4 - N 5 ( 63.69%) 0.7981* C 4 s( 27.28%)p 2.66( 72.47%)d 0.01( 0.24%) -0.0001 0.5217 -0.0252 0.0069 0.0002 -0.5467 0.0761 -0.0072 -0.0035 -0.6474 0.0271 0.0120 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0351 0.0097 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0012 -0.0296 0.0009 ( 36.31%) -0.6026* N 5 s( 35.90%)p 1.78( 63.86%)d 0.01( 0.24%) -0.0001 0.5991 -0.0070 -0.0018 -0.0001 0.3732 0.0216 -0.0110 0.0010 0.7055 -0.0317 -0.0039 0.0009 0.0000 0.0000 0.0000 0.0000 0.0354 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0031 -0.0319 0.0045 164. (0.01032) BD*( 1) C 4 - H 10 ( 40.23%) 0.6343* C 4 s( 33.65%)p 1.97( 66.23%)d 0.00( 0.12%) 0.0003 -0.5798 -0.0194 -0.0013 0.0000 0.3300 0.0050 -0.0029 -0.0033 -0.7439 0.0011 0.0058 0.0063 0.0001 0.0000 0.0000 0.0000 0.0261 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0180 0.0018 0.0121 0.0008 ( 59.77%) -0.7731* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0002 -0.0008 -0.0090 0.0231 0.0000 165. (0.01348) BD*( 1) N 5 - H 6 ( 29.29%) 0.5412* N 5 s( 27.91%)p 2.58( 71.94%)d 0.01( 0.15%) -0.0002 0.5281 0.0135 0.0041 0.0001 -0.8482 -0.0005 0.0008 0.0032 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 0.0339 0.0039 -0.0182 0.0007 ( 70.71%) -0.8409* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0018 0.0239 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 17.5 90.0 13.3 4.1 90.0 201.6 4.2 2. BD ( 2) C 1 - C 2 90.0 17.5 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - N 5 90.0 124.9 90.0 128.3 3.4 90.0 299.8 5.1 5. BD ( 1) C 2 - C 3 90.0 90.0 90.0 85.4 4.6 90.0 274.6 4.6 7. BD ( 1) C 3 - C 4 90.0 162.5 90.0 158.4 4.2 90.0 346.7 4.1 8. BD ( 2) C 3 - C 4 90.0 162.5 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - N 5 90.0 235.1 90.0 231.7 3.4 90.0 60.2 5.1 18. LP ( 1) N 5 -- -- 0.0 0.0 -- -- -- -- 155. BD*( 2) C 1 - C 2 90.0 17.5 0.0 0.0 90.0 0.0 0.0 90.0 161. BD*( 2) C 3 - C 4 90.0 162.5 0.0 0.0 90.0 0.0 0.0 90.0 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 - C 2 / 63. RY*( 1) C 3 1.85 2.71 0.063 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 3 0.94 2.14 0.040 1. BD ( 1) C 1 - C 2 / 91. RY*( 7) C 4 0.55 2.72 0.035 1. BD ( 1) C 1 - C 2 /108. RY*( 2) N 5 1.04 2.67 0.047 1. BD ( 1) C 1 - C 2 /109. RY*( 3) N 5 0.74 2.25 0.037 1. BD ( 1) C 1 - C 2 /156. BD*( 1) C 1 - N 5 1.00 1.65 0.036 1. BD ( 1) C 1 - C 2 /157. BD*( 1) C 1 - H 7 2.27 1.58 0.054 1. BD ( 1) C 1 - C 2 /158. BD*( 1) C 2 - C 3 2.19 1.73 0.055 1. BD ( 1) C 1 - C 2 /159. BD*( 1) C 2 - H 8 1.60 1.61 0.045 1. BD ( 1) C 1 - C 2 /162. BD*( 1) C 3 - H 9 4.40 1.61 0.075 1. BD ( 1) C 1 - C 2 /165. BD*( 1) N 5 - H 6 4.65 1.57 0.076 2. BD ( 2) C 1 - C 2 / 65. RY*( 3) C 3 3.01 1.08 0.053 2. BD ( 2) C 1 - C 2 /107. RY*( 1) N 5 2.60 0.89 0.044 2. BD ( 2) C 1 - C 2 /161. BD*( 2) C 3 - C 4 35.43 0.51 0.125 3. BD ( 1) C 1 - N 5 / 42. RY*( 2) C 2 1.85 2.27 0.058 3. BD ( 1) C 1 - N 5 / 85. RY*( 1) C 4 1.70 2.63 0.060 3. BD ( 1) C 1 - N 5 / 87. RY*( 3) C 4 2.03 2.20 0.060 3. BD ( 1) C 1 - N 5 /154. BD*( 1) C 1 - C 2 1.12 1.89 0.041 3. BD ( 1) C 1 - N 5 /159. BD*( 1) C 2 - H 8 3.13 1.74 0.066 3. BD ( 1) C 1 - N 5 /163. BD*( 1) C 4 - N 5 1.99 1.78 0.053 3. BD ( 1) C 1 - N 5 /164. BD*( 1) C 4 - H 10 2.74 1.71 0.061 3. BD ( 1) C 1 - N 5 /165. BD*( 1) N 5 - H 6 0.91 1.70 0.035 4. BD ( 1) C 1 - H 7 / 41. RY*( 1) C 2 1.88 2.53 0.062 4. BD ( 1) C 1 - H 7 / 45. RY*( 5) C 2 0.53 3.04 0.036 4. BD ( 1) C 1 - H 7 /108. RY*( 2) N 5 1.35 2.49 0.052 4. BD ( 1) C 1 - H 7 /154. BD*( 1) C 1 - C 2 2.07 1.58 0.051 4. BD ( 1) C 1 - H 7 /158. BD*( 1) C 2 - C 3 1.75 1.55 0.047 4. BD ( 1) C 1 - H 7 /163. BD*( 1) C 4 - N 5 3.69 1.47 0.066 5. BD ( 1) C 2 - C 3 / 21. RY*( 3) C 1 1.96 2.03 0.057 5. BD ( 1) C 2 - C 3 / 23. RY*( 5) C 1 0.64 2.49 0.036 5. BD ( 1) C 2 - C 3 / 87. RY*( 3) C 4 1.96 2.03 0.057 5. BD ( 1) C 2 - C 3 / 89. RY*( 5) C 4 0.64 2.49 0.036 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 1 - C 2 2.46 1.72 0.058 5. BD ( 1) C 2 - C 3 /156. BD*( 1) C 1 - N 5 1.44 1.60 0.043 5. BD ( 1) C 2 - C 3 /157. BD*( 1) C 1 - H 7 5.46 1.54 0.082 5. BD ( 1) C 2 - C 3 /159. BD*( 1) C 2 - H 8 1.58 1.57 0.045 5. BD ( 1) C 2 - C 3 /160. BD*( 1) C 3 - C 4 2.46 1.72 0.058 5. BD ( 1) C 2 - C 3 /162. BD*( 1) C 3 - H 9 1.58 1.57 0.045 5. BD ( 1) C 2 - C 3 /163. BD*( 1) C 4 - N 5 1.44 1.60 0.043 5. BD ( 1) C 2 - C 3 /164. BD*( 1) C 4 - H 10 5.46 1.54 0.082 6. BD ( 1) C 2 - H 8 / 19. RY*( 1) C 1 2.01 2.29 0.061 6. BD ( 1) C 2 - H 8 / 24. RY*( 6) C 1 0.55 2.35 0.032 6. BD ( 1) C 2 - H 8 / 26. RY*( 8) C 1 0.85 3.40 0.048 6. BD ( 1) C 2 - H 8 / 63. RY*( 1) C 3 1.95 2.50 0.063 6. BD ( 1) C 2 - H 8 /154. BD*( 1) C 1 - C 2 1.52 1.55 0.043 6. BD ( 1) C 2 - H 8 /156. BD*( 1) C 1 - N 5 2.48 1.44 0.053 6. BD ( 1) C 2 - H 8 /158. BD*( 1) C 2 - C 3 1.29 1.52 0.040 6. BD ( 1) C 2 - H 8 /160. BD*( 1) C 3 - C 4 2.00 1.55 0.050 7. BD ( 1) C 3 - C 4 / 25. RY*( 7) C 1 0.55 2.72 0.035 7. BD ( 1) C 3 - C 4 / 41. RY*( 1) C 2 1.85 2.71 0.063 7. BD ( 1) C 3 - C 4 / 42. RY*( 2) C 2 0.94 2.14 0.040 7. BD ( 1) C 3 - C 4 /108. RY*( 2) N 5 1.04 2.67 0.047 7. BD ( 1) C 3 - C 4 /109. RY*( 3) N 5 0.74 2.25 0.037 7. BD ( 1) C 3 - C 4 /158. BD*( 1) C 2 - C 3 2.19 1.73 0.055 7. BD ( 1) C 3 - C 4 /159. BD*( 1) C 2 - H 8 4.40 1.61 0.075 7. BD ( 1) C 3 - C 4 /162. BD*( 1) C 3 - H 9 1.60 1.61 0.045 7. BD ( 1) C 3 - C 4 /163. BD*( 1) C 4 - N 5 1.00 1.65 0.036 7. BD ( 1) C 3 - C 4 /164. BD*( 1) C 4 - H 10 2.27 1.58 0.054 7. BD ( 1) C 3 - C 4 /165. BD*( 1) N 5 - H 6 4.65 1.57 0.076 8. BD ( 2) C 3 - C 4 / 43. RY*( 3) C 2 3.01 1.08 0.053 8. BD ( 2) C 3 - C 4 /107. RY*( 1) N 5 2.60 0.89 0.044 8. BD ( 2) C 3 - C 4 /155. BD*( 2) C 1 - C 2 35.43 0.51 0.125 9. BD ( 1) C 3 - H 9 / 41. RY*( 1) C 2 1.95 2.50 0.063 9. BD ( 1) C 3 - H 9 / 85. RY*( 1) C 4 2.01 2.29 0.061 9. BD ( 1) C 3 - H 9 / 90. RY*( 6) C 4 0.55 2.35 0.032 9. BD ( 1) C 3 - H 9 / 92. RY*( 8) C 4 0.85 3.40 0.048 9. BD ( 1) C 3 - H 9 /154. BD*( 1) C 1 - C 2 2.00 1.55 0.050 9. BD ( 1) C 3 - H 9 /158. BD*( 1) C 2 - C 3 1.29 1.52 0.040 9. BD ( 1) C 3 - H 9 /160. BD*( 1) C 3 - C 4 1.52 1.55 0.043 9. BD ( 1) C 3 - H 9 /163. BD*( 1) C 4 - N 5 2.48 1.44 0.053 10. BD ( 1) C 4 - N 5 / 19. RY*( 1) C 1 1.70 2.63 0.060 10. BD ( 1) C 4 - N 5 / 21. RY*( 3) C 1 2.03 2.20 0.060 10. BD ( 1) C 4 - N 5 / 64. RY*( 2) C 3 1.85 2.27 0.058 10. BD ( 1) C 4 - N 5 /156. BD*( 1) C 1 - N 5 1.99 1.78 0.053 10. BD ( 1) C 4 - N 5 /157. BD*( 1) C 1 - H 7 2.74 1.71 0.061 10. BD ( 1) C 4 - N 5 /160. BD*( 1) C 3 - C 4 1.12 1.89 0.041 10. BD ( 1) C 4 - N 5 /162. BD*( 1) C 3 - H 9 3.13 1.74 0.066 10. BD ( 1) C 4 - N 5 /165. BD*( 1) N 5 - H 6 0.91 1.70 0.035 11. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 3 1.88 2.53 0.062 11. BD ( 1) C 4 - H 10 / 67. RY*( 5) C 3 0.53 3.04 0.036 11. BD ( 1) C 4 - H 10 /108. RY*( 2) N 5 1.35 2.49 0.052 11. BD ( 1) C 4 - H 10 /156. BD*( 1) C 1 - N 5 3.69 1.47 0.066 11. BD ( 1) C 4 - H 10 /158. BD*( 1) C 2 - C 3 1.75 1.55 0.047 11. BD ( 1) C 4 - H 10 /160. BD*( 1) C 3 - C 4 2.07 1.58 0.051 12. BD ( 1) N 5 - H 6 / 19. RY*( 1) C 1 1.47 2.48 0.054 12. BD ( 1) N 5 - H 6 / 85. RY*( 1) C 4 1.47 2.48 0.054 12. BD ( 1) N 5 - H 6 /154. BD*( 1) C 1 - C 2 1.60 1.74 0.047 12. BD ( 1) N 5 - H 6 /160. BD*( 1) C 3 - C 4 1.60 1.74 0.047 13. CR ( 1) C 1 / 41. RY*( 1) C 2 0.73 12.91 0.087 13. CR ( 1) C 1 / 42. RY*( 2) C 2 1.42 12.34 0.118 13. CR ( 1) C 1 /109. RY*( 3) N 5 0.56 12.45 0.075 13. CR ( 1) C 1 /154. BD*( 1) C 1 - C 2 0.83 11.96 0.089 13. CR ( 1) C 1 /159. BD*( 1) C 2 - H 8 0.68 11.82 0.080 13. CR ( 1) C 1 /163. BD*( 1) C 4 - N 5 0.91 11.85 0.093 13. CR ( 1) C 1 /165. BD*( 1) N 5 - H 6 0.59 11.77 0.075 14. CR ( 1) C 2 / 19. RY*( 1) C 1 0.78 12.65 0.089 14. CR ( 1) C 2 / 21. RY*( 3) C 1 0.93 12.23 0.095 14. CR ( 1) C 2 / 64. RY*( 2) C 3 1.35 12.29 0.115 14. CR ( 1) C 2 /141. RY*( 3) H 8 0.61 13.31 0.081 14. CR ( 1) C 2 /157. BD*( 1) C 1 - H 7 1.03 11.73 0.098 14. CR ( 1) C 2 /162. BD*( 1) C 3 - H 9 0.73 11.76 0.083 15. CR ( 1) C 3 / 42. RY*( 2) C 2 1.35 12.29 0.115 15. CR ( 1) C 3 / 85. RY*( 1) C 4 0.78 12.65 0.089 15. CR ( 1) C 3 / 87. RY*( 3) C 4 0.93 12.23 0.095 15. CR ( 1) C 3 /146. RY*( 3) H 9 0.61 13.31 0.081 15. CR ( 1) C 3 /159. BD*( 1) C 2 - H 8 0.73 11.76 0.083 15. CR ( 1) C 3 /164. BD*( 1) C 4 - H 10 1.03 11.73 0.098 16. CR ( 1) C 4 / 63. RY*( 1) C 3 0.73 12.91 0.087 16. CR ( 1) C 4 / 64. RY*( 2) C 3 1.42 12.34 0.118 16. CR ( 1) C 4 /109. RY*( 3) N 5 0.56 12.45 0.075 16. CR ( 1) C 4 /156. BD*( 1) C 1 - N 5 0.91 11.85 0.093 16. CR ( 1) C 4 /160. BD*( 1) C 3 - C 4 0.83 11.96 0.089 16. CR ( 1) C 4 /162. BD*( 1) C 3 - H 9 0.68 11.82 0.080 16. CR ( 1) C 4 /165. BD*( 1) N 5 - H 6 0.59 11.77 0.075 17. CR ( 1) N 5 / 21. RY*( 3) C 1 2.24 16.59 0.172 17. CR ( 1) N 5 / 87. RY*( 3) C 4 2.24 16.59 0.172 18. LP ( 1) N 5 / 20. RY*( 2) C 1 4.65 1.03 0.068 18. LP ( 1) N 5 / 22. RY*( 4) C 1 0.93 2.62 0.049 18. LP ( 1) N 5 / 86. RY*( 2) C 4 4.65 1.03 0.068 18. LP ( 1) N 5 / 88. RY*( 4) C 4 0.93 2.62 0.049 18. LP ( 1) N 5 /107. RY*( 1) N 5 0.98 0.90 0.029 18. LP ( 1) N 5 /129. RY*( 1) H 6 1.10 2.52 0.052 18. LP ( 1) N 5 /155. BD*( 2) C 1 - C 2 62.18 0.52 0.163 18. LP ( 1) N 5 /161. BD*( 2) C 3 - C 4 62.18 0.52 0.163 155. BD*( 2) C 1 - C 2 / 20. RY*( 2) C 1 3.59 0.51 0.096 155. BD*( 2) C 1 - C 2 / 22. RY*( 4) C 1 0.60 2.10 0.080 155. BD*( 2) C 1 - C 2 / 39. RY*( 21) C 1 0.66 0.33 0.034 155. BD*( 2) C 1 - C 2 / 43. RY*( 3) C 2 1.90 0.57 0.074 155. BD*( 2) C 1 - C 2 / 46. RY*( 6) C 2 0.61 2.74 0.093 155. BD*( 2) C 1 - C 2 / 51. RY*( 11) C 2 0.77 0.40 0.040 155. BD*( 2) C 1 - C 2 / 65. RY*( 3) C 3 0.86 0.57 0.050 155. BD*( 2) C 1 - C 2 /107. RY*( 1) N 5 0.68 0.38 0.036 161. BD*( 2) C 3 - C 4 / 43. RY*( 3) C 2 0.86 0.57 0.050 161. BD*( 2) C 3 - C 4 / 65. RY*( 3) C 3 1.90 0.57 0.074 161. BD*( 2) C 3 - C 4 / 68. RY*( 6) C 3 0.61 2.74 0.093 161. BD*( 2) C 3 - C 4 / 73. RY*( 11) C 3 0.77 0.40 0.040 161. BD*( 2) C 3 - C 4 / 86. RY*( 2) C 4 3.59 0.51 0.096 161. BD*( 2) C 3 - C 4 / 88. RY*( 4) C 4 0.60 2.10 0.080 161. BD*( 2) C 3 - C 4 /105. RY*( 21) C 4 0.66 0.33 0.034 161. BD*( 2) C 3 - C 4 /107. RY*( 1) N 5 0.68 0.38 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H5N) 1. BD ( 1) C 1 - C 2 1.98128 -0.90774 165(v),162(v),157(g),158(g) 63(v),159(g),108(v),156(g) 64(v),109(v),91(r) 2. BD ( 2) C 1 - C 2 1.86199 -0.33151 161(v),65(v),107(v) 3. BD ( 1) C 1 - N 5 1.98876 -1.03584 159(v),164(v),87(v),163(g) 42(v),85(v),154(g),165(g) 4. BD ( 1) C 1 - H 7 1.98732 -0.72852 163(v),154(g),41(v),158(v) 108(v),45(v) 5. BD ( 1) C 2 - C 3 1.97798 -0.86382 157(v),164(v),154(g),160(g) 21(v),87(v),159(g),162(g) 156(v),163(v),23(v),89(v) 6. BD ( 1) C 2 - H 8 1.98596 -0.69746 156(v),19(v),160(v),63(v) 154(g),158(g),26(v),24(v) 7. BD ( 1) C 3 - C 4 1.98128 -0.90774 165(v),159(v),164(g),158(g) 41(v),162(g),108(v),163(g) 42(v),109(v),25(r) 8. BD ( 2) C 3 - C 4 1.86199 -0.33151 155(v),43(v),107(v) 9. BD ( 1) C 3 - H 9 1.98596 -0.69746 163(v),85(v),154(v),41(v) 160(g),158(g),92(v),90(v) 10. BD ( 1) C 4 - N 5 1.98876 -1.03584 162(v),157(v),21(v),156(g) 64(v),19(v),160(g),165(g) 11. BD ( 1) C 4 - H 10 1.98732 -0.72852 156(v),160(g),63(v),158(v) 108(v),67(v) 12. BD ( 1) N 5 - H 6 1.99052 -0.88903 154(v),160(v),19(v),85(v) 13. CR ( 1) C 1 1.99929 -11.10905 42(v),163(v),154(g),41(v) 159(v),165(v),109(v) 14. CR ( 1) C 2 1.99923 -11.05754 64(v),157(v),21(v),19(v) 162(v),141(v) 15. CR ( 1) C 3 1.99923 -11.05754 42(v),164(v),87(v),85(v) 159(v),146(v) 16. CR ( 1) C 4 1.99929 -11.10905 64(v),156(v),160(g),63(v) 162(v),165(v),109(v) 17. CR ( 1) N 5 1.99942 -15.41836 21(v),87(v) 18. LP ( 1) N 5 1.63399 -0.34537 155(v),161(v),20(v),86(v) 129(v),107(g),22(v),88(v) 19. RY*( 1) C 1 0.00478 1.58957 20. RY*( 2) C 1 0.00341 0.68558 21. RY*( 3) C 1 0.00243 1.16822 22. RY*( 4) C 1 0.00117 2.27326 23. RY*( 5) C 1 0.00083 1.62905 24. RY*( 6) C 1 0.00061 1.65692 25. RY*( 7) C 1 0.00024 1.80999 26. RY*( 8) C 1 0.00009 2.70656 27. RY*( 9) C 1 0.00005 1.95563 28. RY*( 10) C 1 0.00001 2.71337 29. RY*( 11) C 1 0.00002 4.65070 30. RY*( 12) C 1 0.00000 3.08099 31. RY*( 13) C 1 0.00000 18.09126 32. RY*( 14) C 1 0.00000 3.72535 33. RY*( 15) C 1 0.00000 1.64437 34. RY*( 16) C 1 0.00000 2.73504 35. RY*( 17) C 1 0.00000 1.87070 36. RY*( 18) C 1 0.00000 2.82400 37. RY*( 19) C 1 0.00000 2.83450 38. RY*( 20) C 1 0.00000 3.42822 39. RY*( 21) C 1 0.00000 0.51085 40. RY*( 22) C 1 0.00000 3.52552 41. RY*( 1) C 2 0.00484 1.80119 42. RY*( 2) C 2 0.00176 1.23452 43. RY*( 3) C 2 0.00176 0.74810 44. RY*( 4) C 2 0.00063 1.57270 45. RY*( 5) C 2 0.00046 2.30761 46. RY*( 6) C 2 0.00036 2.91894 47. RY*( 7) C 2 0.00019 1.67536 48. RY*( 8) C 2 0.00009 2.34285 49. RY*( 9) C 2 0.00005 1.59976 50. RY*( 10) C 2 0.00003 2.66314 51. RY*( 11) C 2 0.00000 0.57813 52. RY*( 12) C 2 0.00000 3.17068 53. RY*( 13) C 2 0.00000 20.29974 54. RY*( 14) C 2 0.00001 3.96298 55. RY*( 15) C 2 0.00000 1.65073 56. RY*( 16) C 2 0.00000 2.59077 57. RY*( 17) C 2 0.00000 3.04444 58. RY*( 18) C 2 0.00000 2.50337 59. RY*( 19) C 2 0.00000 3.01738 60. RY*( 20) C 2 0.00001 3.34942 61. RY*( 21) C 2 0.00000 1.41153 62. RY*( 22) C 2 0.00000 3.84938 63. RY*( 1) C 3 0.00484 1.80119 64. RY*( 2) C 3 0.00176 1.23452 65. RY*( 3) C 3 0.00176 0.74810 66. RY*( 4) C 3 0.00063 1.57270 67. RY*( 5) C 3 0.00046 2.30761 68. RY*( 6) C 3 0.00036 2.91894 69. RY*( 7) C 3 0.00019 1.67536 70. RY*( 8) C 3 0.00009 2.34285 71. RY*( 9) C 3 0.00005 1.59976 72. RY*( 10) C 3 0.00003 2.66314 73. RY*( 11) C 3 0.00000 0.57813 74. RY*( 12) C 3 0.00000 3.17068 75. RY*( 13) C 3 0.00000 20.29974 76. RY*( 14) C 3 0.00001 3.96298 77. RY*( 15) C 3 0.00000 1.65073 78. RY*( 16) C 3 0.00000 2.59077 79. RY*( 17) C 3 0.00000 3.04444 80. RY*( 18) C 3 0.00000 2.50337 81. RY*( 19) C 3 0.00000 3.01738 82. RY*( 20) C 3 0.00001 3.34942 83. RY*( 21) C 3 0.00000 1.41153 84. RY*( 22) C 3 0.00000 3.84938 85. RY*( 1) C 4 0.00478 1.58957 86. RY*( 2) C 4 0.00341 0.68558 87. RY*( 3) C 4 0.00243 1.16822 88. RY*( 4) C 4 0.00117 2.27326 89. RY*( 5) C 4 0.00083 1.62905 90. RY*( 6) C 4 0.00061 1.65692 91. RY*( 7) C 4 0.00024 1.80999 92. RY*( 8) C 4 0.00009 2.70656 93. RY*( 9) C 4 0.00005 1.95563 94. RY*( 10) C 4 0.00001 2.71337 95. RY*( 11) C 4 0.00002 4.65070 96. RY*( 12) C 4 0.00000 3.08099 97. RY*( 13) C 4 0.00000 18.09126 98. RY*( 14) C 4 0.00000 3.72535 99. RY*( 15) C 4 0.00000 1.64437 100. RY*( 16) C 4 0.00000 2.73504 101. RY*( 17) C 4 0.00000 1.87070 102. RY*( 18) C 4 0.00000 2.82400 103. RY*( 19) C 4 0.00000 2.83450 104. RY*( 20) C 4 0.00000 3.42822 105. RY*( 21) C 4 0.00000 0.51085 106. RY*( 22) C 4 0.00000 3.52552 107. RY*( 1) N 5 0.00469 0.55613 108. RY*( 2) N 5 0.00342 1.76053 109. RY*( 3) N 5 0.00083 1.33810 110. RY*( 4) N 5 0.00069 2.83395 111. RY*( 5) N 5 0.00056 2.16161 112. RY*( 6) N 5 0.00027 1.61406 113. RY*( 7) N 5 0.00019 3.35266 114. RY*( 8) N 5 0.00011 2.41296 115. RY*( 9) N 5 0.00008 1.61411 116. RY*( 10) N 5 0.00002 1.96657 117. RY*( 11) N 5 0.00001 4.15128 118. RY*( 12) N 5 0.00001 2.33794 119. RY*( 13) N 5 0.00000 2.81997 120. RY*( 14) N 5 0.00000 4.96937 121. RY*( 15) N 5 0.00000 1.58465 122. RY*( 16) N 5 0.00000 5.18645 123. RY*( 17) N 5 0.00000 4.00180 124. RY*( 18) N 5 0.00000 4.13281 125. RY*( 19) N 5 0.00000 36.21449 126. RY*( 20) N 5 0.00000 0.84165 127. RY*( 21) N 5 0.00000 4.28703 128. RY*( 22) N 5 0.00000 5.43404 129. RY*( 1) H 6 0.00068 2.17710 130. RY*( 2) H 6 0.00038 2.31722 131. RY*( 3) H 6 0.00029 1.56348 132. RY*( 4) H 6 0.00013 2.78696 133. RY*( 5) H 6 0.00002 2.88308 134. RY*( 1) H 7 0.00025 1.20030 135. RY*( 2) H 7 0.00020 2.35762 136. RY*( 3) H 7 0.00018 2.19334 137. RY*( 4) H 7 0.00005 2.58804 138. RY*( 5) H 7 0.00002 2.94484 139. RY*( 1) H 8 0.00027 1.21777 140. RY*( 2) H 8 0.00022 2.21563 141. RY*( 3) H 8 0.00019 2.24758 142. RY*( 4) H 8 0.00003 2.84836 143. RY*( 5) H 8 0.00003 2.92227 144. RY*( 1) H 9 0.00027 1.21777 145. RY*( 2) H 9 0.00022 2.21563 146. RY*( 3) H 9 0.00019 2.24758 147. RY*( 4) H 9 0.00003 2.84836 148. RY*( 5) H 9 0.00003 2.92227 149. RY*( 1) H 10 0.00025 1.20030 150. RY*( 2) H 10 0.00020 2.35762 151. RY*( 3) H 10 0.00018 2.19334 152. RY*( 4) H 10 0.00005 2.58804 153. RY*( 5) H 10 0.00002 2.94484 154. BD*( 1) C 1 - C 2 0.00954 0.85432 155. BD*( 2) C 1 - C 2 0.31089 0.17799 161(v),20(g),43(g),65(v) 51(g),107(v),39(g),46(g) 22(g) 156. BD*( 1) C 1 - N 5 0.01196 0.74006 157. BD*( 1) C 1 - H 7 0.01032 0.67404 158. BD*( 1) C 2 - C 3 0.00949 0.82100 159. BD*( 1) C 2 - H 8 0.00958 0.70610 160. BD*( 1) C 3 - C 4 0.00954 0.85432 161. BD*( 2) C 3 - C 4 0.31089 0.17799 155(v),86(g),65(g),43(v) 73(g),107(v),105(g),68(g) 88(g) 162. BD*( 1) C 3 - H 9 0.00958 0.70610 163. BD*( 1) C 4 - N 5 0.01196 0.74006 164. BD*( 1) C 4 - H 10 0.01032 0.67404 165. BD*( 1) N 5 - H 6 0.01348 0.66203 ------------------------------- Total Lewis 35.20956 ( 97.8043%) Valence non-Lewis 0.72755 ( 2.0210%) Rydberg non-Lewis 0.06289 ( 0.1747%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-35-1\SP\RMP2-FC\6-311+G(2d,p)\C4H5N1\SCAN-USER-1\27-Ja n-2014\0\\# mp2/6-311+g(2d,p) pop=(nbo,full) geom=connectivity\\Title Card Required\\0,1\C,0,-0.334771,-1.124942,0.000047\C,0,0.985901,-0.70 964,0.000082\C,0,0.985901,0.70964,-0.000001\C,0,-0.334771,1.124942,-0. 000079\N,0,-1.119974,0.,-0.000041\H,0,-2.128597,0.,-0.000083\H,0,-0.76 9831,-2.112638,0.000083\H,0,1.847258,-1.361292,0.000156\H,0,1.847258,1 .361292,-0.000003\H,0,-0.769831,2.112638,-0.000153\\Version=ES64L-G09R evD.01\State=1-A\HF=-208.8674773\MP2=-209.6408245\RMSD=1.534e-09\PG=C0 1 [X(C4H5N1)]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 1 minutes 41.4 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:35:09 2014.