Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200389/Gau-31350.inp" -scrdir="/scratch/webmo-13362/200389/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31351. 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: EM64L-G09RevD.01 24-Apr-2013 10-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C3H3N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 N 5 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.33879 B2 1.08524 B3 1.08553 B4 1.43126 B5 1.16353 B6 1.08754 A1 120.71059 A2 121.83866 A3 122.94905 A4 153.75436 A5 121.18421 D1 180. D2 180. D3 180. D4 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.338788 3 1 0 0.933045 0.000000 1.893022 4 1 0 -0.922202 0.000000 1.911439 5 6 0 -1.201048 0.000000 -0.778452 6 7 0 -2.163500 0.000000 -1.432273 7 1 0 0.930402 0.000000 -0.563121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338788 0.000000 3 H 2.110475 1.085241 0.000000 4 H 2.122276 1.085534 1.855338 0.000000 5 C 1.431259 2.434177 3.419229 2.704305 0.000000 6 N 2.594636 3.515610 4.543807 3.566684 1.163527 7 H 1.087545 2.117287 2.456145 3.091211 2.142299 6 7 6 N 0.000000 7 H 3.213667 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.774335 0.000000 2 6 0 1.322002 0.985672 0.000000 3 1 0 1.722000 1.994508 0.000000 4 1 0 2.033049 0.165430 0.000000 5 6 0 -0.579098 -0.534538 0.000000 6 7 0 -1.072792 -1.588133 0.000000 7 1 0 -0.702931 1.604179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.6520873 4.9266381 4.4899285 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8888126910 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.93D-03 NBF= 50 16 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3799816. 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) = -170.831552436 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34109 -10.24698 -10.23461 -10.23147 -0.90828 Alpha occ. eigenvalues -- -0.81640 -0.65888 -0.53914 -0.48196 -0.41840 Alpha occ. eigenvalues -- -0.37852 -0.36300 -0.33519 -0.28920 Alpha virt. eigenvalues -- -0.05637 0.02484 0.11258 0.11503 0.11835 Alpha virt. eigenvalues -- 0.14516 0.24520 0.31441 0.32679 0.50123 Alpha virt. eigenvalues -- 0.51836 0.55054 0.58383 0.60895 0.63418 Alpha virt. eigenvalues -- 0.64038 0.67249 0.72521 0.81175 0.82396 Alpha virt. eigenvalues -- 0.84252 0.89412 0.89947 0.95483 1.06902 Alpha virt. eigenvalues -- 1.14659 1.19561 1.33513 1.41736 1.52251 Alpha virt. eigenvalues -- 1.54158 1.55464 1.64604 1.67165 1.92827 Alpha virt. eigenvalues -- 1.93679 1.95835 1.98169 1.99387 2.07640 Alpha virt. eigenvalues -- 2.25245 2.32244 2.48201 2.61852 2.77907 Alpha virt. eigenvalues -- 2.78660 2.99045 3.23505 3.99749 4.06893 Alpha virt. eigenvalues -- 4.18921 4.58574 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34109 -10.24698 -10.23461 -10.23147 -0.90828 1 1 C 1S 0.00003 0.99229 -0.01641 -0.02723 -0.04494 2 2S -0.00011 0.04940 -0.00125 -0.00179 0.09102 3 2PX -0.00010 -0.00016 0.00016 -0.00044 -0.00563 4 2PY -0.00026 -0.00066 0.00057 0.00000 -0.03350 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00104 -0.01574 0.01047 0.00412 -0.04246 7 3PX 0.00009 -0.00089 -0.00290 0.00220 0.01690 8 3PY 0.00022 0.00245 -0.00539 0.00081 0.04245 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 -0.00906 -0.00028 -0.00012 0.00083 11 4YY 0.00046 -0.00919 -0.00069 -0.00003 0.00508 12 4ZZ 0.00005 -0.00956 -0.00014 0.00015 -0.00458 13 4XY 0.00023 0.00016 -0.00039 -0.00007 0.00311 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.02671 -0.00290 0.99235 -0.02081 17 2S 0.00004 0.00078 -0.00049 0.04925 0.04292 18 2PX 0.00001 0.00031 0.00009 -0.00020 -0.02183 19 2PY -0.00002 0.00007 0.00014 -0.00001 -0.00900 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00006 0.00480 0.00098 -0.01323 0.02140 22 3PX -0.00001 -0.00177 -0.00128 0.00118 0.00472 23 3PY 0.00005 -0.00130 -0.00001 0.00004 -0.00094 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00005 -0.00053 0.00021 -0.00916 0.00179 26 4YY -0.00001 -0.00045 0.00004 -0.00945 -0.00022 27 4ZZ 0.00001 -0.00037 -0.00017 -0.00978 -0.00154 28 4XY 0.00003 0.00004 -0.00004 0.00005 0.00098 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00001 -0.00001 -0.00003 -0.00031 0.00747 32 2S -0.00003 0.00028 0.00051 0.00218 -0.00347 33 4 H 1S 0.00001 -0.00015 -0.00013 -0.00033 0.01013 34 2S 0.00002 -0.00050 0.00057 0.00208 -0.00100 35 5 C 1S 0.00004 0.01608 0.99251 0.00238 -0.15973 36 2S 0.00021 0.00063 0.04990 -0.00009 0.29730 37 2PX 0.00029 -0.00011 0.00008 -0.00004 -0.07523 38 2PY 0.00061 -0.00034 0.00023 -0.00004 -0.16016 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00192 0.00546 -0.00652 0.00037 0.10696 41 3PX 0.00090 0.00125 -0.00576 0.00037 0.06764 42 3PY 0.00191 0.00209 -0.01276 0.00089 0.14507 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00027 -0.00044 -0.00983 0.00002 -0.01398 45 4YY -0.00143 -0.00094 -0.00835 0.00008 0.00822 46 4ZZ 0.00004 -0.00026 -0.01020 -0.00012 -0.02097 47 4XY -0.00078 -0.00020 0.00099 0.00010 0.01537 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 N 1S 0.99279 0.00004 -0.00043 -0.00002 -0.17572 51 2S 0.03455 0.00025 0.00049 -0.00008 0.34601 52 2PX 0.00097 0.00010 -0.00018 -0.00001 0.08232 53 2PY 0.00205 0.00017 -0.00038 -0.00004 0.17571 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00619 -0.00046 -0.01237 0.00072 0.44342 56 3PX 0.00044 -0.00026 -0.00196 0.00005 0.03934 57 3PY 0.00094 -0.00036 -0.00401 0.00016 0.08383 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00809 0.00009 0.00032 -0.00002 -0.01331 60 4YY -0.00723 0.00014 0.00018 -0.00006 0.00415 61 4ZZ -0.00833 0.00006 0.00037 -0.00001 -0.01836 62 4XY 0.00060 0.00005 -0.00012 -0.00002 0.01214 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00002 -0.00033 -0.00024 -0.00005 0.02023 66 2S 0.00006 0.00150 0.00031 -0.00009 -0.00284 6 7 8 9 10 O O O O O Eigenvalues -- -0.81640 -0.65888 -0.53914 -0.48196 -0.41840 1 1 C 1S -0.16425 0.08264 -0.05036 0.03538 0.01647 2 2S 0.32607 -0.16869 0.10455 -0.08111 -0.02930 3 2PX 0.07571 0.21626 -0.04120 -0.36532 0.12956 4 2PY -0.01350 0.12314 0.35394 -0.00781 -0.17810 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.22692 -0.19109 0.07499 0.00001 -0.08776 7 3PX -0.01032 0.07051 -0.01753 -0.10240 0.06849 8 3PY 0.00945 0.04479 0.13474 -0.02923 -0.03518 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00516 0.01058 0.00479 -0.00019 -0.00814 11 4YY -0.00300 -0.01163 -0.00422 0.01364 0.00522 12 4ZZ -0.01671 0.00849 -0.00334 0.00098 0.00177 13 4XY -0.00122 -0.00006 -0.01031 0.00442 0.02517 14 4XZ 0.00000 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2S -0.00699 -0.01947 0.09585 0.11284 35 5 C 1S 0.00000 0.00000 0.00000 0.00003 2.05975 36 2S 0.00000 0.00015 -0.00001 -0.00064 -0.01704 37 2PX 0.00000 0.00022 -0.00002 -0.00026 0.00000 38 2PY 0.00000 0.00021 -0.00001 -0.00025 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00012 0.00161 -0.00053 -0.00318 -0.02257 41 3PX 0.00003 0.00070 -0.00099 -0.00157 0.00000 42 3PY 0.00009 -0.00008 -0.00042 -0.00178 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00001 0.00000 -0.00004 -0.00100 45 4YY 0.00000 0.00001 0.00000 0.00002 -0.00131 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00090 47 4XY 0.00000 -0.00001 0.00000 -0.00004 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00001 -0.00086 52 2PX 0.00000 0.00000 0.00000 0.00004 -0.00116 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00520 54 2PZ 0.00000 0.00000 0.00000 0.00000 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4ZZ -0.01280 0.00000 0.00000 0.00000 -0.00528 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 N 1S -0.00105 -0.00083 -0.00379 0.00000 0.00147 51 2S 0.01325 0.00840 0.03723 0.00000 -0.02184 52 2PX 0.01346 0.01322 0.05108 0.00000 0.00689 53 2PY 0.06082 0.05180 0.05520 0.00000 0.02403 54 2PZ 0.00000 0.00000 0.00000 0.05114 0.00000 55 3S 0.01378 0.00824 0.04438 0.00000 -0.06805 56 3PX 0.01498 0.03187 0.02790 0.00000 0.01086 57 3PY 0.06670 0.02780 0.00916 0.00000 0.03697 58 3PZ 0.00000 0.00000 0.00000 0.06310 0.00000 59 4XX -0.00070 0.00010 0.00008 0.00000 0.00074 60 4YY 0.00643 0.00707 0.00212 0.00000 0.00471 61 4ZZ -0.00142 -0.00056 -0.00266 0.00000 -0.00066 62 4XY 0.00267 0.00086 0.00521 0.00000 0.00055 63 4XZ 0.00000 0.00000 0.00000 0.00141 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00644 0.00000 65 7 H 1S -0.00025 0.00001 -0.00065 0.00000 -0.00400 66 2S -0.00452 0.00005 -0.00660 0.00000 -0.01300 41 42 43 44 45 41 3PX 0.11509 42 3PY 0.00000 0.09612 43 3PZ 0.00000 0.00000 0.10323 44 4XX 0.00000 0.00000 0.00000 0.00145 45 4YY 0.00000 0.00000 0.00000 -0.00012 0.00193 46 4ZZ 0.00000 0.00000 0.00000 0.00031 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 N 1S 0.00041 0.00195 0.00000 0.00004 -0.00073 51 2S -0.00368 -0.01796 0.00000 -0.00074 0.00502 52 2PX 0.03573 -0.00084 0.00000 0.00038 0.00154 53 2PY 0.00101 -0.00507 0.00000 -0.00126 -0.00671 54 2PZ 0.00000 0.00000 0.04429 0.00000 0.00000 55 3S -0.00710 -0.02527 0.00000 -0.00128 0.00810 56 3PX 0.06409 -0.00063 0.00000 -0.00120 0.00094 57 3PY 0.00079 0.01812 0.00000 -0.00118 -0.00470 58 3PZ 0.00000 0.00000 0.07141 0.00000 0.00000 59 4XX -0.00107 0.00314 0.00000 -0.00005 0.00014 60 4YY 0.00138 -0.00495 0.00000 -0.00003 -0.00069 61 4ZZ 0.00067 0.00302 0.00000 0.00004 0.00001 62 4XY 0.00165 -0.00005 0.00000 0.00005 -0.00003 63 4XZ 0.00000 0.00000 0.00048 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00218 0.00000 0.00000 65 7 H 1S -0.00009 -0.00277 0.00000 -0.00001 0.00014 66 2S -0.00025 -0.00945 0.00000 -0.00029 0.00069 46 47 48 49 50 46 4ZZ 0.00121 47 4XY 0.00000 0.00134 48 4XZ 0.00000 0.00000 0.00038 49 4YZ 0.00000 0.00000 0.00000 0.00138 50 6 N 1S 0.00001 -0.00049 0.00000 0.00000 2.07608 51 2S -0.00100 0.00275 0.00000 0.00000 -0.03218 52 2PX -0.00032 0.00081 0.00000 0.00000 0.00000 53 2PY -0.00144 0.00085 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00109 0.00450 0.00000 55 3S -0.00348 0.00152 0.00000 0.00000 -0.04685 56 3PX -0.00058 0.00116 0.00000 0.00000 0.00000 57 3PY -0.00262 0.00006 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00060 0.00248 0.00000 59 4XX 0.00004 0.00004 0.00000 0.00000 -0.00047 60 4YY -0.00013 0.00005 0.00000 0.00000 -0.00033 61 4ZZ 0.00011 -0.00005 0.00000 0.00000 -0.00050 62 4XY -0.00009 0.00006 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00012 0.00000 64 4YZ 0.00000 0.00000 0.00013 0.00037 0.00000 65 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S 0.00005 0.00004 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.43790 52 2PX 0.00000 0.45344 53 2PY 0.00000 0.00000 0.56544 54 2PZ 0.00000 0.00000 0.00000 0.42877 55 3S 0.45144 0.00000 0.00000 0.00000 0.79571 56 3PX 0.00000 0.13494 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.16733 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.12959 0.00000 59 4XX -0.00910 0.00000 0.00000 0.00000 -0.01212 60 4YY -0.01112 0.00000 0.00000 0.00000 -0.01758 61 4ZZ -0.00856 0.00000 0.00000 0.00000 -0.01107 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 66 2S 0.00003 0.00005 -0.00006 0.00000 0.00006 56 57 58 59 60 56 3PX 0.14937 57 3PY 0.00000 0.18597 58 3PZ 0.00000 0.00000 0.14665 59 4XX 0.00000 0.00000 0.00000 0.00163 60 4YY 0.00000 0.00000 0.00000 -0.00023 0.00401 61 4ZZ 0.00000 0.00000 0.00000 0.00023 -0.00013 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00003 -0.00004 0.00000 0.00000 0.00000 66 2S 0.00035 -0.00061 0.00000 0.00001 -0.00002 61 62 63 64 65 61 4ZZ 0.00102 62 4XY 0.00000 0.00232 63 4XZ 0.00000 0.00000 0.00041 64 4YZ 0.00000 0.00000 0.00000 0.00187 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.21306 66 2S 0.00000 0.00000 0.00000 0.00000 0.09644 66 66 2S 0.11427 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.70979 3 2PX 0.77925 4 2PY 0.70568 5 2PZ 0.59903 6 3S 0.46567 7 3PX 0.19228 8 3PY 0.22894 9 3PZ 0.42767 10 4XX 0.00529 11 4YY 0.00460 12 4ZZ -0.02492 13 4XY 0.01647 14 4XZ 0.00487 15 4YZ 0.00262 16 2 C 1S 1.99174 17 2S 0.71216 18 2PX 0.76897 19 2PY 0.75389 20 2PZ 0.52125 21 3S 0.59917 22 3PX 0.22050 23 3PY 0.30234 24 3PZ 0.40628 25 4XX 0.00531 26 4YY 0.01432 27 4ZZ -0.02580 28 4XY 0.01313 29 4XZ 0.00498 30 4YZ 0.00016 31 3 H 1S 0.52670 32 2S 0.30090 33 4 H 1S 0.52507 34 2S 0.29392 35 5 C 1S 1.99214 36 2S 0.73574 37 2PX 0.63181 38 2PY 0.77784 39 2PZ 0.59512 40 3S 0.34624 41 3PX 0.28704 42 3PY -0.01549 43 3PZ 0.34254 44 4XX -0.01800 45 4YY 0.01005 46 4ZZ -0.02677 47 4XY 0.01171 48 4XZ 0.00312 49 4YZ 0.01219 50 6 N 1S 1.99284 51 2S 0.84776 52 2PX 0.70470 53 2PY 0.89196 54 2PZ 0.65865 55 3S 1.11879 56 3PX 0.41618 57 3PY 0.44477 58 3PZ 0.40814 59 4XX -0.01738 60 4YY -0.01161 61 4ZZ -0.01997 62 4XY 0.01198 63 4XZ 0.00240 64 4YZ 0.01097 65 7 H 1S 0.52394 66 2S 0.28660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928186 0.628171 -0.026422 -0.032002 0.337482 -0.099911 2 C 0.628171 4.975872 0.368565 0.373641 -0.016804 -0.000090 3 H -0.026422 0.368565 0.522821 -0.034371 0.003028 -0.000057 4 H -0.032002 0.373641 -0.034371 0.516855 -0.009674 0.000011 5 C 0.337482 -0.016804 0.003028 -0.009674 4.568662 0.843201 6 N -0.099911 -0.000090 -0.000057 0.000011 0.843201 6.717200 7 H 0.373484 -0.040942 -0.005962 0.004533 -0.040619 -0.000171 7 1 C 0.373484 2 C -0.040942 3 H -0.005962 4 H 0.004533 5 C -0.040619 6 N -0.000171 7 H 0.520219 Mulliken charges: 1 1 C -0.108989 2 C -0.288413 3 H 0.172398 4 H 0.181006 5 C 0.314724 6 N -0.460184 7 H 0.189459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080469 2 C 0.064991 5 C 0.314724 6 N -0.460184 Electronic spatial extent (au): = 279.9879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9559 Y= 3.3548 Z= 0.0000 Tot= 3.8834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0303 YY= -25.2667 ZZ= -24.1855 XY= -2.7151 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7972 YY= -1.4392 ZZ= -0.3580 XY= -2.7151 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0511 YYY= 14.8034 ZZZ= 0.0000 XYY= 7.3370 XXY= 6.2672 XXZ= 0.0000 XZZ= -0.8670 YZZ= -1.0747 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.4384 YYYY= -199.2558 ZZZZ= -23.4685 XXXY= -61.8428 XXXZ= 0.0000 YYYX= -66.4785 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4520 XXZZ= -31.1956 YYZZ= -37.5446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.8524 N-N= 8.988881269099D+01 E-N=-5.760515856206D+02 KE= 1.691710447165D+02 Symmetry A' KE= 1.641903831586D+02 Symmetry A" KE= 4.980661557858D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.341093 21.962928 2 O -10.246982 15.880055 3 O -10.234611 15.875521 4 O -10.231465 15.879741 5 O -0.908276 2.231653 6 O -0.816400 1.644463 7 O -0.658878 1.513266 8 O -0.539137 1.168836 9 O -0.481959 1.309919 10 O -0.418399 1.203137 11 O -0.378520 1.188212 12 O -0.362999 1.970304 13 O -0.335192 1.455369 14 O -0.289201 1.302119 15 V -0.056372 1.390957 16 V 0.024837 1.540431 17 V 0.112583 1.767130 18 V 0.115027 1.032542 19 V 0.118355 1.180275 20 V 0.145155 1.454316 21 V 0.245197 1.439690 22 V 0.314407 1.420641 23 V 0.326792 1.347759 24 V 0.501229 1.962190 25 V 0.518363 2.061112 26 V 0.550537 1.935513 27 V 0.583828 2.091609 28 V 0.608952 1.767812 29 V 0.634177 2.307494 30 V 0.640382 2.130763 31 V 0.672486 1.803458 32 V 0.725210 2.267934 33 V 0.811745 2.711997 34 V 0.823959 2.649564 35 V 0.842524 2.646022 36 V 0.894117 2.307352 37 V 0.899469 2.604860 38 V 0.954825 3.309570 39 V 1.069025 2.808167 40 V 1.146592 2.349077 41 V 1.195609 2.500153 42 V 1.335126 2.580043 43 V 1.417358 2.618257 44 V 1.522514 2.613793 45 V 1.541584 2.658720 46 V 1.554639 2.654159 47 V 1.646040 2.853724 48 V 1.671653 3.037568 49 V 1.928274 3.189675 50 V 1.936786 3.106889 51 V 1.958349 3.433192 52 V 1.981689 3.184074 53 V 1.993872 3.346152 54 V 2.076404 3.434940 55 V 2.252451 3.701844 56 V 2.322444 3.610738 57 V 2.482010 4.097510 58 V 2.618522 4.455549 59 V 2.779069 4.654647 60 V 2.786600 4.150452 61 V 2.990452 4.670277 62 V 3.235048 6.370948 63 V 3.997487 10.193336 64 V 4.068928 10.160044 65 V 4.189208 10.293300 66 V 4.585738 10.151422 Total kinetic energy from orbitals= 1.691710447165D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C3H3N Storage needed: 13416 in NPA, 17686 in NBO ( 33554131 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99893 -10.10574 2 C 1 S Val( 2S) 0.99586 -0.22304 3 C 1 S Ryd( 3S) 0.00142 1.14247 4 C 1 S Ryd( 4S) 0.00004 3.84880 5 C 1 px Val( 2p) 1.16320 -0.09872 6 C 1 px Ryd( 3p) 0.00223 0.72455 7 C 1 py Val( 2p) 1.12650 -0.08815 8 C 1 py Ryd( 3p) 0.00385 0.87582 9 C 1 pz Val( 2p) 1.05161 -0.14785 10 C 1 pz Ryd( 3p) 0.00078 0.59244 11 C 1 dxy Ryd( 3d) 0.00100 2.36605 12 C 1 dxz Ryd( 3d) 0.00061 1.86708 13 C 1 dyz Ryd( 3d) 0.00023 1.81234 14 C 1 dx2y2 Ryd( 3d) 0.00064 2.35809 15 C 1 dz2 Ryd( 3d) 0.00047 2.24313 16 C 2 S Cor( 1S) 1.99916 -10.09486 17 C 2 S Val( 2S) 1.06909 -0.25847 18 C 2 S Ryd( 3S) 0.00101 1.05923 19 C 2 S Ryd( 4S) 0.00001 3.90538 20 C 2 px Val( 2p) 1.11761 -0.07478 21 C 2 px Ryd( 3p) 0.00287 0.52354 22 C 2 py Val( 2p) 1.22143 -0.08345 23 C 2 py Ryd( 3p) 0.00355 0.89728 24 C 2 pz Val( 2p) 0.91673 -0.14470 25 C 2 pz Ryd( 3p) 0.00105 0.54360 26 C 2 dxy Ryd( 3d) 0.00089 2.23846 27 C 2 dxz Ryd( 3d) 0.00070 1.87548 28 C 2 dyz Ryd( 3d) 0.00003 1.64916 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.26286 30 C 2 dz2 Ryd( 3d) 0.00056 2.11089 31 H 3 S Val( 1S) 0.76909 0.05932 32 H 3 S Ryd( 2S) 0.00059 0.57084 33 H 4 S Val( 1S) 0.76695 0.06272 34 H 4 S Ryd( 2S) 0.00063 0.57649 35 C 5 S Cor( 1S) 1.99937 -10.10099 36 C 5 S Val( 2S) 0.84967 -0.14201 37 C 5 S Ryd( 3S) 0.00691 1.12760 38 C 5 S Ryd( 4S) 0.00022 3.46235 39 C 5 px Val( 2p) 0.93560 -0.07128 40 C 5 px Ryd( 3p) 0.00670 0.64720 41 C 5 py Val( 2p) 0.99156 0.03232 42 C 5 py Ryd( 3p) 0.01536 0.70908 43 C 5 pz Val( 2p) 0.93643 -0.09889 44 C 5 pz Ryd( 3p) 0.00031 0.59285 45 C 5 dxy Ryd( 3d) 0.00061 2.67065 46 C 5 dxz Ryd( 3d) 0.00024 1.85197 47 C 5 dyz Ryd( 3d) 0.00077 2.26738 48 C 5 dx2y2 Ryd( 3d) 0.00069 2.60178 49 C 5 dz2 Ryd( 3d) 0.00017 2.13136 50 N 6 S Cor( 1S) 1.99966 -14.08226 51 N 6 S Val( 2S) 1.59574 -0.58210 52 N 6 S Ryd( 3S) 0.00443 1.81954 53 N 6 S Ryd( 4S) 0.00000 3.98396 54 N 6 px Val( 2p) 1.15694 -0.15030 55 N 6 px Ryd( 3p) 0.00058 0.81261 56 N 6 py Val( 2p) 1.44003 -0.17273 57 N 6 py Ryd( 3p) 0.00197 0.81342 58 N 6 pz Val( 2p) 1.08597 -0.14432 59 N 6 pz Ryd( 3p) 0.00042 0.79111 60 N 6 dxy Ryd( 3d) 0.00398 2.17088 61 N 6 dxz Ryd( 3d) 0.00073 1.76297 62 N 6 dyz Ryd( 3d) 0.00339 1.83489 63 N 6 dx2y2 Ryd( 3d) 0.00407 2.08774 64 N 6 dz2 Ryd( 3d) 0.00132 1.94640 65 H 7 S Val( 1S) 0.73529 0.07070 66 H 7 S Ryd( 2S) 0.00091 0.55804 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.34736 1.99893 4.33716 0.01127 6.34736 C 2 -0.33534 1.99916 4.32485 0.01133 6.33534 H 3 0.23032 0.00000 0.76909 0.00059 0.76968 H 4 0.23242 0.00000 0.76695 0.00063 0.76758 C 5 0.25539 1.99937 3.71327 0.03197 5.74461 N 6 -0.29924 1.99966 5.27867 0.02091 7.29924 H 7 0.26381 0.00000 0.73529 0.00091 0.73619 ======================================================================= * Total * 0.00000 7.99712 19.92529 0.07759 28.00000 Natural Population -------------------------------------------------------- Core 7.99712 ( 99.9640% of 8) Valence 19.92529 ( 99.6264% of 20) Natural Minimal Basis 27.92241 ( 99.7229% of 28) Natural Rydberg Basis 0.07759 ( 0.2771% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.34)3p( 0.01) C 2 [core]2S( 1.07)2p( 3.26)3p( 0.01) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 0.85)2p( 2.86)3S( 0.01)3p( 0.02) N 6 [core]2S( 1.60)2p( 3.68)3d( 0.01) H 7 1S( 0.74) 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 27.74648 0.25352 4 9 0 1 0 0 0.12 2(2) 1.90 27.74648 0.25352 4 9 0 1 0 0 0.12 3(1) 1.80 27.74648 0.25352 4 9 0 1 0 0 0.12 4(2) 1.80 27.74648 0.25352 4 9 0 1 0 0 0.12 5(1) 1.70 27.74648 0.25352 4 9 0 1 0 0 0.12 6(2) 1.70 27.74648 0.25352 4 9 0 1 0 0 0.12 7(1) 1.60 27.74648 0.25352 4 9 0 1 0 0 0.12 8(2) 1.60 27.74648 0.25352 4 9 0 1 0 0 0.12 9(1) 1.50 27.74648 0.25352 4 9 0 1 0 0 0.12 10(2) 1.50 27.74648 0.25352 4 9 0 1 0 0 0.12 11(1) 1.90 27.74648 0.25352 4 9 0 1 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 7.99712 ( 99.964% of 8) Valence Lewis 19.74936 ( 98.747% of 20) ================== ============================ Total Lewis 27.74648 ( 99.095% of 28) ----------------------------------------------------- Valence non-Lewis 0.21235 ( 0.758% of 28) Rydberg non-Lewis 0.04117 ( 0.147% of 28) ================== ============================ Total non-Lewis 0.25352 ( 0.905% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98485) BD ( 1) C 1 - C 2 ( 51.75%) 0.7194* C 1 s( 39.43%)p 1.54( 60.54%)d 0.00( 0.03%) -0.0002 0.6276 -0.0205 -0.0026 0.7692 0.0265 0.1130 0.0165 0.0000 0.0000 0.0003 0.0000 0.0000 0.0145 -0.0092 ( 48.25%) 0.6946* C 2 s( 38.48%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0003 0.6199 -0.0240 -0.0002 -0.7725 -0.0374 -0.1286 0.0004 0.0000 0.0000 0.0069 0.0000 0.0000 0.0162 -0.0114 2. (1.92780) BD ( 2) C 1 - C 2 ( 53.56%) 0.7318* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0194 0.0000 0.0221 -0.0052 0.0000 0.0000 ( 46.44%) 0.6815* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0271 0.0000 -0.0280 -0.0048 0.0000 0.0000 3. (1.98555) BD ( 1) C 1 - C 5 ( 49.98%) 0.7070* C 1 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0002 0.5497 0.0009 0.0026 -0.3356 -0.0147 -0.7644 0.0029 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0148 -0.0141 ( 50.02%) 0.7072* C 5 s( 52.88%)p 0.89( 47.08%)d 0.00( 0.04%) 0.0000 0.7262 0.0388 0.0027 0.2785 -0.0109 0.6270 -0.0014 0.0000 0.0000 0.0119 0.0000 0.0000 -0.0115 -0.0092 4. (1.96849) BD ( 1) C 1 - H 7 ( 63.23%) 0.7952* C 1 s( 30.36%)p 2.29( 69.59%)d 0.00( 0.05%) -0.0005 0.5508 0.0168 0.0004 -0.5422 0.0061 0.6339 -0.0100 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0001 -0.0125 ( 36.77%) 0.6064* H 7 s(100.00%) 1.0000 0.0027 5. (1.98497) BD ( 1) C 2 - H 3 ( 61.45%) 0.7839* C 2 s( 30.61%)p 2.27( 69.33%)d 0.00( 0.06%) -0.0003 0.5532 0.0088 -0.0003 0.3145 0.0158 0.7708 -0.0092 0.0000 0.0000 0.0124 0.0000 0.0000 -0.0160 -0.0135 ( 38.55%) 0.6209* H 3 s(100.00%) 1.0000 0.0010 6. (1.98709) BD ( 1) C 2 - H 4 ( 61.64%) 0.7851* C 2 s( 30.93%)p 2.23( 69.01%)d 0.00( 0.06%) -0.0002 0.5561 0.0107 0.0005 0.5489 0.0137 -0.6232 0.0138 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0045 -0.0135 ( 38.36%) 0.6194* H 4 s(100.00%) 1.0000 0.0013 7. (1.99619) BD ( 1) C 5 - N 6 ( 42.54%) 0.6522* C 5 s( 47.18%)p 1.12( 52.80%)d 0.00( 0.03%) -0.0002 0.6853 -0.0463 -0.0052 -0.3182 -0.0251 -0.6505 -0.0548 0.0000 0.0000 0.0104 0.0000 0.0000 -0.0084 -0.0085 ( 57.46%) 0.7581* N 6 s( 45.59%)p 1.19( 54.06%)d 0.01( 0.35%) 0.0000 0.6738 -0.0435 0.0004 0.3007 0.0061 0.6708 0.0132 0.0000 0.0000 0.0387 0.0000 0.0000 -0.0333 -0.0297 8. (1.98742) BD ( 2) C 5 - N 6 ( 45.90%) 0.6775* C 5 s( 0.03%)p99.99( 99.91%)d 1.71( 0.06%) 0.0000 0.0180 0.0044 0.0019 0.9050 -0.0236 -0.4236 0.0074 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0192 0.0000 ( 54.10%) 0.7356* N 6 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.38%) 0.0000 0.0060 0.0006 -0.0001 0.9084 0.0122 -0.4131 -0.0065 0.0000 0.0000 0.0400 0.0000 0.0000 0.0471 -0.0004 9. (1.95607) BD ( 3) C 5 - N 6 ( 45.93%) 0.6777* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0147 0.0000 -0.0108 -0.0200 0.0000 0.0000 ( 54.07%) 0.7353* N 6 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0124 0.0000 0.0258 0.0554 0.0000 0.0000 10. (1.99893) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99937) CR ( 1) C 5 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 13. (1.99965) CR ( 1) N 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.97093) LP ( 1) N 6 s( 54.49%)p 0.83( 45.45%)d 0.00( 0.06%) -0.0007 0.7378 0.0218 -0.0003 -0.2829 0.0116 -0.6114 0.0247 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0138 0.0123 15. (0.00392) RY*( 1) C 1 s( 0.17%)p99.99( 90.14%)d56.72( 9.69%) 0.0000 0.0054 0.0405 0.0062 0.0181 0.0063 -0.0141 -0.9491 0.0000 0.0000 -0.3076 0.0000 0.0000 0.0479 -0.0060 16. (0.00145) RY*( 2) C 1 s( 7.06%)p12.82( 90.48%)d 0.35( 2.46%) 0.0000 0.0120 0.2623 -0.0405 0.0269 -0.9498 0.0177 -0.0411 0.0000 0.0000 0.1483 0.0000 0.0000 0.0351 -0.0368 17. (0.00086) RY*( 3) C 1 s( 0.00%)p 1.00( 59.17%)d 0.69( 40.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.7689 0.0000 -0.4478 -0.4558 0.0000 0.0000 18. (0.00067) RY*( 4) C 1 s( 79.69%)p 0.06( 5.10%)d 0.19( 15.21%) 0.0000 -0.0023 0.8874 -0.0974 0.0227 0.2066 -0.0101 0.0877 0.0000 0.0000 -0.1980 0.0000 0.0000 -0.3224 -0.0947 19. (0.00016) RY*( 5) C 1 s( 12.15%)p 0.32( 3.85%)d 6.92( 84.00%) 0.0000 -0.0018 0.3319 -0.1064 -0.0104 0.1869 -0.0095 -0.0583 0.0000 0.0000 0.3571 0.0000 0.0000 0.8429 -0.0444 20. (0.00004) RY*( 6) C 1 s( 21.11%)p 0.32( 6.74%)d 3.42( 72.15%) 21. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 25.36%)d 2.94( 74.64%) 22. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 15.52%)d 5.44( 84.48%) 23. (0.00001) RY*( 9) C 1 s( 78.48%)p 0.02( 1.76%)d 0.25( 19.77%) 24. (0.00001) RY*(10) C 1 s( 1.33%)p 1.56( 2.09%)d72.44( 96.58%) 25. (0.00365) RY*( 1) C 2 s( 0.36%)p99.99( 93.60%)d16.79( 6.04%) 0.0000 -0.0030 0.0595 0.0070 0.0000 -0.1677 0.0220 0.9526 0.0000 0.0000 -0.2319 0.0000 0.0000 0.0786 0.0216 26. (0.00126) RY*( 2) C 2 s( 17.92%)p 4.53( 81.15%)d 0.05( 0.93%) 0.0000 0.0068 0.4214 -0.0397 -0.0502 0.8926 -0.0053 0.1100 0.0000 0.0000 -0.0906 0.0000 0.0000 -0.0007 -0.0335 27. (0.00027) RY*( 3) C 2 s( 0.00%)p 1.00( 93.28%)d 0.07( 6.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.9656 0.0000 -0.1878 -0.1788 0.0000 0.0000 28. (0.00005) RY*( 4) C 2 s( 40.40%)p 0.32( 12.92%)d 1.16( 46.68%) 29. (0.00000) RY*( 5) C 2 s( 96.14%)p 0.01( 1.27%)d 0.03( 2.59%) 30. (0.00000) RY*( 6) C 2 s( 12.27%)p 0.25( 3.10%)d 6.90( 84.63%) 31. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 3.72%)d25.87( 96.28%) 32. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 3.08%)d31.45( 96.92%) 33. (0.00000) RY*( 9) C 2 s( 29.65%)p 0.23( 6.74%)d 2.15( 63.62%) 34. (0.00001) RY*(10) C 2 s( 3.24%)p 0.44( 1.41%)d29.39( 95.34%) 35. (0.00059) RY*( 1) H 3 s(100.00%) -0.0010 1.0000 36. (0.00063) RY*( 1) H 4 s(100.00%) -0.0013 1.0000 37. (0.01816) RY*( 1) C 5 s( 18.17%)p 4.47( 81.28%)d 0.03( 0.55%) 0.0000 0.0406 0.4197 -0.0626 -0.0260 0.3572 -0.0554 0.8255 0.0000 0.0000 0.0519 0.0000 0.0000 -0.0417 -0.0326 38. (0.00431) RY*( 2) C 5 s( 3.36%)p26.51( 89.01%)d 2.27( 7.63%) 0.0000 -0.0100 0.1802 0.0317 -0.0335 -0.8936 0.0009 0.3007 0.0000 0.0000 -0.2000 0.0000 0.0000 -0.1895 0.0203 39. (0.00096) RY*( 3) C 5 s( 0.00%)p 1.00( 19.56%)d 4.11( 80.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.4414 0.0000 0.4455 0.7784 0.0000 0.0000 40. (0.00047) RY*( 4) C 5 s( 80.47%)p 0.20( 15.79%)d 0.05( 3.74%) 0.0000 -0.0090 0.8290 0.3425 -0.0135 0.0119 -0.0341 -0.3955 0.0000 0.0000 0.0636 0.0000 0.0000 0.1128 0.1437 41. (0.00011) RY*( 5) C 5 s( 49.30%)p 0.11( 5.67%)d 0.91( 45.04%) 0.0000 0.0249 -0.2630 0.6505 0.0056 -0.0014 0.0019 0.2380 0.0000 0.0000 -0.2506 0.0000 0.0000 0.5382 0.3128 42. (0.00002) RY*( 6) C 5 s( 8.98%)p 0.58( 5.18%)d 9.56( 85.85%) 43. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 30.04%)d 2.33( 69.96%) 44. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 45. (0.00001) RY*( 9) C 5 s( 33.07%)p 0.10( 3.23%)d 1.93( 63.69%) 46. (0.00000) RY*(10) C 5 s( 6.57%)p 0.01( 0.05%)d14.21( 93.38%) 47. (0.00215) RY*( 1) N 6 s( 71.92%)p 0.38( 27.51%)d 0.01( 0.57%) 0.0000 0.0286 0.8473 0.0225 0.0152 -0.1941 0.0373 -0.4856 0.0000 0.0000 -0.0470 0.0000 0.0000 0.0436 0.0396 48. (0.00034) RY*( 2) N 6 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9936 0.0000 -0.0384 -0.1064 0.0000 0.0000 49. (0.00013) RY*( 3) N 6 s( 24.52%)p 2.14( 52.39%)d 0.94( 23.09%) 0.0000 -0.0256 0.4870 -0.0862 -0.0013 0.3712 0.0000 0.6214 0.0000 0.0000 0.3220 0.0000 0.0000 -0.2648 -0.2389 50. (0.00002) RY*( 4) N 6 s( 0.06%)p99.99( 95.21%)d78.24( 4.73%) 51. (0.00000) RY*( 5) N 6 s( 99.24%)p 0.01( 0.55%)d 0.00( 0.22%) 52. (0.00000) RY*( 6) N 6 s( 2.28%)p 5.55( 12.63%)d37.40( 85.10%) 53. (0.00000) RY*( 7) N 6 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 54. (0.00000) RY*( 8) N 6 s( 0.00%)p 1.00( 1.44%)d68.31( 98.56%) 55. (0.00000) RY*( 9) N 6 s( 1.12%)p 6.34( 7.09%)d82.15( 91.79%) 56. (0.00000) RY*(10) N 6 s( 0.78%)p 7.01( 5.50%)d99.99( 93.71%) 57. (0.00091) RY*( 1) H 7 s(100.00%) -0.0027 1.0000 58. (0.00959) BD*( 1) C 1 - C 2 ( 48.25%) 0.6946* C 1 s( 39.43%)p 1.54( 60.54%)d 0.00( 0.03%) 0.0002 -0.6276 0.0205 0.0026 -0.7692 -0.0265 -0.1130 -0.0165 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0145 0.0092 ( 51.75%) -0.7194* C 2 s( 38.48%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0003 -0.6199 0.0240 0.0002 0.7725 0.0374 0.1286 -0.0004 0.0000 0.0000 -0.0069 0.0000 0.0000 -0.0162 0.0114 59. (0.04280) BD*( 2) C 1 - C 2 ( 46.44%) 0.6815* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0194 0.0000 -0.0221 0.0052 0.0000 0.0000 ( 53.56%) -0.7318* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0271 0.0000 0.0280 0.0048 0.0000 0.0000 60. (0.02705) BD*( 1) C 1 - C 5 ( 50.02%) 0.7072* C 1 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0002 0.5497 0.0009 0.0026 -0.3356 -0.0147 -0.7644 0.0029 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0148 -0.0141 ( 49.98%) -0.7070* C 5 s( 52.88%)p 0.89( 47.08%)d 0.00( 0.04%) 0.0000 0.7262 0.0388 0.0027 0.2785 -0.0109 0.6270 -0.0014 0.0000 0.0000 0.0119 0.0000 0.0000 -0.0115 -0.0092 61. (0.01808) BD*( 1) C 1 - H 7 ( 36.77%) 0.6064* C 1 s( 30.36%)p 2.29( 69.59%)d 0.00( 0.05%) 0.0005 -0.5508 -0.0168 -0.0004 0.5422 -0.0061 -0.6339 0.0100 0.0000 0.0000 0.0180 0.0000 0.0000 0.0001 0.0125 ( 63.23%) -0.7952* H 7 s(100.00%) -1.0000 -0.0027 62. (0.00635) BD*( 1) C 2 - H 3 ( 38.55%) 0.6209* C 2 s( 30.61%)p 2.27( 69.33%)d 0.00( 0.06%) 0.0003 -0.5532 -0.0088 0.0003 -0.3145 -0.0158 -0.7708 0.0092 0.0000 0.0000 -0.0124 0.0000 0.0000 0.0160 0.0135 ( 61.45%) -0.7839* H 3 s(100.00%) -1.0000 -0.0010 63. (0.00761) BD*( 1) C 2 - H 4 ( 38.36%) 0.6194* C 2 s( 30.93%)p 2.23( 69.01%)d 0.00( 0.06%) 0.0002 -0.5561 -0.0107 -0.0005 -0.5489 -0.0137 0.6232 -0.0138 0.0000 0.0000 0.0198 0.0000 0.0000 0.0045 0.0135 ( 61.64%) -0.7851* H 4 s(100.00%) -1.0000 -0.0013 64. (0.00908) BD*( 1) C 5 - N 6 ( 57.46%) 0.7581* C 5 s( 47.18%)p 1.12( 52.80%)d 0.00( 0.03%) -0.0002 0.6853 -0.0463 -0.0052 -0.3182 -0.0251 -0.6505 -0.0548 0.0000 0.0000 0.0104 0.0000 0.0000 -0.0084 -0.0085 ( 42.54%) -0.6522* N 6 s( 45.59%)p 1.19( 54.06%)d 0.01( 0.35%) 0.0000 0.6738 -0.0435 0.0004 0.3007 0.0061 0.6708 0.0132 0.0000 0.0000 0.0387 0.0000 0.0000 -0.0333 -0.0297 65. (0.02088) BD*( 2) C 5 - N 6 ( 54.10%) 0.7356* C 5 s( 0.03%)p99.99( 99.91%)d 1.71( 0.06%) 0.0000 0.0180 0.0044 0.0019 0.9050 -0.0236 -0.4236 0.0074 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0192 0.0000 ( 45.90%) -0.6775* N 6 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.38%) 0.0000 0.0060 0.0006 -0.0001 0.9084 0.0122 -0.4131 -0.0065 0.0000 0.0000 0.0400 0.0000 0.0000 0.0471 -0.0004 66. (0.07090) BD*( 3) C 5 - N 6 ( 54.07%) 0.7353* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0147 0.0000 -0.0108 -0.0200 0.0000 0.0000 ( 45.93%) -0.6777* N 6 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0124 0.0000 0.0258 0.0554 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 90.0 9.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - H 3 90.0 68.4 90.0 66.6 1.8 -- -- -- 6. BD ( 1) C 2 - H 4 90.0 310.9 90.0 312.7 1.8 -- -- -- 8. BD ( 2) C 5 - N 6 90.0 244.9 90.0 334.7 89.8 90.0 335.5 89.4 9. BD ( 3) C 5 - N 6 90.0 244.9 0.0 0.0 90.0 0.0 0.0 90.0 14. LP ( 1) N 6 -- -- 90.0 245.2 -- -- -- -- 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 / 37. RY*( 1) C 5 0.62 1.44 0.027 1. BD ( 1) C 1 - C 2 / 38. RY*( 2) C 5 1.82 1.54 0.047 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - C 5 2.52 1.27 0.051 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - H 7 1.80 1.22 0.042 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - H 3 0.76 1.23 0.027 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 2 - H 4 0.74 1.23 0.027 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 5 - N 6 4.26 1.66 0.075 1. BD ( 1) C 1 - C 2 / 65. BD*( 2) C 5 - N 6 1.15 0.87 0.028 2. BD ( 2) C 1 - C 2 / 39. RY*( 3) C 5 0.74 2.31 0.038 2. BD ( 2) C 1 - C 2 / 66. BD*( 3) C 5 - N 6 18.53 0.40 0.077 3. BD ( 1) C 1 - C 5 / 25. RY*( 1) C 2 1.80 1.78 0.051 3. BD ( 1) C 1 - C 5 / 47. RY*( 1) N 6 2.74 2.42 0.073 3. BD ( 1) C 1 - C 5 / 58. BD*( 1) C 1 - C 2 2.10 1.36 0.048 3. BD ( 1) C 1 - C 5 / 62. BD*( 1) C 2 - H 3 2.29 1.19 0.047 3. BD ( 1) C 1 - C 5 / 64. BD*( 1) C 5 - N 6 5.50 1.62 0.084 4. BD ( 1) C 1 - H 7 / 25. RY*( 1) C 2 1.05 1.60 0.037 4. BD ( 1) C 1 - H 7 / 38. RY*( 2) C 5 1.21 1.32 0.036 4. BD ( 1) C 1 - H 7 / 58. BD*( 1) C 1 - C 2 1.51 1.18 0.038 4. BD ( 1) C 1 - H 7 / 63. BD*( 1) C 2 - H 4 3.91 1.01 0.056 4. BD ( 1) C 1 - H 7 / 64. BD*( 1) C 5 - N 6 3.57 1.44 0.064 4. BD ( 1) C 1 - H 7 / 65. BD*( 2) C 5 - N 6 4.91 0.65 0.051 5. BD ( 1) C 2 - H 3 / 15. RY*( 1) C 1 1.27 1.61 0.041 5. BD ( 1) C 2 - H 3 / 16. RY*( 2) C 1 0.93 1.38 0.032 5. BD ( 1) C 2 - H 3 / 58. BD*( 1) C 1 - C 2 0.97 1.18 0.030 5. BD ( 1) C 2 - H 3 / 60. BD*( 1) C 1 - C 5 5.81 1.05 0.070 6. BD ( 1) C 2 - H 4 / 15. RY*( 1) C 1 1.49 1.62 0.044 6. BD ( 1) C 2 - H 4 / 58. BD*( 1) C 1 - C 2 0.93 1.18 0.030 6. BD ( 1) C 2 - H 4 / 61. BD*( 1) C 1 - H 7 4.66 1.00 0.061 7. BD ( 1) C 5 - N 6 / 18. RY*( 4) C 1 0.64 2.54 0.036 7. BD ( 1) C 5 - N 6 / 37. RY*( 1) C 5 1.12 1.71 0.039 7. BD ( 1) C 5 - N 6 / 60. BD*( 1) C 1 - C 5 5.44 1.54 0.082 8. BD ( 2) C 5 - N 6 / 58. BD*( 1) C 1 - C 2 2.58 0.96 0.045 8. BD ( 2) C 5 - N 6 / 61. BD*( 1) C 1 - H 7 2.92 0.79 0.043 9. BD ( 3) C 5 - N 6 / 17. RY*( 3) C 1 0.93 1.46 0.033 9. BD ( 3) C 5 - N 6 / 59. BD*( 2) C 1 - C 2 9.70 0.35 0.052 10. CR ( 1) C 1 / 26. RY*( 2) C 2 2.78 10.75 0.154 10. CR ( 1) C 1 / 37. RY*( 1) C 5 1.28 10.77 0.105 10. CR ( 1) C 1 / 57. RY*( 1) H 7 0.51 10.66 0.066 10. CR ( 1) C 1 / 58. BD*( 1) C 1 - C 2 0.94 10.73 0.090 10. CR ( 1) C 1 / 62. BD*( 1) C 2 - H 3 0.57 10.56 0.069 10. CR ( 1) C 1 / 63. BD*( 1) C 2 - H 4 0.67 10.56 0.075 10. CR ( 1) C 1 / 64. BD*( 1) C 5 - N 6 3.83 10.99 0.183 11. CR ( 1) C 2 / 16. RY*( 2) C 1 2.83 10.92 0.157 11. CR ( 1) C 2 / 35. RY*( 1) H 3 0.51 10.67 0.066 11. CR ( 1) C 2 / 36. RY*( 1) H 4 0.53 10.67 0.067 11. CR ( 1) C 2 / 58. BD*( 1) C 1 - C 2 0.79 10.72 0.082 11. CR ( 1) C 2 / 60. BD*( 1) C 1 - C 5 1.07 10.59 0.096 11. CR ( 1) C 2 / 61. BD*( 1) C 1 - H 7 0.85 10.54 0.085 12. CR ( 1) C 5 / 15. RY*( 1) C 1 0.89 11.16 0.089 12. CR ( 1) C 5 / 47. RY*( 1) N 6 0.99 11.78 0.096 12. CR ( 1) C 5 / 49. RY*( 3) N 6 0.71 11.48 0.080 12. CR ( 1) C 5 / 58. BD*( 1) C 1 - C 2 0.65 10.72 0.074 12. CR ( 1) C 5 / 64. BD*( 1) C 5 - N 6 0.62 10.98 0.074 13. CR ( 1) N 6 / 37. RY*( 1) C 5 6.49 14.75 0.277 13. CR ( 1) N 6 / 60. BD*( 1) C 1 - C 5 4.42 14.58 0.228 14. LP ( 1) N 6 / 37. RY*( 1) C 5 16.57 1.19 0.125 14. LP ( 1) N 6 / 41. RY*( 5) C 5 0.69 4.39 0.050 14. LP ( 1) N 6 / 60. BD*( 1) C 1 - C 5 11.92 1.01 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H3N) 1. BD ( 1) C 1 - C 2 1.98485 -0.77619 64(v),60(g),38(v),61(g) 65(v),62(g),63(g),37(v) 2. BD ( 2) C 1 - C 2 1.92780 -0.30505 66(v),39(v) 3. BD ( 1) C 1 - C 5 1.98555 -0.74213 64(g),47(v),62(v),58(g) 25(v) 4. BD ( 1) C 1 - H 7 1.96849 -0.55615 65(v),63(v),64(v),58(g) 38(v),25(v) 5. BD ( 1) C 2 - H 3 1.98497 -0.55591 60(v),15(v),58(g),16(v) 6. BD ( 1) C 2 - H 4 1.98709 -0.55640 61(v),15(v),58(g) 7. BD ( 1) C 5 - N 6 1.99619 -1.04371 60(g),37(g),18(v) 8. BD ( 2) C 5 - N 6 1.98742 -0.34051 61(v),58(v) 9. BD ( 3) C 5 - N 6 1.95607 -0.33877 59(v),17(v) 10. CR ( 1) C 1 1.99893 -10.10658 64(v),26(v),37(v),58(g) 63(v),62(v),57(v) 11. CR ( 1) C 2 1.99917 -10.09504 16(v),60(v),61(v),58(g) 36(v),35(v) 12. CR ( 1) C 5 1.99937 -10.10115 47(v),15(v),49(v),58(v) 64(g) 13. CR ( 1) N 6 1.99965 -14.08406 37(v),60(v) 14. LP ( 1) N 6 1.97093 -0.51885 37(v),60(v),41(v) 15. RY*( 1) C 1 0.00392 1.05906 16. RY*( 2) C 1 0.00145 0.82796 17. RY*( 3) C 1 0.00086 1.11825 18. RY*( 4) C 1 0.00067 1.50028 19. RY*( 5) C 1 0.00016 2.25086 20. RY*( 6) C 1 0.00004 2.56227 21. RY*( 7) C 1 0.00000 1.52282 22. RY*( 8) C 1 0.00000 1.63154 23. RY*( 9) C 1 0.00001 3.24354 24. RY*( 10) C 1 0.00001 2.09713 25. RY*( 1) C 2 0.00365 1.04265 26. RY*( 2) C 2 0.00126 0.64331 27. RY*( 3) C 2 0.00027 0.61869 28. RY*( 4) C 2 0.00005 1.38611 29. RY*( 5) C 2 0.00000 3.98349 30. RY*( 6) C 2 0.00000 1.96700 31. RY*( 7) C 2 0.00000 1.83696 32. RY*( 8) C 2 0.00000 1.61428 33. RY*( 9) C 2 0.00000 1.78954 34. RY*( 10) C 2 0.00001 2.15977 35. RY*( 1) H 3 0.00059 0.57027 36. RY*( 1) H 4 0.00063 0.57577 37. RY*( 1) C 5 0.01816 0.66643 38. RY*( 2) C 5 0.00431 0.76726 39. RY*( 3) C 5 0.00096 2.00975 40. RY*( 4) C 5 0.00047 0.96966 41. RY*( 5) C 5 0.00011 3.87140 42. RY*( 6) C 5 0.00002 2.55181 43. RY*( 7) C 5 0.00000 1.47801 44. RY*( 8) C 5 0.00000 1.22398 45. RY*( 9) C 5 0.00001 2.64168 46. RY*( 10) C 5 0.00000 1.86849 47. RY*( 1) N 6 0.00215 1.68104 48. RY*( 2) N 6 0.00034 0.82252 49. RY*( 3) N 6 0.00013 1.38254 50. RY*( 4) N 6 0.00002 0.90372 51. RY*( 5) N 6 0.00000 3.97296 52. RY*( 6) N 6 0.00000 1.93588 53. RY*( 7) N 6 0.00000 1.75845 54. RY*( 8) N 6 0.00000 1.80689 55. RY*( 9) N 6 0.00000 1.95435 56. RY*( 10) N 6 0.00000 1.78931 57. RY*( 1) H 7 0.00091 0.55655 58. BD*( 1) C 1 - C 2 0.00959 0.62185 59. BD*( 2) C 1 - C 2 0.04280 0.01006 60. BD*( 1) C 1 - C 5 0.02705 0.49561 61. BD*( 1) C 1 - H 7 0.01808 0.44782 62. BD*( 1) C 2 - H 3 0.00635 0.45085 63. BD*( 1) C 2 - H 4 0.00761 0.45115 64. BD*( 1) C 5 - N 6 0.00908 0.88200 65. BD*( 2) C 5 - N 6 0.02088 0.09795 66. BD*( 3) C 5 - N 6 0.07090 0.09713 ------------------------------- Total Lewis 27.74648 ( 99.0946%) Valence non-Lewis 0.21235 ( 0.7584%) Rydberg non-Lewis 0.04117 ( 0.1470%) ------------------------------- Total unit 1 28.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H3N1\SBLOCK\10-Jan-2018\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C3H3 N\\0,1\C\C,1,1.338787741\H,2,1.085241206,1,120.7105872\H,2,1.085534327 ,1,121.8386578,3,180.,0\C,1,1.431259244,2,122.9490535,3,180.,0\N,5,1.1 63527477,2,153.7543626,1,180.,0\H,1,1.087544507,2,121.1842053,3,0.,0\\ Version=EM64L-G09RevD.01\State=1-A'\HF=-170.8315524\RMSD=6.849e-09\Dip ole=1.1818692,0.,0.968228\Quadrupole=-0.3807324,-0.2661788,0.6469112,0 .,-2.2930771,0.\PG=CS [SG(C3H3N1)]\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 14:12:41 2018.