Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/121602/Gau-27615.inp -scrdir=/tmp/webmo-5066/121602/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Feb-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- #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=1/1,7; 99/5=1,9=1/99; ------------------------ CH5ON2(+1) OH protonated ------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 Variables: B1 1.32937 B2 1.01239 B3 1.01323 B4 1.32243 B5 1.01402 B6 1.01171 B7 1.31422 B8 0.97357 A1 122.00877 A2 121.63195 A3 122.81634 A4 118.98206 A5 122.86647 A6 122.44811 A7 114.74773 D1 -178.19907 D2 177.05622 D3 178.63161 D4 -2.32397 D5 -2.94224 D6 -3.40153 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.329374 3 1 0 0.858470 0.000000 1.865989 4 1 0 -0.862272 -0.027112 1.860773 5 7 0 -1.109922 -0.057077 -0.716690 6 1 0 -1.043428 -0.032446 -1.728225 7 1 0 -2.028508 -0.138817 -0.300667 8 8 0 1.107578 0.056926 -0.705125 9 1 0 1.921286 0.151277 -0.178988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329374 0.000000 3 H 2.053992 1.012387 0.000000 4 H 2.051030 1.013229 1.720964 0.000000 5 N 1.322433 2.328425 3.247777 2.589506 0.000000 6 H 2.019048 3.230899 4.066527 3.593571 1.014017 7 H 2.055363 2.605984 3.612245 2.458538 1.011710 8 O 1.314218 2.317144 2.583780 3.235924 2.220458 9 H 1.935526 2.447321 2.309630 3.455523 3.085572 6 7 8 9 6 H 0.000000 7 H 1.737705 0.000000 8 O 2.383599 3.168112 0.000000 9 H 3.350137 3.962301 0.973573 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 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 -0.003109 0.004409 -0.000386 2 7 0 1.096551 -0.742563 0.003629 3 1 0 2.022206 -0.335102 -0.041811 4 1 0 1.051457 -1.754553 0.025432 5 7 0 -1.220451 -0.512219 0.001304 6 1 0 -2.019181 0.112234 0.019197 7 1 0 -1.394134 -1.508457 -0.028701 8 8 0 0.036786 1.318008 -0.006392 9 1 0 0.931325 1.698827 0.044799 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954529 10.0652618 5.1860693 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 0.4173511460D+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 **** 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 0.4173511460D+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 **** 6 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 **** 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 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 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 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7897721377 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607960605 A.U. after 12 cycles Convg = 0.4038D-08 -V/T = 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.42973 -14.60140 -14.59186 -10.58511 -1.33943 Alpha occ. eigenvalues -- -1.18781 -1.13037 -0.89574 -0.83595 -0.79811 Alpha occ. eigenvalues -- -0.73515 -0.72101 -0.68426 -0.62645 -0.54518 Alpha occ. eigenvalues -- -0.50288 Alpha virt. eigenvalues -- -0.19410 -0.15916 -0.10704 -0.10006 -0.08646 Alpha virt. eigenvalues -- -0.04003 0.02131 0.11311 0.19448 0.32836 Alpha virt. eigenvalues -- 0.33263 0.34079 0.35575 0.43803 0.48060 Alpha virt. eigenvalues -- 0.49501 0.52878 0.56641 0.64716 0.65676 Alpha virt. eigenvalues -- 0.66910 0.69839 0.73442 0.75153 0.88587 Alpha virt. eigenvalues -- 0.96620 1.03388 1.07375 1.10400 1.14361 Alpha virt. eigenvalues -- 1.26210 1.41071 1.42424 1.48765 1.50413 Alpha virt. eigenvalues -- 1.55355 1.62089 1.80103 1.83000 1.91479 Alpha virt. eigenvalues -- 2.05374 2.08216 2.21285 2.25227 2.29243 Alpha virt. eigenvalues -- 2.34138 2.36445 2.51448 2.78546 2.84346 Alpha virt. eigenvalues -- 3.55005 3.61602 3.77029 4.02549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.42973 -14.60140 -14.59186 -10.58511 -1.33943 1 1 C 1S 0.00000 0.00005 0.00005 0.99281 -0.11061 2 2S 0.00042 0.00030 0.00030 0.04759 0.22537 3 2PX -0.00005 0.00023 -0.00025 0.00004 0.00753 4 2PY 0.00032 -0.00016 -0.00011 0.00057 0.10845 5 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00015 6 3S -0.00151 -0.00063 -0.00070 -0.00744 0.02089 7 3PX 0.00148 0.00016 -0.00006 0.00024 0.01323 8 3PY -0.00367 -0.00010 -0.00006 0.00323 -0.02948 9 3PZ 0.00003 -0.00001 0.00000 -0.00002 0.00021 10 4XX 0.00006 0.00000 -0.00004 -0.00877 -0.01030 11 4YY -0.00014 0.00002 0.00004 -0.00855 0.01685 12 4ZZ -0.00004 -0.00001 -0.00001 -0.00976 -0.01952 13 4XY -0.00007 0.00005 -0.00005 -0.00007 0.00287 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 16 2 N 1S 0.00005 0.99259 0.00036 -0.00025 -0.04120 17 2S 0.00025 0.03495 0.00002 -0.00028 0.08632 18 2PX -0.00002 -0.00019 0.00003 0.00030 -0.02845 19 2PY -0.00005 0.00014 -0.00001 -0.00015 0.02967 20 2PZ 0.00000 -0.00003 0.00000 0.00000 -0.00045 21 3S -0.00225 0.00433 0.00021 0.00260 0.06111 22 3PX 0.00110 0.00020 0.00003 -0.00104 -0.00487 23 3PY 0.00004 -0.00015 0.00019 -0.00045 0.01805 24 3PZ -0.00001 0.00001 0.00000 0.00002 -0.00021 25 4XX 0.00005 -0.00840 -0.00010 -0.00039 0.00455 26 4YY -0.00002 -0.00840 0.00001 -0.00036 0.00477 27 4ZZ 0.00013 -0.00846 -0.00002 -0.00011 -0.00393 28 4XY 0.00008 0.00000 -0.00001 0.00019 -0.00437 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 31 3 H 1S -0.00009 0.00033 -0.00001 0.00010 0.01673 32 2S -0.00008 -0.00064 -0.00006 0.00036 -0.00023 33 4 H 1S 0.00019 0.00033 0.00001 -0.00017 0.01520 34 2S -0.00004 -0.00065 0.00008 -0.00001 -0.00007 35 5 N 1S -0.00001 -0.00037 0.99259 -0.00026 -0.04128 36 2S 0.00003 -0.00001 0.03495 -0.00030 0.08417 37 2PX 0.00004 -0.00003 0.00027 -0.00030 0.03484 38 2PY -0.00006 -0.00001 0.00006 -0.00008 0.02417 39 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00015 40 3S 0.00055 0.00025 0.00446 0.00256 0.08138 41 3PX -0.00048 0.00000 -0.00019 0.00099 0.01360 42 3PY 0.00092 0.00021 -0.00004 -0.00066 0.02157 43 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00008 44 4XX -0.00009 -0.00009 -0.00839 -0.00038 0.00519 45 4YY -0.00014 0.00001 -0.00841 -0.00031 0.00302 46 4ZZ 0.00000 -0.00001 -0.00848 -0.00012 -0.00439 47 4XY -0.00006 0.00004 0.00001 -0.00014 0.00443 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 50 6 H 1S -0.00010 -0.00001 0.00033 0.00011 0.01631 51 2S -0.00045 -0.00007 -0.00065 0.00042 -0.00268 52 7 H 1S 0.00016 0.00001 0.00033 -0.00017 0.01438 53 2S 0.00005 0.00008 -0.00064 -0.00002 0.00079 54 8 O 1S 0.99267 -0.00001 -0.00002 -0.00001 -0.18572 55 2S 0.02569 -0.00001 -0.00006 0.00050 0.40894 56 2PX 0.00091 0.00000 0.00001 0.00002 0.06765 57 2PY -0.00065 0.00002 0.00004 0.00006 -0.10058 58 2PZ 0.00005 0.00000 0.00000 0.00000 0.00458 59 3S 0.01415 0.00020 0.00037 -0.00276 0.40250 60 3PX -0.00052 -0.00013 0.00010 -0.00005 0.03310 61 3PY -0.00117 -0.00005 -0.00006 0.00177 -0.05320 62 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00237 63 4XX -0.00834 -0.00003 -0.00007 0.00030 0.00893 64 4YY -0.00817 -0.00006 -0.00009 -0.00045 0.01087 65 4ZZ -0.00825 -0.00001 -0.00007 0.00048 -0.01150 66 4XY 0.00003 0.00007 -0.00006 -0.00008 0.00463 67 4XZ -0.00001 0.00000 0.00000 0.00000 0.00128 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 69 9 H 1S 0.00047 0.00001 -0.00002 0.00013 0.09774 70 2S -0.00102 0.00004 -0.00003 0.00006 -0.00787 6 7 8 9 10 O O O O O Eigenvalues -- -1.18781 -1.13037 -0.89574 -0.83595 -0.79811 1 1 C 1S -0.08874 0.00727 -0.12385 0.03983 -0.00968 2 2S 0.19295 -0.01698 0.29095 -0.09436 0.02237 3 2PX -0.01134 0.23305 -0.02593 -0.13898 0.28455 4 2PY -0.17771 -0.02064 0.06960 0.27206 0.11045 5 2PZ 0.00030 0.00014 -0.00157 -0.00427 -0.00469 6 3S 0.01738 -0.01020 0.18167 -0.03891 0.01057 7 3PX -0.00321 -0.02821 -0.00768 -0.02627 0.06667 8 3PY 0.02020 0.00925 -0.01010 0.04384 0.03719 9 3PZ 0.00001 0.00002 -0.00027 -0.00082 -0.00105 10 4XX 0.01697 -0.00351 -0.00867 0.00053 0.00636 11 4YY -0.01758 0.00316 -0.00035 0.00841 -0.00558 12 4ZZ -0.01182 0.00106 -0.01612 0.00321 -0.00157 13 4XY -0.00520 -0.01836 -0.00902 -0.00656 -0.00337 14 4XZ 0.00001 0.00002 0.00000 -0.00033 -0.00011 15 4YZ -0.00005 0.00002 -0.00054 -0.00032 0.00002 16 2 N 1S -0.13039 -0.14369 0.03908 -0.03574 0.00882 17 2S 0.26976 0.29995 -0.08372 0.07879 -0.01907 18 2PX -0.05597 -0.00127 -0.14475 0.32017 0.02480 19 2PY 0.01384 0.02354 0.10552 -0.10326 0.37397 20 2PZ -0.00132 -0.00197 0.00089 -0.00547 -0.00997 21 3S 0.28494 0.33141 -0.11731 0.12070 -0.03766 22 3PX -0.03286 -0.00188 -0.04872 0.14464 0.02584 23 3PY 0.00255 0.02063 0.04309 -0.03972 0.19035 24 3PZ -0.00074 -0.00107 0.00027 -0.00304 -0.00522 25 4XX 0.00932 0.00352 -0.00044 0.00053 0.00271 26 4YY 0.00462 0.00890 -0.00462 0.00850 -0.00908 27 4ZZ -0.01337 -0.01405 0.00369 -0.00234 0.00077 28 4XY 0.00013 0.00272 -0.00965 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0.65026 0.04965 0.07856 -0.04591 0.03928 68 4YZ -0.00273 0.01971 0.00617 0.57586 0.06599 69 9 H 1S -0.25481 -0.10047 -0.22182 0.02379 -0.23960 70 2S 0.05597 -0.04552 -0.08895 0.01298 -0.11024 56 57 58 59 60 V V V V V Eigenvalues -- 1.91479 2.05374 2.08216 2.21285 2.25227 1 1 C 1S 0.00403 -0.00303 0.04495 0.03803 -0.00654 2 2S 0.07629 -0.11232 0.47530 0.15505 -0.00778 3 2PX 0.13573 -0.16088 -0.09733 0.14372 -0.02745 4 2PY -0.00079 0.05692 -0.30046 -0.15027 0.02416 5 2PZ 0.00208 0.01590 0.00101 -0.00099 0.00882 6 3S -0.22099 -0.15073 -0.41894 0.10645 -0.05306 7 3PX 1.34185 2.83050 0.70841 -1.00958 0.14512 8 3PY 0.38008 -0.50196 1.01833 -1.08829 0.34661 9 3PZ -0.00507 -0.00536 0.00267 -0.02731 0.01749 10 4XX 0.05294 -0.00353 0.05184 0.07957 -0.01532 11 4YY -0.07262 0.00347 -0.20690 -0.06672 0.00550 12 4ZZ 0.01924 -0.04564 0.45372 0.33521 -0.05729 13 4XY 0.22021 0.23828 0.02976 -0.18420 0.03771 14 4XZ -0.00437 0.01113 -0.05796 0.28656 0.81805 15 4YZ -0.00051 0.05701 0.02490 -0.07388 0.50222 16 2 N 1S -0.01185 0.02585 -0.00934 0.00292 -0.00243 17 2S -0.12563 0.54772 0.02709 0.07779 -0.04535 18 2PX 0.00561 -0.11349 -0.04519 0.01966 -0.00342 19 2PY -0.00281 0.08200 0.02981 0.00329 -0.00340 20 2PZ -0.00027 0.00203 0.00279 -0.01833 -0.02497 21 3S -0.02596 -2.49682 0.23797 -0.01526 0.14581 22 3PX 0.04035 -0.09068 -0.06289 0.44696 -0.10750 23 3PY -0.96179 -1.21316 -0.82936 0.09036 -0.01509 24 3PZ 0.01344 0.03906 0.02581 -0.05495 -0.09359 25 4XX -0.06040 -0.45532 -0.28094 -0.19160 0.05319 26 4YY 0.63709 0.18771 0.45620 0.10067 -0.01261 27 4ZZ -0.53672 0.30718 -0.18412 0.05712 -0.03229 28 4XY 0.36372 -0.50549 0.37030 0.33454 -0.03840 29 4XZ -0.01330 0.04630 -0.03873 0.14218 0.14672 30 4YZ -0.03484 0.01794 0.01184 -0.13444 -0.30770 31 3 H 1S -0.11588 0.89608 0.03412 -0.13687 -0.00570 32 2S 0.03303 0.09168 0.04579 -0.05736 0.00697 33 4 H 1S -0.79179 -0.21037 -0.58786 -0.06368 -0.01283 34 2S -0.18524 -0.15105 -0.14003 0.02020 -0.00632 35 5 N 1S 0.00252 -0.02133 -0.02369 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38 2PY 0.83274 39 2PZ 0.97485 40 3S 0.84244 41 3PX 0.34635 42 3PY 0.43221 43 3PZ 0.69340 44 4XX 0.01287 45 4YY 0.02400 46 4ZZ -0.02569 47 4XY 0.00781 48 4XZ 0.00339 49 4YZ 0.00066 50 6 H 1S 0.47968 51 2S 0.09624 52 7 H 1S 0.48659 53 2S 0.10740 54 8 O 1S 1.99220 55 2S 0.90522 56 2PX 0.98208 57 2PY 0.87338 58 2PZ 1.09702 59 3S 0.96435 60 3PX 0.54815 61 3PY 0.42917 62 3PZ 0.69073 63 4XX 0.01946 64 4YY 0.01194 65 4ZZ -0.01144 66 4XY 0.00546 67 4XZ 0.00149 68 4YZ 0.00547 69 9 H 1S 0.45214 70 2S 0.07567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018566 0.395506 -0.016864 -0.011549 0.423502 -0.012980 2 N 0.395506 6.863702 0.315419 0.310097 -0.092379 0.003368 3 H -0.016864 0.315419 0.305471 -0.014463 0.003128 -0.000087 4 H -0.011549 0.310097 -0.014463 0.303687 -0.001215 -0.000067 5 N 0.423502 -0.092379 0.003128 -0.001215 6.815713 0.309069 6 H -0.012980 0.003368 -0.000087 -0.000067 0.309069 0.289194 7 H -0.018993 -0.002177 -0.000020 0.001751 0.318017 -0.013379 8 O 0.417774 -0.067455 -0.001368 0.002059 -0.080818 0.000892 9 H -0.013172 -0.005210 0.003015 0.000040 0.005347 -0.000097 7 8 9 1 C -0.018993 0.417774 -0.013172 2 N -0.002177 -0.067455 -0.005210 3 H -0.000020 -0.001368 0.003015 4 H 0.001751 0.002059 0.000040 5 N 0.318017 -0.080818 0.005347 6 H -0.013379 0.000892 -0.000097 7 H 0.306698 0.002219 -0.000127 8 O 0.002219 7.993195 0.248194 9 H -0.000127 0.248194 0.289818 Mulliken atomic charges: 1 1 C 0.818209 2 N -0.720871 3 H 0.405771 4 H 0.409658 5 N -0.700365 6 H 0.424087 7 H 0.406011 8 O -0.514693 9 H 0.472193 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.818209 2 N 0.094558 5 N 0.129733 8 O -0.042500 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 243.7100 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4235 Y= -1.7642 Z= 0.0358 Tot= 2.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1254 YY= -12.4585 ZZ= -24.2971 XY= 2.9113 XZ= -0.0353 YZ= 0.2306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8350 YY= 2.5018 ZZ= -9.3368 XY= 2.9113 XZ= -0.0353 YZ= 0.2306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7989 YYY= -6.1846 ZZZ= -0.0156 XYY= 6.0905 XXY= -1.0869 XXZ= -0.2060 XZZ= 0.3310 YZZ= 1.6426 YYZ= 0.3497 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7860 YYYY= -78.9067 ZZZZ= -20.0397 XXXY= 1.8621 XXXZ= -0.8486 YYYX= 11.9260 YYYZ= 0.5854 ZZZX= -0.0360 ZZZY= 0.1254 XXYY= -24.6147 XXZZ= -28.6182 YYZZ= -24.4585 XXYZ= 0.4366 YYXZ= 0.6602 ZZXY= 0.7666 N-N= 1.327897721377D+02 E-N=-7.847547976273D+02 KE= 2.234876019203D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.429732 29.024687 2 O -14.601395 21.954351 3 O -14.591861 21.954106 4 O -10.585106 15.885609 5 O -1.339426 2.462544 6 O -1.187810 2.126068 7 O -1.130368 2.010430 8 O -0.895741 1.938688 9 O -0.835954 1.637979 10 O -0.798110 1.576492 11 O -0.735152 1.727757 12 O -0.721006 1.568533 13 O -0.684262 1.558145 14 O -0.626447 2.405295 15 O -0.545184 2.148182 16 O -0.502885 1.764935 17 V -0.194104 2.148893 18 V -0.159159 1.222102 19 V -0.107038 1.302251 20 V -0.100063 1.265258 21 V -0.086462 1.313558 22 V -0.040029 1.222299 23 V 0.021312 2.533550 24 V 0.113112 1.962264 25 V 0.194481 2.365457 26 V 0.328360 2.052391 27 V 0.332631 2.201462 28 V 0.340794 1.994353 29 V 0.355752 1.985631 30 V 0.438026 2.452452 31 V 0.480604 1.901105 32 V 0.495010 2.680658 33 V 0.528778 2.639431 34 V 0.566407 2.677322 35 V 0.647155 3.044184 36 V 0.656758 3.044256 37 V 0.669096 3.154475 38 V 0.698391 2.917304 39 V 0.734420 3.346105 40 V 0.751526 3.084303 41 V 0.885867 2.596551 42 V 0.966199 2.700409 43 V 1.033878 2.666521 44 V 1.073751 2.557855 45 V 1.104002 2.536848 46 V 1.143614 2.775657 47 V 1.262104 2.532932 48 V 1.410709 2.827541 49 V 1.424236 2.847185 50 V 1.487651 2.845980 51 V 1.504127 2.894632 52 V 1.553546 3.335328 53 V 1.620894 3.130491 54 V 1.801028 3.323687 55 V 1.830004 3.801614 56 V 1.914791 3.507533 57 V 2.053743 3.805299 58 V 2.082162 3.892808 59 V 2.212847 3.872399 60 V 2.252272 3.793858 61 V 2.292430 3.843725 62 V 2.341382 4.341267 63 V 2.364454 4.509875 64 V 2.514482 4.769978 65 V 2.785461 4.892399 66 V 2.843460 4.938025 67 V 3.550047 10.058632 68 V 3.616022 10.176869 69 V 3.770286 10.786946 70 V 4.025490 10.162434 Total kinetic energy from orbitals= 2.234876019203D+02 *********************************** NBO 5.9 *********************************** 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 ******************************************************************************* (c) Copyright 1996-2012 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.9. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2012); http://www.chem.wisc.edu/~nbo5 /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: CH5ON2(+1) OH protonated Storage needed: 24864 in NPA, 19906 in NBO ( 33554432 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99929 -10.46323 2 C 1 s Val( 2s) 0.72908 -0.37538 3 C 1 s Ryd( 4s) 0.00063 2.69236 4 C 1 s Ryd( 3s) 0.00014 1.22031 5 C 1 px Val( 2p) 0.85779 -0.25966 6 C 1 px Ryd( 3p) 0.00612 0.42309 7 C 1 py Val( 2p) 0.73079 -0.26462 8 C 1 py Ryd( 3p) 0.00725 0.48436 9 C 1 pz Val( 2p) 0.81055 -0.36686 10 C 1 pz Ryd( 3p) 0.00089 0.35202 11 C 1 dxy Ryd( 3d) 0.00236 2.27033 12 C 1 dxz Ryd( 3d) 0.00321 1.76014 13 C 1 dyz Ryd( 3d) 0.00296 1.77309 14 C 1 dx2y2 Ryd( 3d) 0.00225 2.26529 15 C 1 dz2 Ryd( 3d) 0.00053 2.09685 16 N 2 s Cor( 1s) 1.99941 -14.44956 17 N 2 s Val( 2s) 1.32521 -0.80013 18 N 2 s Ryd( 3s) 0.00013 1.44674 19 N 2 s Ryd( 4s) 0.00004 3.31396 20 N 2 px Val( 2p) 1.36336 -0.47148 21 N 2 px Ryd( 3p) 0.00170 0.75884 22 N 2 py Val( 2p) 1.41730 -0.47399 23 N 2 py Ryd( 3p) 0.00186 0.90503 24 N 2 pz Val( 2p) 1.69417 -0.48855 25 N 2 pz Ryd( 3p) 0.00167 0.50171 26 N 2 dxy Ryd( 3d) 0.00139 2.07888 27 N 2 dxz Ryd( 3d) 0.00056 1.55778 28 N 2 dyz Ryd( 3d) 0.00030 1.47622 29 N 2 dx2y2 Ryd( 3d) 0.00094 2.08094 30 N 2 dz2 Ryd( 3d) 0.00169 1.89802 31 H 3 s Val( 1s) 0.54126 -0.06799 32 H 3 s Ryd( 2s) 0.00051 0.37551 33 H 4 s Val( 1s) 0.53794 -0.06336 34 H 4 s Ryd( 2s) 0.00051 0.36765 35 N 5 s Cor( 1s) 1.99941 -14.43867 36 N 5 s Val( 2s) 1.32476 -0.79034 37 N 5 s Ryd( 3s) 0.00028 1.24414 38 N 5 s Ryd( 4s) 0.00005 3.51201 39 N 5 px Val( 2p) 1.34002 -0.46313 40 N 5 px Ryd( 3p) 0.00219 0.66827 41 N 5 py Val( 2p) 1.43988 -0.46267 42 N 5 py Ryd( 3p) 0.00196 1.00645 43 N 5 pz Val( 2p) 1.67247 -0.47782 44 N 5 pz Ryd( 3p) 0.00186 0.50709 45 N 5 dxy Ryd( 3d) 0.00111 2.09696 46 N 5 dxz Ryd( 3d) 0.00077 1.60336 47 N 5 dyz Ryd( 3d) 0.00016 1.44703 48 N 5 dx2y2 Ryd( 3d) 0.00125 2.07393 49 N 5 dz2 Ryd( 3d) 0.00168 1.91440 50 H 6 s Val( 1s) 0.52664 -0.04282 51 H 6 s Ryd( 2s) 0.00068 0.39644 52 H 7 s Val( 1s) 0.54219 -0.05792 53 H 7 s Ryd( 2s) 0.00036 0.36983 54 O 8 s Cor( 1s) 1.99972 -19.23359 55 O 8 s Val( 2s) 1.64930 -1.13479 56 O 8 s Ryd( 3s) 0.00022 2.24654 57 O 8 s Ryd( 4s) 0.00006 3.00302 58 O 8 px Val( 2p) 1.68317 -0.56114 59 O 8 px Ryd( 3p) 0.00110 1.07937 60 O 8 py Val( 2p) 1.48733 -0.56430 61 O 8 py Ryd( 3p) 0.00162 0.92112 62 O 8 pz Val( 2p) 1.80458 -0.55246 63 O 8 pz Ryd( 3p) 0.00079 0.73692 64 O 8 dxy Ryd( 3d) 0.00222 1.88191 65 O 8 dxz Ryd( 3d) 0.00127 1.49375 66 O 8 dyz Ryd( 3d) 0.00211 1.69697 67 O 8 dx2y2 Ryd( 3d) 0.00383 2.23465 68 O 8 dz2 Ryd( 3d) 0.00212 1.89626 69 H 9 s Val( 1s) 0.45852 -0.07350 70 H 9 s Ryd( 2s) 0.00050 0.44464 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.84614 1.99929 3.12821 0.02636 5.15386 N 2 -0.80974 1.99941 5.80005 0.01028 7.80974 H 3 0.45823 0.00000 0.54126 0.00051 0.54177 H 4 0.46155 0.00000 0.53794 0.00051 0.53845 N 5 -0.78783 1.99941 5.77713 0.01130 7.78783 H 6 0.47268 0.00000 0.52664 0.00068 0.52732 H 7 0.45745 0.00000 0.54219 0.00036 0.54255 O 8 -0.63946 1.99972 6.62439 0.01535 8.63946 H 9 0.54098 0.00000 0.45852 0.00050 0.45902 ==================================================================== * Total * 1.00000 7.99784 23.93632 0.06584 32.00000 Natural Population -------------------------------------------------------- Core 7.99784 ( 99.9730% of 8) Valence 23.93632 ( 99.7347% of 24) Natural Minimal Basis 31.93416 ( 99.7942% of 32) Natural Rydberg Basis 0.06584 ( 0.2058% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.73)2p( 2.40)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.33)2p( 4.47)3p( 0.01) H 3 1s( 0.54) H 4 1s( 0.54) N 5 [core]2s( 1.32)2p( 4.45)3p( 0.01) H 6 1s( 0.53) H 7 1s( 0.54) O 8 [core]2s( 1.65)2p( 4.98)3d( 0.01) H 9 1s( 0.46) 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 31.36537 0.63463 4 9 0 3 2 1 0.33 2(2) 1.90 31.34703 0.65297 4 9 0 3 2 1 0.35 3(3) 1.90 31.36537 0.63463 4 9 0 3 2 1 0.33 4(1) 1.80 31.36563 0.63437 4 9 0 3 1 1 0.33 5(2) 1.80 31.34739 0.65261 4 9 0 3 1 1 0.35 6(3) 1.80 31.36563 0.63437 4 9 0 3 1 1 0.33 7(1) 1.70 31.36563 0.63437 4 9 0 3 1 1 0.33 8(2) 1.70 31.34739 0.65261 4 9 0 3 1 1 0.35 9(3) 1.70 31.36563 0.63437 4 9 0 3 1 1 0.33 10(1) 1.60 31.04650 0.95350 4 8 0 4 0 1 0.35 11(2) 1.60 31.04650 0.95350 4 8 0 4 0 1 0.35 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000012) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000012) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000012) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. 12(1) 1.50 29.75769 2.24231 4 7 0 5 1 4 0.76 13(2) 1.50 30.59326 1.40674 4 7 0 5 0 2 0.69 14(3) 1.50 30.59326 1.40674 4 7 0 5 0 2 0.69 15(1) 1.80 31.36563 0.63437 4 9 0 3 1 1 0.33 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 7.99784 ( 99.973% of 8) Valence Lewis 23.36778 ( 97.366% of 24) ================== ============================ Total Lewis 31.36563 ( 98.018% of 32) ----------------------------------------------------- Valence non-Lewis 0.59710 ( 1.866% of 32) Rydberg non-Lewis 0.03727 ( 0.116% of 32) ================== ============================ Total non-Lewis 0.63437 ( 1.982% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.99475) BD ( 1) C 1- N 2 ( 39.86%) 0.6313* C 1 s( 35.63%)p 1.80( 64.27%)d 0.00( 0.10%) -0.0001 0.5969 -0.0021 0.0009 0.6700 0.0123 -0.4387 -0.0075 -0.0338 0.0013 -0.0253 -0.0046 0.0015 0.0108 -0.0134 ( 60.14%) 0.7755* N 2 s( 37.67%)p 1.65( 62.21%)d 0.00( 0.12%) 0.0000 0.6137 0.0050 -0.0030 -0.6466 -0.0115 0.4398 0.0101 -0.1010 0.0013 -0.0254 0.0020 -0.0018 0.0098 -0.0217 2. (1.99825) BD ( 1) C 1- N 5 ( 21.42%) 0.4629* C 1 s( 0.10%)p99.99( 99.51%)d 3.99( 0.39%) 0.0000 0.0314 -0.0007 0.0003 0.0049 0.0006 -0.0263 0.0005 0.9968 -0.0274 0.0010 -0.0573 -0.0256 -0.0010 -0.0007 ( 78.58%) 0.8864* N 5 s( 0.03%)p99.99( 99.91%)d 1.74( 0.06%) 0.0000 0.0178 0.0000 -0.0001 0.0238 0.0000 -0.0164 0.0008 0.9991 -0.0138 0.0000 0.0219 0.0082 0.0009 -0.0008 3. (1.99045) BD ( 2) C 1- N 5 ( 40.22%) 0.6342* C 1 s( 35.03%)p 1.85( 64.88%)d 0.00( 0.09%) -0.0004 0.5918 0.0016 -0.0016 -0.7382 -0.0140 -0.3210 0.0032 -0.0234 0.0007 0.0196 0.0012 0.0005 0.0188 -0.0133 ( 59.78%) 0.7732* N 5 s( 38.00%)p 1.63( 61.88%)d 0.00( 0.13%) 0.0001 0.6164 0.0065 -0.0037 0.7293 0.0172 0.2932 0.0057 -0.0235 0.0002 0.0193 -0.0008 0.0000 0.0201 -0.0223 4. (1.99350) BD ( 1) C 1- O 8 ( 33.62%) 0.5798* C 1 s( 29.16%)p 2.42( 70.65%)d 0.01( 0.18%) 0.0003 -0.5400 0.0018 -0.0004 -0.0684 0.0094 -0.8375 -0.0187 -0.0046 0.0007 -0.0065 0.0004 0.0001 0.0379 0.0192 ( 66.38%) 0.8148* O 8 s( 35.10%)p 1.84( 64.71%)d 0.01( 0.19%) 0.0000 -0.5924 0.0007 0.0051 -0.0125 0.0020 0.8043 0.0060 -0.0061 0.0002 0.0111 -0.0007 0.0012 0.0340 0.0257 5. (1.98597) BD ( 1) N 2- H 3 ( 72.91%) 0.8539* N 2 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.08%) -0.0002 0.5545 -0.0030 0.0011 0.7593 0.0173 0.3373 -0.0196 -0.0269 -0.0003 0.0182 -0.0026 -0.0016 0.0099 -0.0198 ( 27.09%) 0.5205* H 3 s(100.00%) 1.0000 -0.0016 6. (1.98476) BD ( 1) N 2- H 4 ( 73.12%) 0.8551* N 2 s( 30.96%)p 2.23( 68.96%)d 0.00( 0.08%) 0.0003 -0.5564 0.0013 -0.0017 0.0386 -0.0213 0.8291 0.0085 -0.0153 -0.0002 -0.0066 0.0002 0.0008 0.0194 0.0197 ( 26.88%) 0.5184* H 4 s(100.00%) -1.0000 0.0021 7. (1.98462) BD ( 1) N 5- H 6 ( 73.63%) 0.8581* N 5 s( 30.74%)p 2.25( 69.18%)d 0.00( 0.08%) 0.0002 -0.5545 0.0042 -0.0013 0.6670 0.0184 -0.4960 0.0156 -0.0142 0.0000 0.0200 0.0005 -0.0006 0.0004 0.0194 ( 26.37%) 0.5135* H 6 s(100.00%) -1.0000 0.0022 8. (1.98572) BD ( 1) N 5- H 7 ( 72.86%) 0.8536* N 5 s( 31.08%)p 2.21( 68.83%)d 0.00( 0.08%) 0.0003 -0.5575 0.0010 -0.0021 0.1429 0.0256 0.8166 0.0033 0.0200 0.0001 -0.0021 -0.0001 -0.0019 0.0210 0.0194 ( 27.14%) 0.5210* H 7 s(100.00%) -1.0000 0.0011 9. (1.98386) BD ( 1) O 8- H 9 ( 77.11%) 0.8781* O 8 s( 22.90%)p 3.36( 76.89%)d 0.01( 0.21%) -0.0002 0.4784 0.0092 0.0017 0.7956 -0.0010 0.3641 0.0310 0.0494 0.0002 0.0031 0.0049 0.0000 0.0382 -0.0254 ( 22.89%) 0.4785* H 9 s(100.00%) 1.0000 -0.0024 10. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99942) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99941) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99972) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 14. (1.69146) LP ( 1) N 2 s( 0.47%)p99.99( 99.48%)d 0.09( 0.04%) 0.0000 0.0688 0.0004 -0.0004 -0.0446 -0.0019 0.0666 0.0000 0.9940 -0.0203 -0.0029 -0.0162 0.0119 0.0002 -0.0029 15. (1.96585) LP ( 1) O 8 s( 41.91%)p 1.38( 57.97%)d 0.00( 0.11%) -0.0001 0.6474 -0.0049 0.0020 -0.6012 0.0088 0.4667 0.0012 -0.0186 0.0003 0.0317 -0.0011 0.0014 -0.0051 0.0103 16. (1.80858) LP ( 2) O 8 s( 0.02%)p99.99( 99.80%)d 7.67( 0.18%) 0.0000 0.0152 -0.0001 0.0001 0.0507 -0.0006 0.0044 0.0004 -0.9977 0.0073 -0.0014 -0.0253 0.0336 0.0013 -0.0028 17. (0.00947) RY*( 1) C 1 s( 1.82%)p52.51( 95.52%)d 1.47( 2.67%) 0.0000 -0.0090 0.1306 -0.0324 0.0214 -0.6353 -0.0165 0.7421 -0.0011 -0.0055 0.1382 -0.0094 -0.0099 0.0859 0.0014 18. (0.00609) RY*( 2) C 1 s( 0.02%)p76.38( 1.18%)d99.99( 98.80%) 0.0000 0.0039 0.0118 0.0009 0.0046 -0.0466 -0.0009 -0.0287 0.0602 -0.0720 -0.0086 0.9413 0.3173 0.0346 0.0025 19. (0.00404) RY*( 3) C 1 s( 0.53%)p99.99( 87.65%)d22.27( 11.82%) 0.0000 -0.0006 0.0722 -0.0095 0.0118 -0.7028 -0.0078 -0.6171 -0.0021 0.0405 0.1613 0.0132 -0.1588 -0.2579 -0.0154 20. (0.00300) RY*( 4) C 1 s( 0.07%)p43.95( 3.21%)d99.99( 96.72%) 0.0000 -0.0023 0.0269 -0.0004 -0.0019 -0.1169 -0.0023 -0.0815 0.0021 -0.1083 -0.0261 -0.3247 0.9229 -0.0964 -0.0123 21. (0.00179) RY*( 5) C 1 s( 2.07%)p 2.02( 4.19%)d45.27( 93.74%) 0.0000 -0.0029 -0.0923 0.1103 -0.0276 -0.1956 -0.0007 0.0510 0.0006 0.0173 -0.9501 0.0114 -0.0570 -0.1740 -0.0330 22. (0.00103) RY*( 6) C 1 s( 2.09%)p 4.38( 9.18%)d42.36( 88.73%) 0.0000 -0.0045 0.1288 -0.0658 -0.0061 0.1955 -0.0435 0.2251 -0.0005 -0.0315 0.1264 0.0603 -0.0360 -0.9287 -0.0624 23. (0.00045) RY*( 7) C 1 s( 95.17%)p 0.02( 1.43%)d 0.04( 3.40%) 0.0000 0.0001 0.9547 0.2004 -0.0023 0.0962 0.0084 -0.0694 0.0005 0.0139 -0.1092 -0.0081 -0.0155 0.1124 -0.0956 24. (0.00009) RY*( 8) C 1 s( 96.23%)p 0.01( 1.21%)d 0.03( 2.56%) 25. (0.00000) RY*( 9) C 1 s( 0.92%)p99.99( 97.11%)d 2.15( 1.97%) 26. (0.00000) RY*(10) C 1 s( 1.16%)p 0.00( 0.00%)d85.34( 98.84%) 27. (0.00143) RY*( 1) N 2 s( 0.35%)p99.99( 98.02%)d 4.59( 1.63%) 0.0000 0.0018 0.0595 0.0026 0.0106 0.4801 0.0059 0.8470 0.0035 0.1794 -0.0582 -0.0419 0.0173 -0.1026 0.0179 28. (0.00105) RY*( 2) N 2 s( 0.00%)p 1.00( 91.15%)d 0.10( 8.84%) 0.0000 -0.0002 -0.0037 0.0060 -0.0031 -0.0781 -0.0005 -0.1632 0.0132 0.9373 0.0215 -0.2732 0.1076 0.0412 -0.0050 29. (0.00016) RY*( 3) N 2 s( 9.56%)p 8.73( 83.52%)d 0.72( 6.92%) 0.0000 0.0142 0.3077 -0.0275 0.0312 -0.7975 -0.0232 0.4446 0.0000 0.0102 -0.1497 0.0241 0.0285 0.2116 -0.0241 30. (0.00017) RY*( 4) N 2 s( 38.61%)p 0.05( 1.94%)d 1.54( 59.44%) 0.0000 -0.0036 0.5911 0.1916 0.0072 -0.0168 0.0152 -0.1370 -0.0009 0.0104 -0.1878 -0.0178 -0.0267 -0.7442 -0.0651 31. (0.00005) RY*( 5) N 2 s( 4.87%)p 0.22( 1.08%)d19.29( 94.04%) 32. (0.00003) RY*( 6) N 2 s( 46.49%)p 0.19( 8.83%)d 0.96( 44.68%) 33. (0.00001) RY*( 7) N 2 s( 3.83%)p 0.43( 1.65%)d24.69( 94.52%) 34. (0.00002) RY*( 8) N 2 s( 5.35%)p 0.06( 0.34%)d17.63( 94.31%) 35. (0.00000) RY*( 9) N 2 s( 0.06%)p99.99( 8.27%)d99.99( 91.67%) 36. (0.00000) RY*(10) N 2 s( 91.01%)p 0.06( 5.37%)d 0.04( 3.62%) 37. (0.00051) RY*( 1) H 3 s(100.00%) 0.0016 1.0000 38. (0.00051) RY*( 1) H 4 s(100.00%) 0.0021 1.0000 39. (0.00185) RY*( 1) N 5 s( 1.48%)p65.24( 96.60%)d 1.30( 1.92%) 0.0000 -0.0026 0.1171 0.0330 0.0043 0.3598 -0.0116 -0.9137 0.0007 0.0389 -0.1090 0.0085 0.0016 0.0773 -0.0362 40. (0.00131) RY*( 2) N 5 s( 0.01%)p99.99( 94.00%)d99.99( 5.99%) 0.0000 -0.0003 0.0096 0.0031 0.0002 0.0129 -0.0008 -0.0334 -0.0076 -0.9688 -0.0190 -0.2324 -0.0726 0.0158 -0.0031 41. (0.00031) RY*( 3) N 5 s( 52.24%)p 0.65( 33.72%)d 0.27( 14.04%) 0.0000 0.0061 0.7191 0.0726 -0.0178 0.5152 0.0004 0.2674 0.0002 -0.0018 0.0134 -0.0052 0.0257 -0.3677 -0.0655 42. (0.00014) RY*( 4) N 5 s( 19.13%)p 3.07( 58.77%)d 1.16( 22.10%) 0.0000 -0.0130 0.3441 0.2695 0.0310 -0.7170 0.0223 -0.2686 0.0005 -0.0032 0.0123 -0.0172 0.0467 -0.4665 -0.0280 43. (0.00006) RY*( 5) N 5 s( 0.02%)p12.20( 0.23%)d99.99( 99.75%) 44. (0.00004) RY*( 6) N 5 s( 9.89%)p 0.16( 1.57%)d 8.95( 88.54%) 45. (0.00002) RY*( 7) N 5 s( 3.93%)p 0.06( 0.24%)d24.37( 95.83%) 46. (0.00001) RY*( 8) N 5 s( 94.37%)p 0.04( 3.44%)d 0.02( 2.18%) 47. (0.00001) RY*( 9) N 5 s( 19.07%)p 0.31( 5.83%)d 3.94( 75.10%) 48. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 5.79%)d16.28( 94.21%) 49. (0.00068) RY*( 1) H 6 s(100.00%) 0.0022 1.0000 50. (0.00036) RY*( 1) H 7 s(100.00%) 0.0011 1.0000 51. (0.00105) RY*( 1) O 8 s( 3.62%)p25.82( 93.39%)d 0.83( 3.00%) 0.0000 -0.0018 0.1839 -0.0486 -0.0116 -0.9418 -0.0034 0.2026 0.0001 0.0753 0.1665 -0.0035 -0.0149 0.0355 -0.0271 52. (0.00076) RY*( 2) O 8 s( 0.12%)p99.99( 90.46%)d81.32( 9.42%) 0.0000 -0.0010 0.0336 -0.0055 -0.0014 -0.0600 -0.0013 0.0350 0.0000 -0.9486 0.0346 0.1024 0.2872 0.0022 -0.0049 53. (0.00011) RY*( 3) O 8 s( 2.65%)p31.35( 83.00%)d 5.42( 14.35%) 0.0000 -0.0169 0.0365 0.1577 -0.0202 0.2565 -0.0306 0.8727 -0.0030 0.0366 0.3397 0.0707 -0.0013 0.1470 -0.0384 54. (0.00007) RY*( 4) O 8 s( 2.44%)p 0.85( 2.08%)d39.12( 95.48%) 55. (0.00003) RY*( 5) O 8 s( 20.13%)p 0.58( 11.67%)d 3.39( 68.20%) 56. (0.00001) RY*( 6) O 8 s( 79.77%)p 0.11( 8.66%)d 0.14( 11.57%) 57. (0.00001) RY*( 7) O 8 s( 10.38%)p 0.11( 1.14%)d 8.52( 88.48%) 58. (0.00002) RY*( 8) O 8 s( 0.13%)p 1.62( 0.21%)d99.99( 99.66%) 59. (0.00000) RY*( 9) O 8 s( 80.80%)p 0.02( 1.82%)d 0.22( 17.39%) 60. (0.00000) RY*(10) O 8 s( 0.04%)p99.99( 8.19%)d99.99( 91.77%) 61. (0.00050) RY*( 1) H 9 s(100.00%) 0.0024 1.0000 62. (0.03532) BD*( 1) C 1- N 2 ( 60.14%) 0.7755* C 1 s( 35.63%)p 1.80( 64.27%)d 0.00( 0.10%) -0.0001 0.5969 -0.0021 0.0009 0.6700 0.0123 -0.4387 -0.0075 -0.0338 0.0013 -0.0253 -0.0046 0.0015 0.0108 -0.0134 ( 39.86%) -0.6313* N 2 s( 37.67%)p 1.65( 62.21%)d 0.00( 0.12%) 0.0000 0.6137 0.0050 -0.0030 -0.6466 -0.0115 0.4398 0.0101 -0.1010 0.0013 -0.0254 0.0020 -0.0018 0.0098 -0.0217 63. (0.48401) BD*( 1) C 1- N 5 ( 78.58%) 0.8864* C 1 s( 0.10%)p99.99( 99.51%)d 3.99( 0.39%) 0.0000 0.0314 -0.0007 0.0003 0.0049 0.0006 -0.0263 0.0005 0.9968 -0.0274 0.0010 -0.0573 -0.0256 -0.0010 -0.0007 ( 21.42%) -0.4629* N 5 s( 0.03%)p99.99( 99.91%)d 1.74( 0.06%) 0.0000 0.0178 0.0000 -0.0001 0.0238 0.0000 -0.0164 0.0008 0.9991 -0.0138 0.0000 0.0219 0.0082 0.0009 -0.0008 64. (0.02613) BD*( 2) C 1- N 5 ( 59.78%) 0.7732* C 1 s( 35.03%)p 1.85( 64.88%)d 0.00( 0.09%) -0.0004 0.5918 0.0016 -0.0016 -0.7382 -0.0140 -0.3210 0.0032 -0.0234 0.0007 0.0196 0.0012 0.0005 0.0188 -0.0133 ( 40.22%) -0.6342* N 5 s( 38.00%)p 1.63( 61.88%)d 0.00( 0.13%) 0.0001 0.6164 0.0065 -0.0037 0.7293 0.0172 0.2932 0.0057 -0.0235 0.0002 0.0193 -0.0008 0.0000 0.0201 -0.0223 65. (0.02653) BD*( 1) C 1- O 8 ( 66.38%) 0.8148* C 1 s( 29.16%)p 2.42( 70.65%)d 0.01( 0.18%) 0.0003 -0.5400 0.0018 -0.0004 -0.0684 0.0094 -0.8375 -0.0187 -0.0046 0.0007 -0.0065 0.0004 0.0001 0.0379 0.0192 ( 33.62%) -0.5798* O 8 s( 35.10%)p 1.84( 64.71%)d 0.01( 0.19%) 0.0000 -0.5924 0.0007 0.0051 -0.0125 0.0020 0.8043 0.0060 -0.0061 0.0002 0.0111 -0.0007 0.0012 0.0340 0.0257 66. (0.00443) BD*( 1) N 2- H 3 ( 27.09%) 0.5205* N 2 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.08%) 0.0002 -0.5545 0.0030 -0.0011 -0.7593 -0.0173 -0.3373 0.0196 0.0269 0.0003 -0.0182 0.0026 0.0016 -0.0099 0.0198 ( 72.91%) -0.8539* H 3 s(100.00%) -1.0000 0.0016 67. (0.00615) BD*( 1) N 2- H 4 ( 26.88%) 0.5184* N 2 s( 30.96%)p 2.23( 68.96%)d 0.00( 0.08%) -0.0003 0.5564 -0.0013 0.0017 -0.0386 0.0213 -0.8291 -0.0085 0.0153 0.0002 0.0066 -0.0002 -0.0008 -0.0194 -0.0197 ( 73.12%) -0.8551* H 4 s(100.00%) 1.0000 -0.0021 68. (0.00458) BD*( 1) N 5- H 6 ( 26.37%) 0.5135* N 5 s( 30.74%)p 2.25( 69.18%)d 0.00( 0.08%) -0.0002 0.5545 -0.0042 0.0013 -0.6670 -0.0184 0.4960 -0.0156 0.0142 0.0000 -0.0200 -0.0005 0.0006 -0.0004 -0.0194 ( 73.63%) -0.8581* H 6 s(100.00%) 1.0000 -0.0022 69. (0.00435) BD*( 1) N 5- H 7 ( 27.14%) 0.5210* N 5 s( 31.08%)p 2.21( 68.83%)d 0.00( 0.08%) -0.0003 0.5575 -0.0010 0.0021 -0.1429 -0.0256 -0.8166 -0.0033 -0.0200 -0.0001 0.0021 0.0001 0.0019 -0.0210 -0.0194 ( 72.86%) -0.8536* H 7 s(100.00%) 1.0000 -0.0011 70. (0.00561) BD*( 1) O 8- H 9 ( 22.89%) 0.4785* O 8 s( 22.90%)p 3.36( 76.89%)d 0.01( 0.21%) 0.0002 -0.4784 -0.0092 -0.0017 -0.7956 0.0010 -0.3641 -0.0310 -0.0494 -0.0002 -0.0031 -0.0049 0.0000 -0.0382 0.0254 ( 77.11%) -0.8781* H 9 s(100.00%) -1.0000 0.0024 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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- N 2 89.8 325.8 92.3 326.8 2.7 97.1 145.6 6.9 2. BD ( 1) C 1- N 5 89.9 203.0 5.7 265.4 87.3 5.7 -31.4 86.7 3. BD ( 2) C 1- N 5 89.9 203.0 91.6 202.9 1.7 91.7 21.8 2.0 4. BD ( 1) C 1- O 8 90.3 88.3 89.7 86.0 2.3 89.6 270.8 2.6 5. BD ( 1) N 2- H 3 92.6 23.8 91.9 22.3 1.6 -- -- -- 6. BD ( 1) N 2- H 4 88.8 267.4 88.9 268.8 1.3 -- -- -- 7. BD ( 1) N 5- H 6 89.0 142.0 89.0 144.9 3.0 -- -- -- 8. BD ( 1) N 5- H 7 91.7 260.1 91.4 258.4 1.7 -- -- -- 9. BD ( 1) O 8- H 9 87.0 23.1 86.8 26.2 3.2 -- -- -- 14. LP ( 1) N 2 -- -- 5.7 125.1 -- -- -- -- 15. LP ( 1) O 8 -- -- 88.6 -38.3 -- -- -- -- 16. LP ( 2) O 8 -- -- 5.7 189.4 -- -- -- -- 63. BD*( 1) C 1- N 5 89.9 203.0 5.7 265.4 87.3 5.7 -31.4 86.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) C 1- N 2 39. RY*( 1) N 5 0.63 2.21 0.033 1. BD ( 1) C 1- N 2 64. BD*( 2) C 1- N 5 1.35 1.40 0.039 1. BD ( 1) C 1- N 2 68. BD*( 1) N 5- H 6 1.82 1.38 0.045 2. BD ( 1) C 1- N 5 28. RY*( 2) N 2 0.61 1.17 0.024 2. BD ( 1) C 1- N 5 63. BD*( 1) C 1- N 5 4.56 0.32 0.039 3. BD ( 2) C 1- N 5 27. RY*( 1) N 2 0.62 2.16 0.033 3. BD ( 2) C 1- N 5 62. BD*( 1) C 1- N 2 1.17 1.38 0.036 3. BD ( 2) C 1- N 5 66. BD*( 1) N 2- H 3 1.88 1.36 0.045 3. BD ( 2) C 1- N 5 70. BD*( 1) O 8- H 9 2.31 1.31 0.049 4. BD ( 1) C 1- O 8 67. BD*( 1) N 2- H 4 1.68 1.46 0.044 4. BD ( 1) C 1- O 8 69. BD*( 1) N 5- H 7 1.93 1.47 0.047 5. BD ( 1) N 2- H 3 17. RY*( 1) C 1 1.70 1.42 0.044 5. BD ( 1) N 2- H 3 64. BD*( 2) C 1- N 5 5.99 1.19 0.075 5. BD ( 1) N 2- H 3 65. BD*( 1) C 1- O 8 0.74 1.07 0.025 6. BD ( 1) N 2- H 4 17. RY*( 1) C 1 0.71 1.42 0.028 6. BD ( 1) N 2- H 4 19. RY*( 3) C 1 1.27 1.56 0.040 6. BD ( 1) N 2- H 4 65. BD*( 1) C 1- O 8 6.67 1.07 0.076 7. BD ( 1) N 5- H 6 19. RY*( 3) C 1 2.00 1.54 0.050 7. BD ( 1) N 5- H 6 62. BD*( 1) C 1- N 2 6.66 1.15 0.078 7. BD ( 1) N 5- H 6 65. BD*( 1) C 1- O 8 1.23 1.05 0.032 8. BD ( 1) N 5- H 7 17. RY*( 1) C 1 1.54 1.42 0.042 8. BD ( 1) N 5- H 7 65. BD*( 1) C 1- O 8 5.38 1.06 0.068 9. BD ( 1) O 8- H 9 17. RY*( 1) C 1 1.65 1.50 0.044 9. BD ( 1) O 8- H 9 21. RY*( 5) C 1 0.59 3.15 0.039 9. BD ( 1) O 8- H 9 62. BD*( 1) C 1- N 2 0.56 1.25 0.024 9. BD ( 1) O 8- H 9 64. BD*( 2) C 1- N 5 6.00 1.27 0.078 10. CR ( 1) C 1 29. RY*( 3) N 2 0.91 11.25 0.090 10. CR ( 1) C 1 41. RY*( 3) N 5 0.55 11.81 0.072 10. CR ( 1) C 1 66. BD*( 1) N 2- H 3 0.77 10.71 0.081 10. CR ( 1) C 1 67. BD*( 1) N 2- H 4 0.74 10.71 0.079 10. CR ( 1) C 1 68. BD*( 1) N 5- H 6 0.68 10.73 0.076 10. CR ( 1) C 1 69. BD*( 1) N 5- H 7 0.82 10.72 0.084 10. CR ( 1) C 1 70. BD*( 1) O 8- H 9 0.66 10.66 0.075 11. CR ( 1) N 2 17. RY*( 1) C 1 3.35 14.97 0.200 11. CR ( 1) N 2 23. RY*( 7) C 1 0.60 17.43 0.091 11. CR ( 1) N 2 64. BD*( 2) C 1- N 5 0.75 14.74 0.094 11. CR ( 1) N 2 65. BD*( 1) C 1- O 8 0.56 14.62 0.081 12. CR ( 1) N 5 17. RY*( 1) C 1 0.60 14.96 0.085 12. CR ( 1) N 5 19. RY*( 3) C 1 3.21 15.10 0.197 12. CR ( 1) N 5 62. BD*( 1) C 1- N 2 0.84 14.71 0.100 13. CR ( 1) O 8 17. RY*( 1) C 1 2.25 19.76 0.189 13. CR ( 1) O 8 19. RY*( 3) C 1 1.06 19.90 0.130 13. CR ( 1) O 8 22. RY*( 6) C 1 0.56 21.29 0.098 13. CR ( 1) O 8 62. BD*( 1) C 1- N 2 0.67 19.50 0.103 14. LP ( 1) N 2 18. RY*( 2) C 1 1.31 2.22 0.052 14. LP ( 1) N 2 20. RY*( 4) C 1 1.70 2.23 0.060 14. LP ( 1) N 2 28. RY*( 2) N 2 0.92 1.08 0.031 14. LP ( 1) N 2 35. RY*( 9) N 2 0.52 2.07 0.032 14. LP ( 1) N 2 62. BD*( 1) C 1- N 2 2.77 0.76 0.044 14. LP ( 1) N 2 63. BD*( 1) C 1- N 5 90.74 0.23 0.135 15. LP ( 1) O 8 17. RY*( 1) C 1 4.59 1.33 0.070 15. LP ( 1) O 8 62. BD*( 1) C 1- N 2 9.85 1.07 0.092 15. LP ( 1) O 8 64. BD*( 2) C 1- N 5 1.72 1.09 0.039 16. LP ( 2) O 8 18. RY*( 2) C 1 0.62 2.29 0.035 16. LP ( 2) O 8 20. RY*( 4) C 1 2.15 2.30 0.066 16. LP ( 2) O 8 25. RY*( 9) C 1 0.63 0.94 0.023 16. LP ( 2) O 8 63. BD*( 1) C 1- N 5 57.34 0.29 0.125 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH5N2O) 1. BD ( 1) C 1- N 2 1.99475 -1.11527 68(v),64(g),39(v) 2. BD ( 1) C 1- N 5 1.99825 -0.57763 63(g),28(v) 3. BD ( 2) C 1- N 5 1.99045 -1.11188 70(v),66(v),62(g),27(v) 4. BD ( 1) C 1- O 8 1.99350 -1.21026 69(v),67(v) 5. BD ( 1) N 2- H 3 1.98597 -0.89965 64(v),17(v),65(v) 6. BD ( 1) N 2- H 4 1.98476 -0.89777 65(v),19(v),17(v) 7. BD ( 1) N 5- H 6 1.98462 -0.88099 62(v),19(v),65(v) 8. BD ( 1) N 5- H 7 1.98572 -0.89339 65(v),17(v) 9. BD ( 1) O 8- H 9 1.98386 -0.98124 64(v),17(v),21(v),62(v) 10. CR ( 1) C 1 1.99930 -10.46380 29(v),69(v),66(v),67(v) 68(v),70(v),41(v) 11. CR ( 1) N 2 1.99942 -14.45013 17(v),64(v),23(v),65(v) 12. CR ( 1) N 5 1.99941 -14.43913 19(v),62(v),17(v) 13. CR ( 1) O 8 1.99972 -19.23410 17(v),19(v),62(v),22(v) 14. LP ( 1) N 2 1.69146 -0.49013 63(v),62(g),20(v),18(v) 28(g),35(g) 15. LP ( 1) O 8 1.96585 -0.80499 62(v),17(v),64(v) 16. LP ( 2) O 8 1.80858 -0.55473 63(v),20(v),25(v),18(v) 17. RY*( 1) C 1 0.00947 0.52253 18. RY*( 2) C 1 0.00609 1.73293 19. RY*( 3) C 1 0.00404 0.66117 20. RY*( 4) C 1 0.00300 1.74191 21. RY*( 5) C 1 0.00179 2.16409 22. RY*( 6) C 1 0.00103 2.05237 23. RY*( 7) C 1 0.00045 2.97812 24. RY*( 8) C 1 0.00009 0.87141 25. RY*( 9) C 1 0.00000 0.38910 26. RY*(10) C 1 0.00000 2.18908 27. RY*( 1) N 2 0.00143 1.05240 28. RY*( 2) N 2 0.00105 0.59209 29. RY*( 3) N 2 0.00016 0.78261 30. RY*( 4) N 2 0.00017 1.65434 31. RY*( 5) N 2 0.00005 1.41445 32. RY*( 6) N 2 0.00003 1.51988 33. RY*( 7) N 2 0.00001 2.11459 34. RY*( 8) N 2 0.00002 1.99015 35. RY*( 9) N 2 0.00000 1.57664 36. RY*(10) N 2 0.00000 3.30887 37. RY*( 1) H 3 0.00051 0.37446 38. RY*( 1) H 4 0.00051 0.36630 39. RY*( 1) N 5 0.00185 1.09506 40. RY*( 2) N 5 0.00131 0.54475 41. RY*( 3) N 5 0.00031 1.34251 42. RY*( 4) N 5 0.00014 0.94209 43. RY*( 5) N 5 0.00006 1.41993 44. RY*( 6) N 5 0.00004 1.93795 45. RY*( 7) N 5 0.00002 1.91367 46. RY*( 8) N 5 0.00001 3.47413 47. RY*( 9) N 5 0.00001 1.78706 48. RY*(10) N 5 0.00000 1.60261 49. RY*( 1) H 6 0.00068 0.39499 50. RY*( 1) H 7 0.00036 0.36914 51. RY*( 1) O 8 0.00105 1.01346 52. RY*( 2) O 8 0.00076 0.77662 53. RY*( 3) O 8 0.00011 1.00738 54. RY*( 4) O 8 0.00007 1.48791 55. RY*( 5) O 8 0.00003 1.95719 56. RY*( 6) O 8 0.00001 3.02932 57. RY*( 7) O 8 0.00001 1.99171 58. RY*( 8) O 8 0.00002 1.89940 59. RY*( 9) O 8 0.00000 2.36197 60. RY*(10) O 8 0.00000 1.66712 61. RY*( 1) H 9 0.00050 0.44303 62. BD*( 1) C 1- N 2 0.03532 0.26813 63. BD*( 1) C 1- N 5 0.48401 -0.26176 18(g),40(g),28(v),52(v) 48(g),25(g) 64. BD*( 2) C 1- N 5 0.02613 0.28608 65. BD*( 1) C 1- O 8 0.02653 0.16960 66. BD*( 1) N 2- H 3 0.00443 0.24535 67. BD*( 1) N 2- H 4 0.00615 0.24770 68. BD*( 1) N 5- H 6 0.00458 0.26352 69. BD*( 1) N 5- H 7 0.00435 0.25640 70. BD*( 1) O 8- H 9 0.00561 0.19784 ------------------------------- Total Lewis 31.36563 ( 98.0176%) Valence non-Lewis 0.59710 ( 1.8660%) Rydberg non-Lewis 0.03727 ( 0.1165%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-42\SP\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\19-Feb -2013\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\CH5ON2(+1) OH protonated\\1,1\C\N,1,1.3293741\H,2,1.0123865,1,12 2.00877\H,2,1.0132288,1,121.63195,3,-178.19907,0\N,1,1.3224329,2,122.8 1634,3,177.05622,0\H,5,1.0140174,1,118.98206,2,178.63161,0\H,5,1.01170 96,1,122.86647,2,-2.3239662,0\O,1,1.3142184,2,122.44811,3,-2.9422365,0 \H,8,0.9735726,1,114.74773,2,-3.4015261,0\\Version=EM64L-G09RevC.01\St ate=1-A\HF=-225.6079606\RMSD=4.038e-09\Dipole=-0.2597203,-0.002728,0.8 533324\Quadrupole=4.8405893,-6.8921563,2.051567,0.7669865,2.2999769,-0 .0191617\PG=C01 [X(C1H5N2O1)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 10.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 11:51:00 2013.