Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385416/Gau-11625.inp" -scrdir="/scratch/webmo-1704971/385416/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11626. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=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; ----------------- ON2 nitrous oxide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 O 1 B2 2 A1 Variables: B1 1.12181 B2 1.18769 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.121813 3 8 0 0.000000 0.000000 -1.187685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121813 0.000000 3 O 1.187685 2.309498 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.074945 2 7 0 0.000000 0.000000 -1.196758 3 8 0 0.000000 0.000000 1.112740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6537670 12.6537670 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8964100559 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 81 RedAO= T EigKep= 4.78D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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) = -184.724303615 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23292 -14.55082 -14.41989 -1.25680 -1.10350 Alpha occ. eigenvalues -- -0.61516 -0.57474 -0.57474 -0.48889 -0.35510 Alpha occ. eigenvalues -- -0.35510 Alpha virt. eigenvalues -- -0.02986 -0.02986 0.00172 0.07981 0.09136 Alpha virt. eigenvalues -- 0.09136 0.13540 0.15481 0.15481 0.16594 Alpha virt. eigenvalues -- 0.22744 0.25636 0.25636 0.31637 0.35042 Alpha virt. eigenvalues -- 0.58287 0.68263 0.68263 0.76170 0.76170 Alpha virt. eigenvalues -- 0.78185 0.78185 0.78991 0.85703 1.01291 Alpha virt. eigenvalues -- 1.03640 1.03640 1.06193 1.08459 1.08459 Alpha virt. eigenvalues -- 1.12740 1.12740 1.18935 1.58138 1.58138 Alpha virt. eigenvalues -- 1.63906 1.68547 1.68547 1.94736 2.31505 Alpha virt. eigenvalues -- 2.31505 2.55237 2.68874 3.65355 3.65355 Alpha virt. eigenvalues -- 3.95903 3.95903 4.33137 4.42743 4.53668 Alpha virt. eigenvalues -- 4.53668 4.53744 4.53744 4.68432 4.72266 Alpha virt. eigenvalues -- 4.72266 5.01277 5.01277 5.16990 5.16990 Alpha virt. eigenvalues -- 5.90939 6.10163 6.65658 6.65658 6.92701 Alpha virt. eigenvalues -- 6.92701 7.22043 35.22797 36.04137 49.97030 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23292 -14.55082 -14.41989 -1.25680 -1.10350 1 1 N 1S 0.00002 0.55730 -0.00290 -0.09474 -0.04094 2 2S 0.00001 0.46554 -0.00216 -0.14826 -0.06461 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00019 0.00053 -0.00067 0.03591 -0.18244 6 3S 0.00151 0.01637 0.00079 0.41278 0.18760 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00065 -0.00116 0.00270 0.05656 -0.23899 10 4S -0.01085 0.01320 -0.00798 0.17104 0.03605 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.01948 0.00397 -0.01478 -0.04477 0.02496 14 5S -0.00217 -0.01243 0.00627 0.01488 0.01924 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00179 0.00108 -0.01060 0.03493 0.00515 18 6D 0 0.00009 0.00104 -0.00002 0.02010 0.00615 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00285 0.00524 -0.00599 0.02041 -0.00981 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00002 0.00273 0.55728 -0.03727 -0.08183 29 2S -0.00012 0.00268 0.46577 -0.05766 -0.12828 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00025 0.00070 0.00193 0.05134 0.10296 33 3S 0.00122 -0.00244 0.01835 0.15232 0.35942 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00213 -0.00451 0.00348 0.06437 0.13836 37 4S 0.02079 -0.00708 -0.01735 0.01867 0.23760 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00841 -0.00378 -0.00589 0.00049 0.06368 41 5S -0.00165 0.00955 -0.01250 0.02990 -0.02427 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00090 0.00306 -0.00097 0.00268 -0.01422 45 6D 0 0.00006 -0.00043 0.00103 0.00775 0.01741 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00074 -0.00263 -0.00019 0.00897 0.01177 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.55132 -0.00004 -0.00000 -0.07998 0.06192 56 2S 0.46966 -0.00001 -0.00009 -0.12748 0.09907 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00167 -0.00065 0.00017 -0.07681 0.04404 60 3S 0.01506 0.00054 0.00086 0.36401 -0.28768 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ -0.00077 0.00239 -0.00136 -0.11499 0.06472 64 4S -0.01825 -0.01339 0.01249 0.26268 -0.22984 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00573 0.00694 -0.00628 -0.05968 0.04392 68 5S 0.00523 0.00421 0.01245 -0.07163 -0.00579 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ -0.00130 -0.00204 -0.00128 0.01926 -0.00231 72 6D 0 0.00040 0.00022 0.00001 0.00932 -0.00531 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00069 -0.00257 0.00043 0.01789 -0.00931 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.61516 -0.57474 -0.57474 -0.48889 -0.35510 1 1 N 1S 0.05379 0.00000 0.00000 0.02902 0.00000 2 2S 0.08716 0.00000 0.00000 0.04786 0.00000 3 2PX 0.00000 0.22620 0.00000 0.00000 -0.05602 4 2PY 0.00000 0.00000 0.22620 0.00000 0.00000 5 2PZ -0.10445 0.00000 0.00000 0.11611 0.00000 6 3S -0.27458 0.00000 0.00000 -0.15502 0.00000 7 3PX 0.00000 0.34082 0.00000 0.00000 -0.08342 8 3PY 0.00000 0.00000 0.34082 0.00000 0.00000 9 3PZ -0.15825 0.00000 0.00000 0.16946 0.00000 10 4S -0.25224 0.00000 0.00000 -0.17782 0.00000 11 4PX 0.00000 0.19242 0.00000 0.00000 -0.07046 12 4PY 0.00000 0.00000 0.19242 0.00000 0.00000 13 4PZ -0.06994 0.00000 0.00000 0.14552 0.00000 14 5S 0.02775 0.00000 0.00000 0.17240 0.00000 15 5PX 0.00000 0.02861 0.00000 0.00000 0.00497 16 5PY 0.00000 0.00000 0.02861 0.00000 0.00000 17 5PZ 0.01622 0.00000 0.00000 -0.05623 0.00000 18 6D 0 -0.00222 0.00000 0.00000 -0.00306 0.00000 19 6D+1 0.00000 -0.00085 0.00000 0.00000 0.02221 20 6D-1 0.00000 0.00000 -0.00085 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00183 0.00000 0.00000 0.01323 0.00000 24 7D+1 0.00000 0.00479 0.00000 0.00000 0.07754 25 7D-1 0.00000 0.00000 0.00479 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S -0.03795 0.00000 0.00000 -0.07927 0.00000 29 2S -0.06093 0.00000 0.00000 -0.12736 0.00000 30 2PX 0.00000 0.12152 0.00000 0.00000 -0.18787 31 2PY 0.00000 0.00000 0.12152 0.00000 0.00000 32 2PZ -0.01155 0.00000 0.00000 -0.20889 0.00000 33 3S 0.18102 0.00000 0.00000 0.36273 0.00000 34 3PX 0.00000 0.18404 0.00000 0.00000 -0.26706 35 3PY 0.00000 0.00000 0.18404 0.00000 0.00000 36 3PZ -0.01687 0.00000 0.00000 -0.27924 0.00000 37 4S 0.16083 0.00000 0.00000 0.58435 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-0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 81 7D-2 -0.00000 Gross orbital populations: 1 1 1 N 1S 1.09469 2 2S 0.89595 3 2PX 0.25388 4 2PY 0.25388 5 2PZ 0.29321 6 3S 0.90775 7 3PX 0.56936 8 3PY 0.56936 9 3PZ 0.58669 10 4S 0.32209 11 4PX 0.31153 12 4PY 0.31153 13 4PZ -0.14748 14 5S 0.09418 15 5PX 0.02489 16 5PY 0.02489 17 5PZ 0.06366 18 6D 0 0.00632 19 6D+1 0.00786 20 6D-1 0.00786 21 6D+2 -0.00000 22 6D-2 0.00000 23 7D 0 0.01562 24 7D+1 0.10186 25 7D-1 0.10186 26 7D+2 0.00000 27 7D-2 0.00000 28 2 N 1S 1.09519 29 2S 0.89549 30 2PX 0.23264 31 2PY 0.23264 32 2PZ 0.27672 33 3S 0.97334 34 3PX 0.49946 35 3PY 0.49946 36 3PZ 0.55590 37 4S 0.97971 38 4PX 0.33379 39 4PY 0.33379 40 4PZ 0.15693 41 5S -0.08411 42 5PX 0.00813 43 5PY 0.00813 44 5PZ 0.03779 45 6D 0 0.00765 46 6D+1 0.00364 47 6D-1 0.00364 48 6D+2 -0.00000 49 6D-2 -0.00000 50 7D 0 0.00963 51 7D+1 0.02397 52 7D-1 0.02397 53 7D+2 -0.00000 54 7D-2 0.00000 55 3 O 1S 1.08407 56 2S 0.90875 57 2PX 0.35407 58 2PY 0.35407 59 2PZ 0.24242 60 3S 1.03853 61 3PX 0.71648 62 3PY 0.71648 63 3PZ 0.53687 64 4S 0.95061 65 4PX 0.52186 66 4PY 0.52186 67 4PZ 0.25560 68 5S -0.05589 69 5PX 0.02072 70 5PY 0.02072 71 5PZ -0.01437 72 6D 0 0.00292 73 6D+1 0.00092 74 6D-1 0.00092 75 6D+2 0.00000 76 6D-2 -0.00000 77 7D 0 0.01355 78 7D+1 0.01496 79 7D-1 0.01496 80 7D+2 -0.00000 81 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 3 1 N 5.656303 0.709402 0.305724 2 N 0.709402 6.498634 -0.100531 3 O 0.305724 -0.100531 8.015874 Mulliken charges: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 Electronic spatial extent (au): = 108.4810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1013 Tot= 0.1013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3755 YY= -15.3755 ZZ= -19.2375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2873 YY= 1.2873 ZZ= -2.5746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2140 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0063 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6466 YYYY= -12.6466 ZZZZ= -107.4954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2155 XXZZ= -19.7504 YYZZ= -19.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.089641005589D+01 E-N=-5.553717576095D+02 KE= 1.841493550066D+02 Symmetry A1 KE= 1.676230320085D+02 Symmetry A2 KE= 3.165263804278D-51 Symmetry B1 KE= 8.263161499013D+00 Symmetry B2 KE= 8.263161499013D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.232924 29.127848 2 O -14.550816 22.045289 3 O -14.419893 22.049807 4 O -1.256800 2.717431 5 O -1.103504 2.703351 6 O -0.615161 2.922744 7 O -0.574736 1.852006 8 O -0.574736 1.852006 9 O -0.488889 2.245046 10 O -0.355101 2.279575 11 O -0.355101 2.279575 12 V -0.029858 2.408348 13 V -0.029858 2.408348 14 V 0.001718 0.693816 15 V 0.079813 0.345743 16 V 0.091364 0.496576 17 V 0.091364 0.496576 18 V 0.135402 0.425966 19 V 0.154812 0.430719 20 V 0.154812 0.430719 21 V 0.165941 2.716906 22 V 0.227437 0.455046 23 V 0.256360 0.567636 24 V 0.256360 0.567636 25 V 0.316374 0.999567 26 V 0.350418 1.077671 27 V 0.582867 1.786931 28 V 0.682634 1.826029 29 V 0.682634 1.826029 30 V 0.761702 1.492494 31 V 0.761702 1.492494 32 V 0.781848 1.971704 33 V 0.781848 1.971704 34 V 0.789909 2.866072 35 V 0.857032 2.802698 36 V 1.012911 2.609812 37 V 1.036397 2.619736 38 V 1.036397 2.619736 39 V 1.061931 3.044864 40 V 1.084587 2.100355 41 V 1.084587 2.100355 42 V 1.127400 1.832141 43 V 1.127400 1.832141 44 V 1.189346 2.982163 45 V 1.581384 2.433906 46 V 1.581384 2.433906 47 V 1.639055 4.012616 48 V 1.685472 2.816376 49 V 1.685472 2.816376 50 V 1.947356 3.673499 51 V 2.315047 3.604814 52 V 2.315047 3.604814 53 V 2.552371 4.578094 54 V 2.688744 5.655806 55 V 3.653549 8.867931 56 V 3.653549 8.867931 57 V 3.959029 8.854655 58 V 3.959029 8.854655 59 V 4.331370 10.233488 60 V 4.427435 7.079678 61 V 4.536683 7.054776 62 V 4.536683 7.054776 63 V 4.537444 7.106432 64 V 4.537444 7.106432 65 V 4.684323 9.876739 66 V 4.722656 7.247027 67 V 4.722656 7.247027 68 V 5.012768 11.452889 69 V 5.012768 11.452889 70 V 5.169900 8.199434 71 V 5.169900 8.199434 72 V 5.909393 10.645238 73 V 6.101628 11.051966 74 V 6.656575 10.151062 75 V 6.656575 10.151062 76 V 6.927009 10.425195 77 V 6.927009 10.425195 78 V 7.220431 10.809935 79 V 35.227972 89.021174 80 V 36.041372 89.110358 81 V 49.970305 123.671396 Total kinetic energy from orbitals= 1.841493550066D+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: ON2 nitrous oxide Storage needed: 20127 in NPA, 26523 in NBO (********** available) GSVD: LWork= 1367 too small for GESVD, short by 8580 words or 8580 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99945 -14.40182 2 N 1 S Val( 2S) 1.02098 -0.48066 3 N 1 S Ryd( 3S) 0.00047 0.60975 4 N 1 S Ryd( 4S) 0.00016 0.70616 5 N 1 S Ryd( 5S) 0.00003 33.87436 6 N 1 px Val( 2p) 1.20945 -0.33394 7 N 1 px Ryd( 3p) 0.00074 0.55223 8 N 1 px Ryd( 5p) 0.00005 2.67859 9 N 1 px Ryd( 4p) 0.00008 1.37713 10 N 1 py Val( 2p) 1.20945 -0.33394 11 N 1 py Ryd( 3p) 0.00074 0.55223 12 N 1 py Ryd( 5p) 0.00005 2.67859 13 N 1 py Ryd( 4p) 0.00008 1.37713 14 N 1 pz Val( 2p) 1.10936 -0.27738 15 N 1 pz Ryd( 3p) 0.02288 0.83590 16 N 1 pz Ryd( 5p) 0.00040 3.51590 17 N 1 pz Ryd( 4p) 0.00012 1.31725 18 N 1 dxy Ryd( 3d) 0.00000 2.29238 19 N 1 dxy Ryd( 4d) 0.00000 3.35240 20 N 1 dxz Ryd( 3d) 0.00421 2.55795 21 N 1 dxz Ryd( 4d) 0.00009 4.38301 22 N 1 dyz Ryd( 3d) 0.00421 2.55795 23 N 1 dyz Ryd( 4d) 0.00009 4.38301 24 N 1 dx2y2 Ryd( 3d) 0.00000 2.29238 25 N 1 dx2y2 Ryd( 4d) 0.00000 3.35240 26 N 1 dz2 Ryd( 3d) 0.00080 3.59516 27 N 1 dz2 Ryd( 4d) 0.00027 4.57875 28 N 2 S Cor( 1S) 1.99960 -14.20027 29 N 2 S Val( 2S) 1.63111 -0.64799 30 N 2 S Ryd( 4S) 0.00459 1.39994 31 N 2 S Ryd( 3S) 0.00032 0.89161 32 N 2 S Ryd( 5S) 0.00000 34.94319 33 N 2 px Val( 2p) 1.10080 -0.23110 34 N 2 px Ryd( 4p) 0.00235 0.62079 35 N 2 px Ryd( 5p) 0.00001 3.55646 36 N 2 px Ryd( 3p) 0.00001 0.56341 37 N 2 py Val( 2p) 1.10080 -0.23110 38 N 2 py Ryd( 4p) 0.00235 0.62079 39 N 2 py Ryd( 5p) 0.00001 3.55646 40 N 2 py Ryd( 3p) 0.00001 0.56341 41 N 2 pz Val( 2p) 1.21565 -0.17086 42 N 2 pz Ryd( 3p) 0.00216 0.61828 43 N 2 pz Ryd( 5p) 0.00017 3.84742 44 N 2 pz Ryd( 4p) 0.00008 1.23014 45 N 2 dxy Ryd( 3d) 0.00000 1.14258 46 N 2 dxy Ryd( 4d) 0.00000 4.48393 47 N 2 dxz Ryd( 3d) 0.00815 1.38597 48 N 2 dxz Ryd( 4d) 0.00018 4.60728 49 N 2 dyz Ryd( 3d) 0.00815 1.38597 50 N 2 dyz Ryd( 4d) 0.00018 4.60728 51 N 2 dx2y2 Ryd( 3d) 0.00000 1.14258 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.48393 53 N 2 dz2 Ryd( 3d) 0.00628 2.45520 54 N 2 dz2 Ryd( 4d) 0.00013 4.89671 55 O 3 S Cor( 1S) 1.99979 -19.02540 56 O 3 S Val( 2S) 1.74224 -0.93628 57 O 3 S Ryd( 4S) 0.00186 1.82637 58 O 3 S Ryd( 3S) 0.00010 1.15449 59 O 3 S Ryd( 5S) 0.00000 49.42625 60 O 3 px Val( 2p) 1.66715 -0.34742 61 O 3 px Ryd( 3p) 0.00314 0.64139 62 O 3 px Ryd( 5p) 0.00001 4.87314 63 O 3 px Ryd( 4p) 0.00001 0.69558 64 O 3 py Val( 2p) 1.66715 -0.34742 65 O 3 py Ryd( 3p) 0.00314 0.64139 66 O 3 py Ryd( 5p) 0.00001 4.87314 67 O 3 py Ryd( 4p) 0.00001 0.69558 68 O 3 pz Val( 2p) 1.23739 -0.31388 69 O 3 pz Ryd( 3p) 0.00154 0.59328 70 O 3 pz Ryd( 5p) 0.00009 5.40015 71 O 3 pz Ryd( 4p) 0.00005 0.74711 72 O 3 dxy Ryd( 3d) 0.00000 1.76248 73 O 3 dxy Ryd( 4d) 0.00000 6.35338 74 O 3 dxz Ryd( 3d) 0.00352 2.05233 75 O 3 dxz Ryd( 4d) 0.00006 6.75496 76 O 3 dyz Ryd( 3d) 0.00352 2.05233 77 O 3 dyz Ryd( 4d) 0.00006 6.75496 78 O 3 dx2y2 Ryd( 3d) 0.00000 1.76248 79 O 3 dx2y2 Ryd( 4d) 0.00000 6.35338 80 O 3 dz2 Ryd( 3d) 0.00176 2.83097 81 O 3 dz2 Ryd( 4d) 0.00015 7.00507 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.41583 1.99945 4.54925 0.03547 6.58417 N 2 -0.08309 1.99960 5.04836 0.03513 7.08309 O 3 -0.33274 1.99979 6.31393 0.01902 8.33274 ======================================================================= * Total * -0.00000 5.99884 15.91154 0.08962 22.00000 Natural Population -------------------------------------------------------- Core 5.99884 ( 99.9807% of 6) Valence 15.91154 ( 99.4471% of 16) Natural Minimal Basis 21.91038 ( 99.5926% of 22) Natural Rydberg Basis 0.08962 ( 0.4074% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.02)2p( 3.53)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.63)2p( 3.42)3d( 0.02) O 3 [core]2S( 1.74)2p( 4.57)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.27619 0.72381 3 4 0 4 2 2 0.63 2(2) 1.90 20.35320 1.64680 3 4 0 4 2 2 1.41 3(3) 1.90 21.27619 0.72381 3 4 0 4 2 2 0.63 4(1) 1.80 21.27619 0.72381 3 4 0 4 2 2 0.63 5(2) 1.80 20.35320 1.64680 3 4 0 4 2 2 1.41 6(3) 1.80 21.27619 0.72381 3 4 0 4 2 2 0.63 7(1) 1.70 21.27619 0.72381 3 4 0 4 2 2 0.63 8(2) 1.70 20.35320 1.64680 3 4 0 4 2 2 1.41 9(3) 1.70 21.27619 0.72381 3 4 0 4 2 2 0.63 10(1) 1.60 21.27619 0.72381 3 4 0 4 0 2 0.63 11(2) 1.60 21.27619 0.72381 3 4 0 4 0 2 0.63 12(1) 1.50 21.27619 0.72381 3 4 0 4 0 2 0.63 13(2) 1.50 21.27619 0.72381 3 4 0 4 0 2 0.63 14(1) 1.90 21.27619 0.72381 3 4 0 4 2 2 0.63 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99883 ( 99.981% of 6) Valence Lewis 15.27735 ( 95.483% of 16) ================== ============================ Total Lewis 21.27619 ( 96.710% of 22) ----------------------------------------------------- Valence non-Lewis 0.67878 ( 3.085% of 22) Rydberg non-Lewis 0.04503 ( 0.205% of 22) ================== ============================ Total non-Lewis 0.72381 ( 3.290% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99832) BD ( 1) N 1 - N 2 ( 55.85%) 0.7473* N 1 s( 54.59%)p 0.83( 45.38%)d 0.00( 0.03%) -0.0000 -0.7388 -0.0088 -0.0047 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6726 0.0358 -0.0013 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0110 ( 44.15%) 0.6645* N 2 s( 31.36%)p 2.17( 68.11%)d 0.02( 0.52%) -0.0000 -0.5563 0.0642 -0.0034 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8242 0.0414 -0.0057 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0711 -0.0123 2. (1.99681) BD ( 2) N 1 - N 2 ( 53.03%) 0.7282* N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0234 0.0070 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 -0.0064 0.0000 0.0000 0.0000 0.0000 ( 46.97%) 0.6854* N 2 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0137 -0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0771 0.0037 0.0000 0.0000 0.0000 0.0000 3. (1.99681) BD ( 3) N 1 - N 2 ( 53.03%) 0.7282* N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0234 0.0070 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.97%) 0.6854* N 2 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0137 -0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0771 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99828) BD ( 1) N 1 - O 3 ( 50.13%) 0.7080* N 1 s( 45.32%)p 1.21( 54.62%)d 0.00( 0.06%) -0.0000 0.6731 -0.0108 -0.0058 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7367 0.0566 -0.0167 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.0121 ( 49.87%) 0.7062* O 3 s( 24.26%)p 3.11( 75.57%)d 0.01( 0.17%) 0.0000 0.4910 -0.0397 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8686 0.0348 -0.0014 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0120 5. (1.99945) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99959) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 7. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 8. (1.96849) LP ( 1) N 2 s( 68.89%)p 0.45( 31.03%)d 0.00( 0.08%) -0.0008 0.8298 0.0193 -0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5568 -0.0156 -0.0020 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 -0.0001 9. (1.97726) LP ( 1) O 3 s( 75.84%)p 0.32( 24.15%)d 0.00( 0.01%) -0.0004 0.8708 0.0111 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4914 0.0022 0.0053 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0023 10. (1.67069) LP ( 2) O 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0082 -0.0018 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0450 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.67069) LP ( 3) O 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0082 -0.0018 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0450 0.0042 0.0000 0.0000 0.0000 0.0000 12. (0.02010) RY*( 1) N 1 s( 1.45%)p67.74( 98.52%)d 0.02( 0.03%) 0.0000 0.0117 0.1148 -0.0338 0.0089 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0659 -0.9881 -0.0637 -0.0195 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0159 -0.0068 13. (0.00492) RY*( 2) N 1 s( 0.00%)p 1.00( 2.10%)d46.65( 97.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0490 -0.0384 0.1286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9878 -0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00492) RY*( 3) N 1 s( 0.00%)p 1.00( 2.10%)d46.65( 97.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0490 -0.0384 0.1286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9878 -0.0563 0.0000 0.0000 0.0000 0.0000 15. (0.00025) RY*( 4) N 1 s( 27.91%)p 0.12( 3.22%)d 2.47( 68.87%) 0.0000 0.0227 -0.2850 0.3071 0.3210 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0031 -0.0172 -0.0966 -0.1501 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8271 -0.0688 16. (0.00006) RY*( 5) N 1 s( 91.34%)p 0.03( 2.40%)d 0.07( 6.26%) 17. (0.00002) RY*( 6) N 1 s( 5.23%)p17.19( 89.97%)d 0.92( 4.80%) 18. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 19. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 20. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 21. (0.00000) RY*(10) N 1 s( 90.25%)p 0.08( 7.31%)d 0.03( 2.44%) 22. (0.00000) RY*(11) N 1 s( 1.25%)p78.56( 97.87%)d 0.71( 0.88%) 23. (0.00000) RY*(12) N 1 s( 82.34%)p 0.00( 0.01%)d 0.21( 17.65%) 24. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 27. (0.00000) RY*(16) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 28. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 29. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 30. (0.00000) RY*(19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 33. (0.00000) RY*(22) N 1 s( 0.32%)p 2.27( 0.72%)d99.99( 98.97%) 34. (0.00331) RY*( 1) N 2 s( 0.00%)p 1.00( 82.90%)d 0.21( 17.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9093 0.0357 -0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3294 -0.2501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00331) RY*( 2) N 2 s( 0.00%)p 1.00( 82.90%)d 0.21( 17.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9093 0.0357 -0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3294 -0.2501 0.0000 0.0000 0.0000 0.0000 36. (0.00061) RY*( 3) N 2 s( 75.82%)p 0.31( 23.82%)d 0.00( 0.36%) 0.0000 0.0186 0.6441 0.5851 -0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0492 0.1411 -0.4258 -0.1858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0590 -0.0120 37. (0.00031) RY*( 4) N 2 s( 28.21%)p 2.38( 67.05%)d 0.17( 4.74%) -0.0000 -0.0361 -0.1759 0.4985 0.0364 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0478 -0.7903 0.0282 0.2072 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1893 0.1073 38. (0.00012) RY*( 5) N 2 s( 18.52%)p 1.48( 27.37%)d 2.92( 54.11%) 0.0000 0.0132 -0.1228 0.4044 0.0801 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0458 0.1727 0.4823 0.0960 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7204 0.1488 39. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 40. (0.00000) RY*( 7) N 2 s( 99.29%)p 0.00( 0.41%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 42. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 43. (0.00000) RY*(10) N 2 s( 42.44%)p 1.23( 52.33%)d 0.12( 5.23%) 44. (0.00000) RY*(11) N 2 s( 10.74%)p 4.88( 52.41%)d 3.43( 36.85%) 45. (0.00000) RY*(12) N 2 s( 17.72%)p 4.37( 77.37%)d 0.28( 4.91%) 46. (0.00000) RY*(13) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 12.19%)d 7.20( 87.81%) 49. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 5.54%)d17.04( 94.46%) 50. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 12.19%)d 7.20( 87.81%) 51. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 5.54%)d17.04( 94.46%) 52. (0.00000) RY*(19) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(20) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 55. (0.00000) RY*(22) N 2 s( 7.01%)p 0.01( 0.09%)d13.25( 92.90%) 56. (0.00319) RY*( 1) O 3 s( 0.00%)p 1.00( 94.88%)d 0.05( 5.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9736 0.0109 -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2044 0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00319) RY*( 2) O 3 s( 0.00%)p 1.00( 94.88%)d 0.05( 5.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9736 0.0109 -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2044 0.0972 0.0000 0.0000 0.0000 0.0000 58. (0.00046) RY*( 3) O 3 s( 23.68%)p 3.22( 76.15%)d 0.01( 0.17%) 0.0000 0.0209 0.4591 -0.1594 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0449 -0.8637 0.1160 -0.0073 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0114 -0.0392 59. (0.00022) RY*( 4) O 3 s( 51.90%)p 0.75( 39.04%)d 0.17( 9.05%) 0.0000 0.0072 -0.4003 0.5989 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.3721 -0.3652 -0.3444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2640 0.1442 60. (0.00001) RY*( 5) O 3 s( 13.40%)p 6.43( 86.10%)d 0.04( 0.51%) 61. (0.00001) RY*( 6) O 3 s( 56.65%)p 0.35( 19.71%)d 0.42( 23.65%) 62. (0.00001) RY*( 7) O 3 s( 18.73%)p 0.33( 6.19%)d 4.01( 75.08%) 63. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 65. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*(11) O 3 s( 28.20%)p 2.55( 71.79%)d 0.00( 0.00%) 67. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*(13) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*(14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 70. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 4.42%)d21.61( 95.58%) 71. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 72. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 4.42%)d21.61( 95.58%) 73. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 74. (0.00000) RY*(19) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY*(20) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY*(21) O 3 s( 99.90%)p 0.00( 0.08%)d 0.00( 0.03%) 77. (0.00000) RY*(22) O 3 s( 7.44%)p 0.16( 1.22%)d12.28( 91.34%) 78. (0.01538) BD*( 1) N 1 - N 2 ( 44.15%) 0.6645* N 1 s( 54.59%)p 0.83( 45.38%)d 0.00( 0.03%) 0.0000 0.7388 0.0088 0.0047 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6726 -0.0358 0.0013 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0110 ( 55.85%) -0.7473* N 2 s( 31.36%)p 2.17( 68.11%)d 0.02( 0.52%) 0.0000 0.5563 -0.0642 0.0034 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8242 -0.0414 0.0057 -0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0711 0.0123 79. (0.32108) BD*( 2) N 1 - N 2 ( 46.97%) 0.6854* N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 0.0234 -0.0070 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0254 0.0064 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.03%) -0.7282* N 2 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9969 0.0137 0.0034 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0771 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 80. (0.32108) BD*( 3) N 1 - N 2 ( 46.97%) 0.6854* N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 0.0234 -0.0070 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0254 0.0064 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.03%) -0.7282* N 2 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9969 0.0137 0.0034 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0771 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 81. (0.02123) BD*( 1) N 1 - O 3 ( 49.87%) 0.7062* N 1 s( 45.32%)p 1.21( 54.62%)d 0.00( 0.06%) 0.0000 -0.6731 0.0108 0.0058 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7367 -0.0566 0.0167 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0219 -0.0121 ( 50.13%) -0.7080* O 3 s( 24.26%)p 3.11( 75.57%)d 0.01( 0.17%) -0.0000 -0.4910 0.0397 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8686 -0.0348 0.0014 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0392 -0.0120 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) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 8. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 79. BD*( 2) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 80. BD*( 3) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 12. RY*( 1) N 1 0.53 2.23 0.031 1. BD ( 1) N 1 - N 2 / 81. BD*( 1) N 1 - O 3 4.09 1.71 0.075 2. BD ( 2) N 1 - N 2 / 57. RY*( 2) O 3 2.57 1.28 0.051 2. BD ( 2) N 1 - N 2 / 79. BD*( 2) N 1 - N 2 3.35 0.45 0.038 3. BD ( 3) N 1 - N 2 / 56. RY*( 1) O 3 2.57 1.28 0.051 3. BD ( 3) N 1 - N 2 / 80. BD*( 3) N 1 - N 2 3.35 0.45 0.038 4. BD ( 1) N 1 - O 3 / 12. RY*( 1) N 1 0.71 2.19 0.035 4. BD ( 1) N 1 - O 3 / 36. RY*( 3) N 2 1.12 3.05 0.052 4. BD ( 1) N 1 - O 3 / 78. BD*( 1) N 1 - N 2 4.54 1.98 0.085 5. CR ( 1) N 1 / 37. RY*( 4) N 2 2.01 15.31 0.156 5. CR ( 1) N 1 / 58. RY*( 3) O 3 0.74 15.39 0.095 5. CR ( 1) N 1 / 78. BD*( 1) N 1 - N 2 1.01 15.17 0.111 6. CR ( 1) N 2 / 12. RY*( 1) N 1 5.08 15.18 0.249 6. CR ( 1) N 2 / 81. BD*( 1) N 1 - O 3 6.22 14.65 0.271 7. CR ( 1) O 3 / 12. RY*( 1) N 1 3.37 20.00 0.233 7. CR ( 1) O 3 / 78. BD*( 1) N 1 - N 2 3.81 19.80 0.246 8. LP ( 1) N 2 / 12. RY*( 1) N 1 15.09 1.62 0.140 8. LP ( 1) N 2 / 16. RY*( 5) N 1 0.97 5.75 0.067 8. LP ( 1) N 2 / 22. RY*( 11) N 1 1.88 4.35 0.081 8. LP ( 1) N 2 / 81. BD*( 1) N 1 - O 3 17.56 1.10 0.124 9. LP ( 1) O 3 / 12. RY*( 1) N 1 10.55 1.83 0.124 9. LP ( 1) O 3 / 22. RY*( 11) N 1 1.09 4.56 0.063 9. LP ( 1) O 3 / 78. BD*( 1) N 1 - N 2 17.41 1.63 0.150 10. LP ( 2) O 3 / 13. RY*( 2) N 1 3.65 2.77 0.098 10. LP ( 2) O 3 / 26. RY*( 15) N 1 0.72 0.91 0.025 10. LP ( 2) O 3 / 48. RY*( 15) N 2 0.95 1.56 0.038 10. LP ( 2) O 3 / 56. RY*( 1) O 3 0.60 1.12 0.025 10. LP ( 2) O 3 / 70. RY*( 15) O 3 0.71 2.36 0.040 10. LP ( 2) O 3 / 80. BD*( 3) N 1 - N 2 94.41 0.29 0.149 11. LP ( 3) O 3 / 14. RY*( 3) N 1 3.65 2.77 0.098 11. LP ( 3) O 3 / 18. RY*( 7) N 1 0.72 0.91 0.025 11. LP ( 3) O 3 / 50. RY*( 17) N 2 0.95 1.56 0.038 11. LP ( 3) O 3 / 57. RY*( 2) O 3 0.60 1.12 0.025 11. LP ( 3) O 3 / 72. RY*( 17) O 3 0.71 2.36 0.040 11. LP ( 3) O 3 / 79. BD*( 2) N 1 - N 2 94.41 0.29 0.149 79. BD*( 2) N 1 - N 2 / 14. RY*( 3) N 1 1.37 2.48 0.129 79. BD*( 2) N 1 - N 2 / 18. RY*( 7) N 1 0.86 0.62 0.051 79. BD*( 2) N 1 - N 2 / 35. RY*( 2) N 2 1.76 0.92 0.089 79. BD*( 2) N 1 - N 2 / 50. RY*( 17) N 2 1.70 1.27 0.104 79. BD*( 2) N 1 - N 2 / 57. RY*( 2) O 3 0.75 0.82 0.055 80. BD*( 3) N 1 - N 2 / 13. RY*( 2) N 1 1.37 2.48 0.129 80. BD*( 3) N 1 - N 2 / 26. RY*( 15) N 1 0.86 0.62 0.051 80. BD*( 3) N 1 - N 2 / 34. RY*( 1) N 2 1.76 0.92 0.089 80. BD*( 3) N 1 - N 2 / 48. RY*( 15) N 2 1.70 1.27 0.104 80. BD*( 3) N 1 - N 2 / 56. RY*( 1) O 3 0.75 0.82 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2O) 1. BD ( 1) N 1 - N 2 1.99832 -1.25855 81(g),12(g) 2. BD ( 2) N 1 - N 2 1.99681 -0.50806 79(g),57(v) 3. BD ( 3) N 1 - N 2 1.99681 -0.50806 80(g),56(v) 4. BD ( 1) N 1 - O 3 1.99828 -1.21335 78(g),36(v),12(g) 5. CR ( 1) N 1 1.99945 -14.40183 37(v),78(g),58(v) 6. CR ( 1) N 2 1.99959 -14.20220 81(v),12(v) 7. CR ( 1) O 3 1.99979 -19.02662 78(v),12(v) 8. LP ( 1) N 2 1.96849 -0.64653 81(v),12(v),22(v),16(v) 9. LP ( 1) O 3 1.97726 -0.85666 78(v),12(v),22(v) 10. LP ( 2) O 3 1.67069 -0.34838 80(v),13(v),48(r),26(v) 70(g),56(g) 11. LP ( 3) O 3 1.67069 -0.34838 79(v),14(v),50(r),18(v) 72(g),57(g) 12. RY*( 1) N 1 0.02010 0.97410 13. RY*( 2) N 1 0.00492 2.42082 14. RY*( 3) N 1 0.00492 2.42082 15. RY*( 4) N 1 0.00025 8.39595 16. RY*( 5) N 1 0.00006 5.10808 17. RY*( 6) N 1 0.00002 1.15867 18. RY*( 7) N 1 0.00000 0.55999 19. RY*( 8) N 1 0.00000 2.68212 20. RY*( 9) N 1 0.00000 1.39383 21. RY*( 10) N 1 0.00000 0.56162 22. RY*( 11) N 1 0.00000 3.70366 23. RY*( 12) N 1 0.00000 24.56804 24. RY*( 13) N 1 0.00000 2.29238 25. RY*( 14) N 1 0.00000 3.35240 26. RY*( 15) N 1 0.00000 0.55999 27. RY*( 16) N 1 0.00000 4.49150 28. RY*( 17) N 1 0.00000 2.68212 29. RY*( 18) N 1 0.00000 4.49150 30. RY*( 19) N 1 0.00000 2.29238 31. RY*( 20) N 1 0.00000 3.35240 32. RY*( 21) N 1 0.00000 1.39383 33. RY*( 22) N 1 0.00000 4.55341 34. RY*( 1) N 2 0.00331 0.86539 35. RY*( 2) N 2 0.00331 0.86539 36. RY*( 3) N 2 0.00061 1.83420 37. RY*( 4) N 2 0.00031 0.90547 38. RY*( 5) N 2 0.00012 2.87889 39. RY*( 6) N 2 0.00000 0.54698 40. RY*( 7) N 2 0.00000 34.86186 41. RY*( 8) N 2 0.00000 3.57807 42. RY*( 9) N 2 0.00000 0.54698 43. RY*( 10) N 2 0.00000 1.49564 44. RY*( 11) N 2 0.00000 2.51860 45. RY*( 12) N 2 0.00000 1.03974 46. RY*( 13) N 2 0.00000 1.14258 47. RY*( 14) N 2 0.00000 4.48393 48. RY*( 15) N 2 0.00000 1.21488 49. RY*( 16) N 2 0.00000 4.52768 50. RY*( 17) N 2 0.00000 1.21488 51. RY*( 18) N 2 0.00000 4.52768 52. RY*( 19) N 2 0.00000 1.14258 53. RY*( 20) N 2 0.00000 4.48393 54. RY*( 21) N 2 0.00000 3.57807 55. RY*( 22) N 2 0.00000 4.70944 56. RY*( 1) O 3 0.00319 0.76923 57. RY*( 2) O 3 0.00319 0.76923 58. RY*( 3) O 3 0.00046 0.99200 59. RY*( 4) O 3 0.00022 1.72045 60. RY*( 5) O 3 0.00001 1.27160 61. RY*( 6) O 3 0.00001 2.43414 62. RY*( 7) O 3 0.00001 2.44188 63. RY*( 8) O 3 0.00000 4.87922 64. RY*( 9) O 3 0.00000 0.67580 65. RY*( 10) O 3 0.00000 4.87947 66. RY*( 11) O 3 0.00000 4.24801 67. RY*( 12) O 3 0.00000 0.67590 68. RY*( 13) O 3 0.00000 1.76248 69. RY*( 14) O 3 0.00000 6.35338 70. RY*( 15) O 3 0.00000 2.01374 71. RY*( 16) O 3 0.00000 6.68002 72. RY*( 17) O 3 0.00000 2.01374 73. RY*( 18) O 3 0.00000 6.68037 74. RY*( 19) O 3 0.00000 1.76248 75. RY*( 20) O 3 0.00000 6.35338 76. RY*( 21) O 3 0.00000 49.43460 77. RY*( 22) O 3 0.00000 6.42273 78. BD*( 1) N 1 - N 2 0.01538 0.76918 79. BD*( 2) N 1 - N 2 0.32108 -0.05541 35(g),50(g),14(g),18(g) 57(v) 80. BD*( 3) N 1 - N 2 0.32108 -0.05541 34(g),48(g),13(g),26(g) 56(v) 81. BD*( 1) N 1 - O 3 0.02123 0.44866 ------------------------------- Total Lewis 21.27619 ( 96.7100%) Valence non-Lewis 0.67878 ( 3.0854%) Rydberg non-Lewis 0.04503 ( 0.2047%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\N2O1\ESSELMAN\05-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\ON2 nitrous oxide\\0,1\N\N,1,1.121813\O,1,1.187685,2,180.\\Version=ES64L-G16RevC.0 1\State=1-SG\HF=-184.7243036\RMSD=1.032e-09\Dipole=0.,0.,0.0398375\Qua drupole=0.9570862,0.9570862,-1.9141725,0.,0.,0.\PG=C*V [C*(N1N1O1)]\\@ The archive entry for this job was punched. EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 1 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 06:36:55 2026.