Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112128/Gau-4699.inp" -scrdir="/scratch/webmo-13362/112128/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------- CH3ON formamide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.36223 B2 1.21585 B3 1.10891 B4 1.01113 B5 1.00887 A1 124.96531 A2 111.92786 A3 119.12832 A4 121.84535 D1 180. D2 0. D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362231 3 8 0 0.996386 0.000000 2.059009 4 1 0 -1.028686 0.000000 1.776341 5 1 0 0.883251 0.000000 -0.492183 6 1 0 -0.857012 0.000000 -0.532309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362231 0.000000 3 O 2.287423 1.215847 0.000000 4 H 2.052701 1.108910 2.044704 0.000000 5 H 1.011126 2.054016 2.553699 2.966766 0.000000 6 H 1.008872 2.079364 3.185909 2.315025 1.740725 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.940873 -0.564711 0.000000 2 6 0 0.000000 0.420394 0.000000 3 8 0 1.201796 0.236083 0.000000 4 1 0 -0.457880 1.430358 0.000000 5 1 0 -0.642090 -1.530684 0.000000 6 1 0 -1.928284 -0.357727 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3401846 11.2789492 9.7755694 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 0.4173511460D+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 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 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 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 **** 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 **** There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0054327074 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 51 RedAO= T EigKep= 7.61D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1779582. 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) = -169.888843008 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11690 -14.36575 -10.28954 -1.03157 -0.90936 Alpha occ. eigenvalues -- -0.62727 -0.55756 -0.47938 -0.40993 -0.40083 Alpha occ. eigenvalues -- -0.27243 -0.25479 Alpha virt. eigenvalues -- 0.02974 0.07210 0.10848 0.16331 0.26883 Alpha virt. eigenvalues -- 0.34260 0.53536 0.55334 0.64888 0.67854 Alpha virt. eigenvalues -- 0.69595 0.71108 0.83960 0.86043 0.87034 Alpha virt. eigenvalues -- 0.88559 1.00652 1.07508 1.21267 1.29134 Alpha virt. eigenvalues -- 1.37540 1.47462 1.51611 1.68472 1.77737 Alpha virt. eigenvalues -- 1.85083 1.86871 2.03407 2.10009 2.27213 Alpha virt. eigenvalues -- 2.29121 2.48725 2.63073 2.66340 2.90944 Alpha virt. eigenvalues -- 3.00655 3.73566 3.86149 4.18144 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11690 -14.36575 -10.28954 -1.03157 -0.90936 1 1 N 1S -0.00001 0.99260 -0.00018 -0.06089 -0.18945 2 2S 0.00000 0.03485 -0.00009 0.12566 0.39765 3 2PX -0.00003 -0.00011 -0.00019 0.03743 0.00259 4 2PY 0.00009 -0.00006 -0.00033 0.02383 0.02067 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00020 0.00466 0.00140 0.11824 0.40284 7 3PX 0.00057 0.00006 -0.00079 0.02489 -0.00493 8 3PY -0.00058 0.00003 0.00066 0.00464 0.00552 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 -0.00843 -0.00037 0.00727 0.00809 11 4YY 0.00008 -0.00843 -0.00046 0.00402 0.00911 12 4ZZ -0.00001 -0.00846 -0.00002 -0.00604 -0.01706 13 4XY 0.00002 -0.00005 -0.00036 0.00444 -0.00466 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 0.00004 0.99279 -0.13022 -0.03341 17 2S 0.00054 0.00023 0.04819 0.25723 0.06866 18 2PX -0.00005 -0.00021 0.00024 0.14374 -0.19529 19 2PY -0.00005 -0.00027 -0.00053 -0.05361 -0.07726 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00301 -0.00066 -0.00668 0.07404 0.01358 22 3PX -0.00283 0.00024 0.00267 -0.02181 -0.01110 23 3PY 0.00102 0.00017 -0.00141 0.02667 0.00693 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00087 0.00009 -0.00841 0.02015 -0.00819 26 4YY -0.00006 0.00009 -0.00927 -0.01456 0.01273 27 4ZZ -0.00001 -0.00001 -0.00983 -0.02202 -0.00314 28 4XY 0.00015 0.00007 0.00007 -0.00541 0.01798 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99277 0.00000 -0.00015 -0.17976 0.08330 32 2S 0.02576 0.00003 0.00036 0.39017 -0.18683 33 2PX -0.00121 0.00002 0.00000 -0.15513 0.04638 34 2PY 0.00015 0.00001 -0.00002 0.01838 -0.02163 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01352 -0.00007 -0.00279 0.36283 -0.16317 37 3PX -0.00152 0.00006 0.00185 -0.05395 0.00495 38 3PY 0.00013 0.00002 -0.00011 0.00058 -0.00860 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00754 -0.00006 -0.00021 0.01080 -0.00053 41 4YY -0.00807 0.00000 0.00022 -0.00941 0.00115 42 4ZZ -0.00808 0.00002 0.00033 -0.00670 0.00087 43 4XY -0.00007 -0.00004 0.00005 -0.00227 0.00283 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00002 -0.00001 -0.00027 0.03213 0.01956 47 2S -0.00062 0.00004 0.00279 -0.01682 0.00304 48 5 H 1S -0.00014 0.00030 0.00015 0.02944 0.11261 49 2S -0.00026 -0.00059 0.00035 -0.00086 0.00287 50 6 H 1S 0.00018 0.00030 -0.00020 0.02661 0.12151 51 2S 0.00000 -0.00057 -0.00018 0.00145 0.00453 6 7 8 9 10 O O O O O Eigenvalues -- -0.62727 -0.55756 -0.47938 -0.40993 -0.40083 1 1 N 1S 0.04466 0.00083 -0.01406 -0.00493 0.00000 2 2S -0.09793 -0.00038 0.03248 0.01198 0.00000 3 2PX 0.14938 0.43546 -0.00546 0.12394 0.00000 4 2PY 0.31001 -0.12501 0.34209 -0.05019 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.31104 6 3S -0.13511 0.00325 0.05415 0.01351 0.00000 7 3PX 0.07197 0.21347 0.00087 0.05122 0.00000 8 3PY 0.13931 -0.06913 0.18751 -0.00945 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21325 10 4XX -0.00573 -0.01483 0.00936 -0.01515 0.00000 11 4YY -0.00215 0.00870 -0.01853 0.01218 0.00000 12 4ZZ 0.00365 0.00096 -0.00026 0.00027 0.00000 13 4XY 0.01359 0.00430 0.00390 -0.00285 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00763 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00772 16 2 C 1S -0.13305 -0.01717 0.04771 0.03848 0.00000 17 2S 0.28819 0.04500 -0.10326 -0.10483 0.00000 18 2PX -0.20379 -0.01379 -0.10655 -0.31421 0.00000 19 2PY 0.05962 -0.23500 -0.33484 0.14865 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37641 21 3S 0.20791 0.01307 -0.15029 -0.04693 0.00000 22 3PX -0.06895 0.01143 -0.00124 -0.04014 0.00000 23 3PY 0.04279 -0.04884 -0.09910 0.03223 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.19498 25 4XX -0.01071 -0.01597 0.01270 -0.00525 0.00000 26 4YY 0.00494 0.01076 -0.01150 0.02082 0.00000 27 4ZZ -0.01268 -0.00273 0.00179 0.00591 0.00000 28 4XY 0.00030 0.00702 0.01414 0.00283 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00783 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01247 31 3 O 1S 0.06129 0.02948 -0.05162 -0.08374 0.00000 32 2S -0.14201 -0.06230 0.10784 0.16896 0.00000 33 2PX -0.05075 -0.06021 0.12617 0.49511 0.00000 34 2PY 0.02534 -0.09506 -0.18562 -0.00928 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35513 36 3S -0.15140 -0.10824 0.20889 0.37040 0.00000 37 3PX -0.03915 -0.02542 0.05408 0.26421 0.00000 38 3PY 0.01246 -0.04895 -0.09764 -0.00011 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.21004 40 4XX 0.00794 0.00878 -0.01002 -0.03727 0.00000 41 4YY -0.00052 -0.00001 -0.00711 -0.00062 0.00000 42 4ZZ -0.00127 0.00069 -0.00190 -0.00055 0.00000 43 4XY -0.00373 0.00728 0.01651 -0.00054 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02597 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00285 46 4 H 1S 0.16055 -0.08078 -0.19448 0.11664 0.00000 47 2S 0.05985 -0.05809 -0.13290 0.13043 0.00000 48 5 H 1S -0.16487 0.13148 -0.19048 0.07234 0.00000 49 2S -0.05765 0.05437 -0.10626 0.07006 0.00000 50 6 H 1S -0.08329 -0.25353 0.06307 -0.09523 0.00000 51 2S -0.02829 -0.12386 0.03576 -0.07638 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.27243 -0.25479 0.02974 0.07210 0.10848 1 1 N 1S 0.00000 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0.00000 0.00000 47 2S 0.00689 0.00025 0.00162 0.00000 0.00000 48 5 H 1S 0.00025 0.00000 -0.00002 0.00000 0.00000 49 2S 0.00129 0.00014 -0.00039 0.00000 0.00000 50 6 H 1S -0.00004 0.00000 -0.00003 0.00000 0.00000 51 2S -0.00037 0.00005 -0.00038 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07829 32 2S -0.04225 0.50435 33 2PX 0.00000 0.00000 0.59667 34 2PY 0.00000 0.00000 0.00000 0.79669 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59752 36 3S -0.04002 0.43598 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.15403 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.26875 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.19834 40 4XX -0.00034 -0.00542 0.00000 0.00000 0.00000 41 4YY -0.00039 -0.00527 0.00000 0.00000 0.00000 42 4ZZ -0.00045 -0.00340 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00006 -0.00012 -0.00028 0.00000 47 2S 0.00002 -0.00115 -0.00323 -0.00913 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00015 -0.00050 0.00143 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00001 0.00029 0.00008 0.00000 36 37 38 39 40 36 3S 0.74902 37 3PX 0.00000 0.16167 38 3PY 0.00000 0.00000 0.36310 39 3PZ 0.00000 0.00000 0.00000 0.26391 40 4XX -0.01972 0.00000 0.00000 0.00000 0.00361 41 4YY -0.00769 0.00000 0.00000 0.00000 0.00002 42 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00006 -0.00118 -0.00610 0.00000 -0.00004 47 2S 0.00740 -0.00659 -0.03431 0.00000 -0.00084 48 5 H 1S -0.00017 -0.00043 0.00007 0.00000 0.00000 49 2S 0.00147 -0.00210 0.00750 0.00000 -0.00012 50 6 H 1S 0.00001 0.00010 0.00002 0.00000 0.00000 51 2S -0.00006 0.00211 0.00070 0.00000 0.00004 41 42 43 44 45 41 4YY 0.00049 42 4ZZ 0.00011 0.00025 43 4XY 0.00000 0.00000 0.00168 44 4XZ 0.00000 0.00000 0.00000 0.00214 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 46 4 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 47 2S -0.00015 -0.00010 -0.00033 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 0.00005 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00000 0.00001 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22144 47 2S 0.12816 0.22489 48 5 H 1S 0.00000 0.00052 0.20044 49 2S 0.00065 0.00662 0.05890 0.06279 50 6 H 1S -0.00002 0.00005 -0.00099 -0.00569 0.20331 51 2S 0.00036 0.00570 -0.00674 -0.00520 0.06267 51 51 2S 0.06099 Gross orbital populations: 1 1 1 N 1S 1.99153 2 2S 0.77021 3 2PX 0.79867 4 2PY 0.80196 5 2PZ 0.97762 6 3S 0.79086 7 3PX 0.39423 8 3PY 0.38902 9 3PZ 0.76210 10 4XX 0.02048 11 4YY 0.01812 12 4ZZ -0.02466 13 4XY 0.00547 14 4XZ 0.00139 15 4YZ 0.00124 16 2 C 1S 1.99173 17 2S 0.72668 18 2PX 0.73941 19 2PY 0.72869 20 2PZ 0.50453 21 3S 0.34938 22 3PX 0.06218 23 3PY 0.17234 24 3PZ 0.29326 25 4XX 0.01699 26 4YY 0.00503 27 4ZZ -0.03050 28 4XY 0.04859 29 4XZ 0.02423 30 4YZ 0.00453 31 3 O 1S 1.99261 32 2S 0.90740 33 2PX 0.91510 34 2PY 1.10528 35 2PZ 0.85576 36 3S 1.01765 37 3PX 0.42873 38 3PY 0.66278 39 3PZ 0.56493 40 4XX 0.00153 41 4YY -0.01280 42 4ZZ -0.00870 43 4XY 0.00694 44 4XZ 0.01019 45 4YZ 0.00024 46 4 H 1S 0.53523 47 2S 0.36214 48 5 H 1S 0.49821 49 2S 0.15796 50 6 H 1S 0.50329 51 2S 0.16021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.084869 0.255184 -0.086965 -0.125805 0.282469 0.288489 2 C 0.255184 4.423038 0.605215 0.362849 -0.003834 -0.005366 3 O -0.086965 0.605215 7.974955 -0.056215 0.007352 0.003284 4 H -0.125805 0.362849 -0.056215 0.702663 0.007794 0.006088 5 H 0.282469 -0.003834 0.007352 0.007794 0.381025 -0.018631 6 H 0.288489 -0.005366 0.003284 0.006088 -0.018631 0.389634 Mulliken charges: 1 1 N -0.698241 2 C 0.362913 3 O -0.447626 4 H 0.102626 5 H 0.343825 6 H 0.336503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017913 2 C 0.465539 3 O -0.447626 Electronic spatial extent (au): = 146.0634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7522 Y= -0.7697 Z= 0.0000 Tot= 3.8303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6870 YY= -14.6068 ZZ= -18.4043 XY= -0.0238 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7877 YY= 2.2926 ZZ= -1.5049 XY= -0.0238 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0244 YYY= -5.1041 ZZZ= 0.0000 XYY= -1.5959 XXY= -2.2784 XXZ= 0.0000 XZZ= 1.5480 YZZ= 0.2886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3603 YYYY= -40.1941 ZZZZ= -15.5472 XXXY= -13.2164 XXXZ= 0.0000 YYYX= -12.2070 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.6023 XXZZ= -21.1377 YYZZ= -11.3738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.4049 N-N= 7.100543270739D+01 E-N=-5.399104775205D+02 KE= 1.683585536979D+02 Symmetry A' KE= 1.613350039149D+02 Symmetry A" KE= 7.023549783065D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.116897 29.029066 2 O -14.365748 21.954931 3 O -10.289545 15.883699 4 O -1.031573 2.544430 5 O -0.909359 2.093378 6 O -0.627267 1.642037 7 O -0.557555 1.391052 8 O -0.479379 1.582816 9 O -0.409928 2.285380 10 O -0.400834 1.529146 11 O -0.272431 1.982628 12 O -0.254791 2.260714 13 V 0.029738 2.015216 14 V 0.072099 1.177709 15 V 0.108481 1.038009 16 V 0.163313 1.282644 17 V 0.268828 1.431640 18 V 0.342601 2.227673 19 V 0.535363 1.978386 20 V 0.553339 1.887433 21 V 0.648880 1.952642 22 V 0.678544 2.358500 23 V 0.695953 3.186295 24 V 0.711076 2.713321 25 V 0.839595 2.392439 26 V 0.860430 2.744358 27 V 0.870341 3.023692 28 V 0.885592 3.171408 29 V 1.006518 3.511543 30 V 1.075079 2.995726 31 V 1.212672 2.466441 32 V 1.291339 2.726403 33 V 1.375398 2.587833 34 V 1.474618 2.645948 35 V 1.516108 2.547098 36 V 1.684720 2.880742 37 V 1.777371 2.890340 38 V 1.850828 2.909589 39 V 1.868710 3.402052 40 V 2.034067 3.304878 41 V 2.100092 3.923982 42 V 2.272131 3.753355 43 V 2.291214 3.531611 44 V 2.487250 4.203416 45 V 2.630726 3.866623 46 V 2.663396 4.485913 47 V 2.909443 4.707795 48 V 3.006547 4.926306 49 V 3.735659 9.918734 50 V 3.861493 10.464475 51 V 4.181435 10.070028 Total kinetic energy from orbitals= 1.683585536979D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112128/Gau-4700.EIn" output file "/scratch/webmo-13362/112128/Gau-4700.EOu" message file "/scratch/webmo-13362/112128/Gau-4700.EMs" fchk file "/scratch/webmo-13362/112128/Gau-4700.EFC" mat. el file "/scratch/webmo-13362/112128/Gau-4700.EUF" Writing Wrt12E file "/scratch/webmo-13362/112128/Gau-4700.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1326 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH3ON formamide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.36570 2 N 1 s Val( 2s) 1.35610 -0.48052 3 N 1 s Ryd( 3s) 0.00070 1.24120 4 N 1 s Ryd( 4s) 0.00003 3.72219 5 N 1 px Val( 2p) 1.37802 -0.22688 6 N 1 px Ryd( 3p) 0.00167 1.01618 7 N 1 py Val( 2p) 1.37987 -0.22770 8 N 1 py Ryd( 3p) 0.00164 0.93380 9 N 1 pz Val( 2p) 1.74469 -0.26484 10 N 1 pz Ryd( 3p) 0.00297 0.70400 11 N 1 dxy Ryd( 3d) 0.00114 2.29115 12 N 1 dxz Ryd( 3d) 0.00016 1.72685 13 N 1 dyz Ryd( 3d) 0.00022 1.74101 14 N 1 dx2y2 Ryd( 3d) 0.00119 2.28283 15 N 1 dz2 Ryd( 3d) 0.00152 2.10560 16 C 2 s Cor( 1s) 2.00000 -10.28952 17 C 2 s Val( 2s) 0.87535 -0.12439 18 C 2 s Ryd( 3s) 0.00735 1.06884 19 C 2 s Ryd( 4s) 0.00023 3.58717 20 C 2 px Val( 2p) 0.78311 0.06227 21 C 2 px Ryd( 3p) 0.01598 0.62439 22 C 2 py Val( 2p) 1.01235 -0.03327 23 C 2 py Ryd( 3p) 0.00426 0.71132 24 C 2 pz Val( 2p) 0.78474 -0.11556 25 C 2 pz Ryd( 3p) 0.00154 0.53649 26 C 2 dxy Ryd( 3d) 0.00429 2.44775 27 C 2 dxz Ryd( 3d) 0.00282 2.11953 28 C 2 dyz Ryd( 3d) 0.00057 1.82065 29 C 2 dx2y2 Ryd( 3d) 0.00165 2.38316 30 C 2 dz2 Ryd( 3d) 0.00060 2.21634 31 O 3 s Cor( 1s) 2.00000 -19.11674 32 O 3 s Val( 2s) 1.71045 -0.65271 33 O 3 s Ryd( 3s) 0.00115 1.72989 34 O 3 s Ryd( 4s) 0.00003 3.52074 35 O 3 px Val( 2p) 1.57498 -0.25279 36 O 3 px Ryd( 3p) 0.00044 1.21157 37 O 3 py Val( 2p) 1.84127 -0.23515 38 O 3 py Ryd( 3p) 0.00197 1.13242 39 O 3 pz Val( 2p) 1.45771 -0.22406 40 O 3 pz Ryd( 3p) 0.00065 1.00979 41 O 3 dxy Ryd( 3d) 0.00367 2.14845 42 O 3 dxz Ryd( 3d) 0.00383 2.02014 43 O 3 dyz Ryd( 3d) 0.00010 1.84295 44 O 3 dx2y2 Ryd( 3d) 0.00421 2.41337 45 O 3 dz2 Ryd( 3d) 0.00127 2.05634 46 H 4 s Val( 1s) 0.85806 0.02641 47 H 4 s Ryd( 2s) 0.00398 0.62727 48 H 5 s Val( 1s) 0.58066 0.13796 49 H 5 s Ryd( 2s) 0.00304 0.56946 50 H 6 s Val( 1s) 0.58622 0.12888 51 H 6 s Ryd( 2s) 0.00158 0.54718 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.86991 2.00000 5.85868 0.01123 7.86991 C 2 0.50516 2.00000 3.45555 0.03929 5.49484 O 3 -0.60172 2.00000 6.58441 0.01731 8.60172 H 4 0.13796 0.00000 0.85806 0.00398 0.86204 H 5 0.41630 0.00000 0.58066 0.00304 0.58370 H 6 0.41221 0.00000 0.58622 0.00158 0.58779 ==================================================================== * Total * 0.00000 6.00000 17.92358 0.07642 24.00000 Natural Population --------------------------------------------------------- Core 6.00000 ( 99.9999% of 6) Valence 17.92358 ( 99.5755% of 18) Natural Minimal Basis 23.92358 ( 99.6816% of 24) Natural Rydberg Basis 0.07642 ( 0.3184% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.36)2p( 4.50)3p( 0.01) C 2 [core]2s( 0.88)2p( 2.58)3s( 0.01)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.71)2p( 4.87)3d( 0.01) H 4 1s( 0.86) H 5 1s( 0.58) H 6 1s( 0.59) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 21.45216 2.54784 3 4 0 5 4 4 2 2 1.85 23.25854 0.74146 3 6 0 3 1 1 3 2 1.74 23.54296 0.45704 3 6 0 3 0 1 4 2 1.47 23.54296 0.45704 3 6 0 3 0 1 5 2 1.46 23.00592 0.99408 3 5 0 4 0 1 6 2 1.43 23.00592 0.99408 3 5 0 4 0 1 7 2 1.42 22.43898 1.56102 3 4 0 5 0 2 8 2 1.41 21.86249 2.13751 3 3 0 6 0 3 9 2 1.74 23.54296 0.45704 3 6 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 6.00000 (100.000% of 6) Valence Lewis 17.54297 ( 97.461% of 18) ================== ============================= Total Lewis 23.54296 ( 98.096% of 24) ----------------------------------------------------- Valence non-Lewis 0.41429 ( 1.726% of 24) Rydberg non-Lewis 0.04275 ( 0.178% of 24) ================== ============================= Total non-Lewis 0.45704 ( 1.904% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (2.00000) CR ( 1) C 2 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 3. (2.00000) CR ( 1) O 3 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 4. (1.74673) LP ( 1) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0320 0.0000 0.0063 0.0103 0.0000 0.0000 5. (1.98313) LP ( 1) O 3 s( 60.03%)p 0.67( 39.92%)d 0.00( 0.05%) 0.0000 0.7747 0.0121 -0.0006 0.6235 0.0007 -0.1022 -0.0003 0.0000 0.0000 0.0048 0.0000 0.0000 -0.0175 0.0118 6. (1.85126) LP ( 2) O 3 s( 0.01%)p 1.00( 99.80%)d 0.00( 0.19%) 0.0000 0.0060 -0.0058 -0.0014 0.1544 0.0021 0.9869 0.0103 0.0000 0.0000 -0.0427 0.0000 0.0000 -0.0111 0.0001 7. (1.99752) BD ( 1) N 1- C 2 ( 62.72%) 0.7919* N 1 s( 39.05%)p 1.56( 60.86%)d 0.00( 0.09%) 0.0000 0.6249 -0.0033 0.0033 0.5336 0.0112 0.5687 0.0164 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0010 -0.0194 ( 37.28%) 0.6106* C 2 s( 32.17%)p 2.10( 67.69%)d 0.00( 0.14%) 0.0000 0.5664 -0.0299 0.0061 -0.5248 -0.0311 -0.6319 -0.0352 0.0000 0.0000 0.0328 0.0000 0.0000 -0.0026 -0.0167 8. (1.99177) BD ( 1) N 1- H 5 ( 71.36%) 0.8447* N 1 s( 30.08%)p 2.32( 69.84%)d 0.00( 0.08%) 0.0000 0.5485 0.0006 -0.0015 0.2178 -0.0114 -0.8065 -0.0180 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0175 -0.0190 ( 28.64%) 0.5352* H 5 s(100.00%) 1.0000 -0.0083 9. (1.99236) BD ( 1) N 1- H 6 ( 70.94%) 0.8423* N 1 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.09%) 0.0000 0.5544 -0.0022 -0.0019 -0.8163 -0.0183 0.1573 -0.0138 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0202 -0.0196 ( 29.06%) 0.5391* H 6 s(100.00%) 1.0000 -0.0049 10. (1.99869) BD ( 1) C 2- O 3 ( 30.69%) 0.5540* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0496 0.0000 0.0502 -0.0090 0.0000 0.0000 ( 69.31%) 0.8325* O 3 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0092 0.0000 -0.0518 0.0074 0.0000 0.0000 11. (1.99687) BD ( 2) C 2- O 3 ( 34.87%) 0.5905* C 2 s( 34.03%)p 1.93( 65.81%)d 0.00( 0.16%) 0.0000 0.5814 -0.0483 0.0022 0.7960 0.0674 -0.1413 -0.0017 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0333 -0.0155 ( 65.13%) 0.8071* O 3 s( 39.98%)p 1.49( 59.67%)d 0.01( 0.35%) 0.0000 0.6319 -0.0226 0.0012 -0.7637 0.0139 0.1155 -0.0037 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0507 -0.0275 12. (1.98463) BD ( 1) C 2- H 4 ( 58.78%) 0.7667* C 2 s( 33.99%)p 1.94( 65.90%)d 0.00( 0.11%) 0.0000 0.5811 0.0471 -0.0043 -0.2897 0.0306 0.7576 -0.0144 0.0000 0.0000 -0.0253 0.0000 0.0000 -0.0153 -0.0136 ( 41.22%) 0.6421* H 4 s(100.00%) 0.9999 0.0139 ---------------- non-Lewis ---------------------------------------------------- 13. (0.06689) BD*( 1) N 1- C 2 ( 37.28%) 0.6106* N 1 s( 39.05%)p 1.56( 60.86%)d 0.00( 0.09%) 0.0000 -0.6249 0.0033 -0.0033 -0.5336 -0.0112 -0.5687 -0.0164 0.0000 0.0000 -0.0223 0.0000 0.0000 0.0010 0.0194 ( 62.72%) -0.7919* C 2 s( 32.17%)p 2.10( 67.69%)d 0.00( 0.14%) 0.0000 -0.5664 0.0299 -0.0061 0.5248 0.0311 0.6319 0.0352 0.0000 0.0000 -0.0328 0.0000 0.0000 0.0026 0.0167 14. (0.01420) BD*( 1) N 1- H 5 ( 28.64%) 0.5352* N 1 s( 30.08%)p 2.32( 69.84%)d 0.00( 0.08%) 0.0000 -0.5485 -0.0006 0.0015 -0.2178 0.0114 0.8065 0.0180 0.0000 0.0000 0.0134 0.0000 0.0000 0.0175 0.0190 ( 71.36%) -0.8447* H 5 s(100.00%) -1.0000 0.0083 15. (0.01023) BD*( 1) N 1- H 6 ( 29.06%) 0.5391* N 1 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.09%) 0.0000 -0.5544 0.0022 0.0019 0.8163 0.0183 -0.1573 0.0138 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0202 0.0196 ( 70.94%) -0.8423* H 6 s(100.00%) -1.0000 0.0049 16. (0.24881) BD*( 1) C 2- O 3 ( 69.31%) 0.8325* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0496 0.0000 0.0502 -0.0090 0.0000 0.0000 ( 30.69%) -0.5540* O 3 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0092 0.0000 -0.0518 0.0074 0.0000 0.0000 17. (0.00650) BD*( 2) C 2- O 3 ( 65.13%) 0.8071* C 2 s( 34.03%)p 1.93( 65.81%)d 0.00( 0.16%) 0.0000 0.5814 -0.0483 0.0022 0.7960 0.0674 -0.1413 -0.0017 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0333 -0.0155 ( 34.87%) -0.5905* O 3 s( 39.98%)p 1.49( 59.67%)d 0.01( 0.35%) 0.0000 0.6319 -0.0226 0.0012 -0.7637 0.0139 0.1155 -0.0037 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0507 -0.0275 18. (0.06766) BD*( 1) C 2- H 4 ( 41.22%) 0.6421* C 2 s( 33.99%)p 1.94( 65.90%)d 0.00( 0.11%) 0.0000 -0.5811 -0.0471 0.0043 0.2897 -0.0306 -0.7576 0.0144 0.0000 0.0000 0.0253 0.0000 0.0000 0.0153 0.0136 ( 58.78%) -0.7667* H 4 s(100.00%) -0.9999 -0.0139 19. (0.00160) RY ( 1) N 1 s( 18.01%)p 4.19( 75.43%)d 0.36( 6.56%) 0.0000 0.0041 0.4244 0.0003 -0.0023 0.6548 -0.0018 -0.5705 0.0000 0.0000 0.1770 0.0000 0.0000 0.1824 0.0320 20. (0.00131) RY ( 2) N 1 s( 0.00%)p 1.00( 90.49%)d 0.11( 9.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 0.9509 0.0000 0.2684 0.1518 0.0000 0.0000 21. (0.00071) RY ( 3) N 1 s( 57.09%)p 0.36( 20.39%)d 0.39( 22.53%) 0.0000 -0.0001 0.7553 -0.0199 -0.0025 -0.4475 0.0141 -0.0583 0.0000 0.0000 0.1168 0.0000 0.0000 -0.4565 0.0572 22. (0.00011) RY ( 4) N 1 s( 18.29%)p 4.17( 76.26%)d 0.30( 5.44%) 0.0000 0.0156 0.3568 0.2353 -0.0191 0.3816 -0.0260 0.7849 0.0000 0.0000 0.0811 0.0000 0.0000 0.1463 0.1627 23. (0.00000) RY ( 5) N 1 s( 24.72%)p 0.05( 1.32%)d 2.99( 73.96%) 24. (0.00000) RY ( 6) N 1 s( 73.80%)p 0.06( 4.42%)d 0.30( 21.78%) 25. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 7.38%)d12.55( 92.62%) 26. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 2.15%)d45.61( 97.85%) 27. (0.00000) RY ( 9) N 1 s( 4.63%)p 4.38( 20.27%)d16.21( 75.10%) 28. (0.00000) RY (10) N 1 s( 3.58%)p 0.57( 2.05%)d26.37( 94.37%) 29. (0.01342) RY ( 1) C 2 s( 4.70%)p18.71( 87.98%)d 1.55( 7.31%) 0.0000 0.0394 0.1898 0.0973 0.0664 -0.9351 0.0315 -0.0081 0.0000 0.0000 0.2434 0.0000 0.0000 0.1150 -0.0252 30. (0.00757) RY ( 2) C 2 s( 31.03%)p 0.90( 27.84%)d 1.33( 41.12%) 0.0000 0.0259 0.5564 0.0078 0.0040 -0.0702 -0.0638 0.5190 0.0000 0.0000 -0.6296 0.0000 0.0000 -0.1215 -0.0071 31. (0.00378) RY ( 3) C 2 s( 0.00%)p 1.00( 5.94%)d15.84( 94.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 -0.2373 0.0000 0.9190 0.3099 0.0000 0.0000 32. (0.00240) RY ( 4) C 2 s( 24.35%)p 2.29( 55.82%)d 0.81( 19.83%) 0.0000 -0.0109 0.4925 -0.0279 0.0444 0.0273 -0.0328 -0.7446 0.0000 0.0000 -0.0946 0.0000 0.0000 -0.4350 -0.0131 33. (0.00021) RY ( 5) C 2 s( 55.04%)p 0.24( 13.14%)d 0.58( 31.82%) 0.0000 0.0074 0.4453 0.5934 0.0061 0.2893 -0.0148 0.2179 0.0000 0.0000 0.5508 0.0000 0.0000 -0.0106 0.1211 34. (0.00000) RY ( 6) C 2 s( 42.76%)p 0.23( 9.82%)d 1.11( 47.42%) 35. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 93.65%)d 0.07( 6.35%) 36. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 37. (0.00000) RY ( 9) C 2 s( 35.61%)p 0.05( 1.73%)d 1.76( 62.66%) 38. (0.00000) RY (10) C 2 s( 6.30%)p 0.68( 4.26%)d14.20( 89.44%) 39. (0.00186) RY ( 1) O 3 s( 2.36%)p41.10( 96.94%)d 0.30( 0.70%) 0.0000 0.0017 0.1381 0.0671 -0.0058 -0.1844 0.0122 -0.9671 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0751 0.0322 40. (0.00068) RY ( 2) O 3 s( 0.00%)p 1.00( 96.46%)d 0.04( 3.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.9820 0.0000 0.1438 0.1214 0.0000 0.0000 41. (0.00025) RY ( 3) O 3 s( 39.08%)p 1.37( 53.50%)d 0.19( 7.42%) 0.0000 0.0157 0.6241 0.0322 -0.0388 -0.6877 0.0062 0.2460 0.0000 0.0000 0.0101 0.0000 0.0000 -0.2514 0.1046 42. (0.00004) RY ( 4) O 3 s( 53.07%)p 0.49( 25.79%)d 0.40( 21.14%) 43. (0.00000) RY ( 5) O 3 s( 14.04%)p 0.86( 12.05%)d 5.27( 73.92%) 44. (0.00000) RY ( 6) O 3 s( 42.94%)p 0.19( 8.19%)d 1.14( 48.87%) 45. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 2.36%)d41.28( 97.64%) 46. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 1.45%)d67.99( 98.55%) 47. (0.00000) RY ( 9) O 3 s( 44.35%)p 0.08( 3.46%)d 1.18( 52.19%) 48. (0.00000) RY (10) O 3 s( 4.15%)p 0.16( 0.68%)d22.94( 95.18%) 49. (0.00415) RY ( 1) H 4 s(100.00%) -0.0139 0.9999 50. (0.00308) RY ( 1) H 5 s(100.00%) 0.0083 1.0000 51. (0.00159) RY ( 1) H 6 s(100.00%) 0.0049 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [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 =============================================================================== 4. LP ( 1) N 1 -- -- 0.2 64.9 -- -- -- -- 5. LP ( 1) O 3 -- -- 90.0 350.6 -- -- -- -- 6. LP ( 2) O 3 -- -- 90.0 260.7 -- -- -- -- 7. BD ( 1) N 1- C 2 90.0 46.3 -- -- -- 90.0 229.4 3.1 8. BD ( 1) N 1- H 5 90.0 287.2 90.0 285.7 1.5 -- -- -- 10. BD ( 1) C 2- O 3 90.0 351.3 2.0 355.0 88.0 0.6 172.0 89.4 11. BD ( 2) C 2- O 3 90.0 351.3 90.0 349.4 1.9 -- -- -- 12. BD ( 1) C 2- H 4 90.0 114.4 90.0 111.8 2.6 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) N 1 16. BD*( 1) C 2- O 3 61.74 0.29 0.118 4. LP ( 1) N 1 20. RY ( 2) N 1 0.68 1.04 0.024 4. LP ( 1) N 1 31. RY ( 3) C 2 2.34 2.28 0.065 4. LP ( 1) N 1 35. RY ( 7) C 2 0.59 0.91 0.021 5. LP ( 1) O 3 13. BD*( 1) N 1- C 2 1.04 1.01 0.029 5. LP ( 1) O 3 18. BD*( 1) C 2- H 4 1.30 0.94 0.031 5. LP ( 1) O 3 29. RY ( 1) C 2 6.67 1.32 0.084 5. LP ( 1) O 3 30. RY ( 2) C 2 1.35 2.02 0.047 6. LP ( 2) O 3 13. BD*( 1) N 1- C 2 26.45 0.71 0.122 6. LP ( 2) O 3 18. BD*( 1) C 2- H 4 22.05 0.64 0.106 6. LP ( 2) O 3 29. RY ( 1) C 2 0.99 1.02 0.028 6. LP ( 2) O 3 30. RY ( 2) C 2 3.08 1.72 0.065 6. LP ( 2) O 3 33. RY ( 5) C 2 0.53 3.13 0.036 6. LP ( 2) O 3 43. RY ( 5) O 3 0.53 2.32 0.031 6. LP ( 2) O 3 49. RY ( 1) H 4 0.51 0.86 0.019 8. BD ( 1) N 1- H 5 17. BD*( 2) C 2- O 3 0.79 1.25 0.028 8. BD ( 1) N 1- H 5 18. BD*( 1) C 2- H 4 2.23 1.04 0.043 8. BD ( 1) N 1- H 5 29. RY ( 1) C 2 1.28 1.42 0.038 8. BD ( 1) N 1- H 5 32. RY ( 4) C 2 0.54 1.82 0.028 9. BD ( 1) N 1- H 6 17. BD*( 2) C 2- O 3 3.46 1.26 0.059 9. BD ( 1) N 1- H 6 32. RY ( 4) C 2 1.02 1.83 0.038 10. BD ( 1) C 2- O 3 16. BD*( 1) C 2- O 3 1.32 0.38 0.020 10. BD ( 1) C 2- O 3 20. RY ( 2) N 1 0.93 1.14 0.029 11. BD ( 2) C 2- O 3 15. BD*( 1) N 1- H 6 1.15 1.34 0.035 12. BD ( 1) C 2- H 4 14. BD*( 1) N 1- H 5 4.18 0.97 0.057 12. BD ( 1) C 2- H 4 19. RY ( 1) N 1 0.80 1.84 0.034 12. BD ( 1) C 2- H 4 39. RY ( 1) O 3 1.29 1.70 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH3NO) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.36570 2. CR ( 1) C 2 2.00000 -10.28952 3. CR ( 1) O 3 2.00000 -19.11674 4. LP ( 1) N 1 1.74673 -0.26632 16(v),31(v),20(g),35(v) 5. LP ( 1) O 3 1.98313 -0.53851 29(v),30(v),18(v),13(v) 6. LP ( 2) O 3 1.85126 -0.23637 13(v),18(v),30(v),29(v) 33(v),43(g),49(r) 7. BD ( 1) N 1- C 2 1.99752 -0.73755 8. BD ( 1) N 1- H 5 1.99177 -0.63325 18(v),29(v),17(v),32(v) 9. BD ( 1) N 1- H 6 1.99236 -0.64316 17(v),32(v) 10. BD ( 1) C 2- O 3 1.99869 -0.35861 16(g),20(v) 11. BD ( 2) C 2- O 3 1.99687 -0.88601 15(v) 12. BD ( 1) C 2- H 4 1.98463 -0.51961 14(v),39(v),19(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) N 1- C 2 0.06689 0.47382 14. BD*( 1) N 1- H 5 0.01420 0.45500 15. BD*( 1) N 1- H 6 0.01023 0.45084 16. BD*( 1) C 2- O 3 0.24881 0.01883 17. BD*( 2) C 2- O 3 0.00650 0.62023 18. BD*( 1) C 2- H 4 0.06766 0.40301 19. RY ( 1) N 1 0.00160 1.32155 20. RY ( 2) N 1 0.00131 0.77747 21. RY ( 3) N 1 0.00071 1.51808 22. RY ( 4) N 1 0.00011 0.90635 23. RY ( 5) N 1 0.00000 2.48067 24. RY ( 6) N 1 0.00000 3.33966 25. RY ( 7) N 1 0.00000 1.67301 26. RY ( 8) N 1 0.00000 1.72285 27. RY ( 9) N 1 0.00000 1.82665 28. RY (10) N 1 0.00000 2.18749 29. RY ( 1) C 2 0.01342 0.78587 30. RY ( 2) C 2 0.00757 1.48075 31. RY ( 3) C 2 0.00378 2.00957 32. RY ( 4) C 2 0.00240 1.18500 33. RY ( 5) C 2 0.00021 2.89532 34. RY ( 6) C 2 0.00000 2.35191 35. RY ( 7) C 2 0.00000 0.64290 36. RY ( 8) C 2 0.00000 1.82401 37. RY ( 9) C 2 0.00000 1.95563 38. RY (10) C 2 0.00000 2.33125 39. RY ( 1) O 3 0.00186 1.17893 40. RY ( 2) O 3 0.00068 1.02161 41. RY ( 3) O 3 0.00025 1.52084 42. RY ( 4) O 3 0.00004 1.91987 43. RY ( 5) O 3 0.00000 2.07997 44. RY ( 6) O 3 0.00000 2.29311 45. RY ( 7) O 3 0.00000 2.02419 46. RY ( 8) O 3 0.00000 1.82742 47. RY ( 9) O 3 0.00000 3.09359 48. RY (10) O 3 0.00000 2.12142 49. RY ( 1) H 4 0.00415 0.62025 50. RY ( 1) H 5 0.00308 0.56409 51. RY ( 1) H 6 0.00159 0.54404 ------------------------------- Total Lewis 23.54296 ( 98.0957%) Valence non-Lewis 0.41429 ( 1.7262%) Rydberg non-Lewis 0.04275 ( 0.1781%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 3 2 END BOND S 1 2 S 1 5 S 1 6 D 2 3 S 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 966214 words of 99980070 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.83 kcal/mol for reference 2 Reference 1: rho*=0.45704, f(w)=0.93310 converged after 28 iterations Reference 2: rho*=0.74146, f(w)=0.95596 converged after 16 iterations Multi-ref( 2): D(W)=0.07628, F(W)=0.11931 converged after 229 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.66668 0.45704 0.05575 0.93310 0.94884 0.94884 2 0.33332 0.74146 0.10878 0.95596 0.96260 0.96260 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. N 1 1 0 0 1 1 2. C 1 0 2 1 0 0 3. O 0 2 2 0 0 0 4. H 0 1 0 0 0 0 5. H 1 0 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 62.96 2* 29.43 N 1- C 2, ( C 2- O 3), ( N 1), O 3 3 (2) 2.53 ( N 1- C 2), C 2- O 3, N 1, ( O 3) 4 (2) 2.52 C 2- O 3, ( C 2- H 4), ( O 3), H 4 5 1.18 N 1- C 2, ( C 2- H 4), ( N 1), H 4 6 0.49 N 1- C 2, ( N 1- H 5), ( C 2- H 4), H 5 7 0.24 N 1- C 2, N 1- C 2, ( N 1- H 5), ( C 2- O 3), ( C 2- H 4), ( N 1), O 3, H 5 8 0.24 N 1- C 2, ( N 1- H 6), ( C 2- O 3), O 3 9 0.21 N 1- C 2, ( N 1- H 6), ( C 2- O 3), H 6 10 0.12 N 1- C 2, N 1- C 2, ( N 1- H 6), ( C 2- O 3), ( C 2- O 3), ( N 1), O 3, O 3 11-12 0.07 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. N t 0.7150 1.2988 0.0000 0.0000 0.9920 0.9942 c --- 0.8092 0.0000 0.0000 0.5683 0.5778 i --- 0.4896 0.0000 0.0000 0.4237 0.4164 2. C t 1.2988 0.0000 1.7463 0.9550 0.0000 0.0000 c 0.8092 --- 1.0725 0.7873 0.0000 0.0000 i 0.4896 --- 0.6738 0.1676 0.0000 0.0000 3. O t 0.0000 1.7463 2.2516 0.0000 0.0000 0.0000 c 0.0000 1.0725 --- 0.0000 0.0000 0.0000 i 0.0000 0.6738 --- 0.0000 0.0000 0.0000 4. H t 0.0000 0.9550 0.0000 0.0378 0.0000 0.0000 c 0.0000 0.7873 0.0000 --- 0.0000 0.0000 i 0.0000 0.1676 0.0000 --- 0.0000 0.0000 5. H t 0.9920 0.0000 0.0000 0.0000 0.0073 0.0000 c 0.5683 0.0000 0.0000 0.0000 --- 0.0000 i 0.4237 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9942 0.0000 0.0000 0.0000 0.0000 0.0021 c 0.5778 0.0000 0.0000 0.0000 0.0000 --- i 0.4164 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.2850 1.9553 1.3297 2. C 4.0000 2.6690 1.3310 3. O 1.7463 1.0725 0.6738 4. H 0.9550 0.7873 0.1676 5. H 0.9920 0.5683 0.4237 6. H 0.9942 0.5778 0.4164 $NRTSTR STR ! Wgt = 62.96% LONE 1 1 3 2 END BOND S 1 2 S 1 5 S 1 6 D 2 3 S 2 4 END END STR ! Wgt = 29.43% LONE 3 3 END BOND D 1 2 S 1 5 S 1 6 S 2 3 S 2 4 END END $END Maximum scratch memory used by NBO was 1112831 words Maximum scratch memory used by G09NBO was 21614 words Read Unf file /scratch/webmo-13362/112128/Gau-4700.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH3ON formamide NAtoms= 6 NBasis= 51 NBsUse= 51 ICharg= 0 Multip= 1 NE= 24 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -169.888843008 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C1H3N1O1\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\CH3ON formamide\\0,1\N\C,1,1.362231208\O,2,1.215846948,1,124.965307 5\H,2,1.108909994,1,111.9278567,3,180.,0\H,1,1.011125964,2,119.1283221 ,3,0.,0\H,1,1.008871868,2,121.845346,3,180.,0\\Version=EM64L-G09RevD.0 1\State=1-A'\HF=-169.888843\RMSD=9.165e-09\Dipole=-0.8583827,0.,-1.238 5755\Quadrupole=0.5245712,-1.1188889,0.5943177,0.,-1.144654,0.\PG=CS [ SG(C1H3N1O1)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:41:34 2017.