Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112079/Gau-28392.inp" -scrdir="/scratch/webmo-13362/112079/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28393. 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; ------------------ C2H3N acetonitrile ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.46153 N 0. 0. 2.62183 H 0. 1.02641 -0.38016 H 0.8889 -0.51321 -0.38016 H -0.8889 -0.51321 -0.38016 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.461532 3 7 0 0.000000 0.000000 2.621833 4 1 0 0.000000 1.026414 -0.380160 5 1 0 0.888901 -0.513207 -0.380160 6 1 0 -0.888901 -0.513207 -0.380160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461532 0.000000 3 N 2.621833 1.160301 0.000000 4 H 1.094553 2.108401 3.172615 0.000000 5 H 1.094554 2.108401 3.172615 1.777801 0.000000 6 H 1.094554 2.108401 3.172615 1.777801 1.777802 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.180979 2 6 0 0.000000 0.000000 0.280553 3 7 0 0.000000 0.000000 1.440854 4 1 0 0.000000 1.026414 -1.561139 5 1 0 0.888901 -0.513207 -1.561139 6 1 0 -0.888901 -0.513207 -1.561139 --------------------------------------------------------------------- Rotational constants (GHZ): 158.6593476 9.1576891 9.1576891 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 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 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2822434329 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 2.18D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1779681. 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) = -132.754928467 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33316 -10.24051 -10.23174 -0.90254 -0.77678 Alpha occ. eigenvalues -- -0.51683 -0.46476 -0.46476 -0.35826 -0.32642 Alpha occ. eigenvalues -- -0.32642 Alpha virt. eigenvalues -- 0.03663 0.03663 0.08373 0.16036 0.16036 Alpha virt. eigenvalues -- 0.18457 0.28387 0.52795 0.52795 0.57767 Alpha virt. eigenvalues -- 0.62743 0.62743 0.68086 0.78871 0.80853 Alpha virt. eigenvalues -- 0.80853 0.84938 0.84938 0.88451 1.04702 Alpha virt. eigenvalues -- 1.37739 1.40412 1.40412 1.52265 1.52265 Alpha virt. eigenvalues -- 1.60077 1.89017 1.89017 1.96235 1.96235 Alpha virt. eigenvalues -- 2.14507 2.20429 2.20429 2.74283 2.75240 Alpha virt. eigenvalues -- 2.75240 3.17109 3.99360 4.10059 4.54761 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -14.33316 -10.24051 -10.23174 -0.90254 -0.77678 1 1 C 1S 0.00003 0.99275 -0.01854 -0.03909 -0.18851 2 2S -0.00009 0.05018 -0.00141 0.07782 0.36560 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 0.00024 0.00047 -0.00053 0.03408 0.03988 6 3S -0.00128 -0.01931 0.01046 -0.03244 0.36492 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 -0.00029 -0.00213 0.00464 -0.03598 0.01559 10 4XX 0.00005 -0.00913 -0.00004 -0.00111 -0.00018 11 4YY 0.00005 -0.00913 -0.00004 -0.00111 -0.00018 12 4ZZ 0.00051 -0.00907 -0.00083 0.00621 -0.00235 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.01814 0.99245 -0.15970 -0.03950 17 2S 0.00019 0.00068 0.04970 0.29745 0.08392 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00071 0.00028 -0.00023 0.18321 -0.23184 21 3S -0.00194 0.00507 -0.00534 0.10041 0.06161 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00225 -0.00457 0.01257 -0.14643 0.01433 25 4XX 0.00005 -0.00037 -0.01024 -0.02045 -0.00215 26 4YY 0.00005 -0.00037 -0.01024 -0.02045 -0.00215 27 4ZZ -0.00167 -0.00101 -0.00811 0.01422 0.01190 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 N 1S 0.99278 -0.00001 -0.00045 -0.17749 0.06403 32 2S 0.03455 0.00010 0.00046 0.34932 -0.13082 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00225 -0.00021 0.00035 -0.19566 0.05737 36 3S 0.00633 0.00173 -0.01153 0.43693 -0.15298 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00108 -0.00021 0.00423 -0.08966 0.01917 40 4XX -0.00835 -0.00002 0.00034 -0.01829 0.00650 41 4YY -0.00835 -0.00002 0.00034 -0.01829 0.00650 42 4ZZ -0.00700 0.00010 0.00017 0.00921 -0.00245 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 0.00003 0.00004 -0.00030 0.01979 0.11521 47 2S 0.00008 0.00272 0.00014 -0.00071 0.02131 48 5 H 1S 0.00003 0.00004 -0.00030 0.01979 0.11521 49 2S 0.00008 0.00272 0.00014 -0.00071 0.02131 50 6 H 1S 0.00003 0.00004 -0.00030 0.01979 0.11521 51 2S 0.00008 0.00272 0.00014 -0.00071 0.02131 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (E)--O Eigenvalues -- -0.51683 -0.46476 -0.46476 -0.35826 -0.32642 1 1 C 1S 0.04068 0.00000 0.00000 -0.01363 0.00000 2 2S -0.08206 0.00000 0.00000 0.02432 0.00000 3 2PX 0.00000 0.00000 0.43850 0.00000 -0.14104 4 2PY 0.00000 0.43850 0.00000 0.00000 0.00000 5 2PZ 0.40190 0.00000 0.00000 0.12612 0.00000 6 3S -0.06720 0.00000 0.00000 0.17764 0.00000 7 3PX 0.00000 0.00000 0.20547 0.00000 -0.07897 8 3PY 0.00000 0.20547 0.00000 0.00000 0.00000 9 3PZ 0.17985 0.00000 0.00000 0.12614 0.00000 10 4XX -0.01423 -0.01706 0.00000 -0.00408 0.00000 11 4YY -0.01423 0.01706 0.00000 -0.00408 0.00000 12 4ZZ 0.02495 0.00000 0.00000 -0.00157 0.00000 13 4XY 0.00000 0.00000 -0.01970 0.00000 0.00880 14 4XZ 0.00000 0.00000 -0.00682 0.00000 0.01827 15 4YZ 0.00000 -0.00682 0.00000 0.00000 0.00000 16 2 C 1S -0.11492 0.00000 0.00000 0.06585 0.00000 17 2S 0.24965 0.00000 0.00000 -0.13521 0.00000 18 2PX 0.00000 0.00000 0.17145 0.00000 0.37853 19 2PY 0.00000 0.17145 0.00000 0.00000 0.00000 20 2PZ -0.26943 0.00000 0.00000 -0.25440 0.00000 21 3S 0.24209 0.00000 0.00000 -0.09808 0.00000 22 3PX 0.00000 0.00000 0.07063 0.00000 0.22645 23 3PY 0.00000 0.07063 0.00000 0.00000 0.00000 24 3PZ -0.01521 0.00000 0.00000 0.13150 0.00000 25 4XX -0.00626 -0.00108 0.00000 0.00444 0.00000 26 4YY -0.00626 0.00108 0.00000 0.00444 0.00000 27 4ZZ -0.00491 0.00000 0.00000 0.02210 0.00000 28 4XY 0.00000 0.00000 -0.00125 0.00000 0.00078 29 4XZ 0.00000 0.00000 -0.00872 0.00000 0.02705 30 4YZ 0.00000 -0.00872 0.00000 0.00000 0.00000 31 3 N 1S 0.06279 0.00000 0.00000 -0.11324 0.00000 32 2S -0.12961 0.00000 0.00000 0.24656 0.00000 33 2PX 0.00000 0.00000 0.09264 0.00000 0.45319 34 2PY 0.00000 0.09264 0.00000 0.00000 0.00000 35 2PZ -0.02610 0.00000 0.00000 0.50421 0.00000 36 3S -0.21282 0.00000 0.00000 0.35723 0.00000 37 3PX 0.00000 0.00000 0.04119 0.00000 0.26084 38 3PY 0.00000 0.04119 0.00000 0.00000 0.00000 39 3PZ -0.00847 0.00000 0.00000 0.29870 0.00000 40 4XX 0.00432 0.00001 0.00000 0.00562 0.00000 41 4YY 0.00432 -0.00001 0.00000 0.00562 0.00000 42 4ZZ 0.00938 0.00000 0.00000 -0.04553 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 44 4XZ 0.00000 0.00000 -0.01012 0.00000 -0.03204 45 4YZ 0.00000 -0.01012 0.00000 0.00000 0.00000 46 4 H 1S -0.11917 0.25044 0.00000 -0.02172 0.00000 47 2S -0.07138 0.18044 0.00000 -0.02323 0.00000 48 5 H 1S -0.11917 -0.12522 0.21688 -0.02172 -0.10011 49 2S -0.07138 -0.09022 0.15626 -0.02323 -0.10202 50 6 H 1S -0.11917 -0.12522 -0.21688 -0.02172 0.10011 51 2S -0.07138 -0.09022 -0.15626 -0.02323 0.10202 11 12 13 14 15 (E)--O (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.32642 0.03663 0.03663 0.08373 0.16036 1 1 C 1S 0.00000 0.00000 0.00000 -0.15479 0.00000 2 2S 0.00000 0.00000 0.00000 0.24235 0.00000 3 2PX 0.00000 -0.07825 0.00000 0.00000 -0.44596 4 2PY -0.14104 0.00000 -0.07825 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.07265 0.00000 6 3S 0.00000 0.00000 0.00000 2.11524 0.00000 7 3PX 0.00000 -0.40587 0.00000 0.00000 -1.33666 8 3PY -0.07897 0.00000 -0.40587 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.46656 0.00000 10 4XX 0.00762 0.00000 -0.01144 -0.00916 0.00000 11 4YY -0.00762 0.00000 0.01144 -0.00916 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.00932 0.00000 13 4XY 0.00000 -0.01321 0.00000 0.00000 -0.01299 14 4XZ 0.00000 -0.04123 0.00000 0.00000 0.01445 15 4YZ 0.01827 0.00000 -0.04123 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.02689 0.00000 17 2S 0.00000 0.00000 0.00000 0.03086 0.00000 18 2PX 0.00000 -0.42657 0.00000 0.00000 0.21284 19 2PY 0.37853 0.00000 -0.42657 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.04131 0.00000 21 3S 0.00000 0.00000 0.00000 -0.86262 0.00000 22 3PX 0.00000 -0.48815 0.00000 0.00000 0.57592 23 3PY 0.22645 0.00000 -0.48815 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.41268 0.00000 25 4XX 0.00067 0.00000 -0.00343 -0.00287 0.00000 26 4YY -0.00067 0.00000 0.00343 -0.00287 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.02461 0.00000 28 4XY 0.00000 -0.00396 0.00000 0.00000 -0.01027 29 4XZ 0.00000 0.03877 0.00000 0.00000 0.00032 30 4YZ 0.02705 0.00000 0.03877 0.00000 0.00000 31 3 N 1S 0.00000 0.00000 0.00000 -0.03114 0.00000 32 2S 0.00000 0.00000 0.00000 0.03752 0.00000 33 2PX 0.00000 0.42757 0.00000 0.00000 -0.18683 34 2PY 0.45319 0.00000 0.42757 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.08237 0.00000 36 3S 0.00000 0.00000 0.00000 0.71218 0.00000 37 3PX 0.00000 0.50727 0.00000 0.00000 -0.32967 38 3PY 0.26084 0.00000 0.50727 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.32864 0.00000 40 4XX 0.00002 0.00000 -0.00043 -0.01301 0.00000 41 4YY -0.00002 0.00000 0.00043 -0.01301 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00293 0.00000 43 4XY 0.00000 -0.00049 0.00000 0.00000 -0.00156 44 4XZ 0.00000 0.00616 0.00000 0.00000 -0.00512 45 4YZ -0.03204 0.00000 0.00616 0.00000 0.00000 46 4 H 1S -0.11560 0.00000 0.14931 -0.02825 0.00000 47 2S -0.11781 0.00000 0.67473 -1.08166 0.00000 48 5 H 1S 0.05780 0.12931 -0.07466 -0.02825 0.03898 49 2S 0.05890 0.58433 -0.33736 -1.08166 1.42772 50 6 H 1S 0.05780 -0.12931 -0.07466 -0.02825 -0.03898 51 2S 0.05890 -0.58433 -0.33736 -1.08166 -1.42772 16 17 18 19 20 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.16036 0.18457 0.28387 0.52795 0.52795 1 1 C 1S 0.00000 0.05287 -0.06464 0.00000 0.00000 2 2S 0.00000 -0.10343 -0.20672 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.44664 4 2PY -0.44596 0.00000 0.00000 -0.44664 0.00000 5 2PZ 0.00000 -0.42186 -0.32895 0.00000 0.00000 6 3S 0.00000 -0.55628 3.89422 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.99622 8 3PY -1.33666 0.00000 0.00000 0.99622 0.00000 9 3PZ 0.00000 -1.50415 2.42676 0.00000 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0.00000 0.00226 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00000 -0.00002 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00001 0.00000 -0.00002 -0.00001 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00001 0.00000 -0.00002 -0.00001 46 47 48 49 50 46 4 H 1S 0.20884 47 2S 0.09250 0.10506 48 5 H 1S -0.00036 -0.00537 0.20884 49 2S -0.00537 -0.01378 0.09250 0.10506 50 6 H 1S -0.00036 -0.00537 -0.00036 -0.00537 0.20884 51 2S -0.00537 -0.01378 -0.00537 -0.01378 0.09250 51 51 2S 0.10506 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.67759 3 2PX 0.74593 4 2PY 0.74593 5 2PZ 0.66706 6 3S 0.63362 7 3PX 0.37309 8 3PY 0.37309 9 3PZ 0.28405 10 4XX 0.00608 11 4YY 0.00608 12 4ZZ -0.00202 13 4XY 0.00636 14 4XZ 0.00591 15 4YZ 0.00591 16 2 C 1S 1.99208 17 2S 0.73431 18 2PX 0.58873 19 2PY 0.58873 20 2PZ 0.81344 21 3S 0.33775 22 3PX 0.33827 23 3PY 0.33827 24 3PZ -0.07451 25 4XX -0.02651 26 4YY -0.02651 27 4ZZ 0.01528 28 4XY 0.00002 29 4XZ 0.01470 30 4YZ 0.01470 31 3 N 1S 1.99282 32 2S 0.84561 33 2PX 0.66090 34 2PY 0.66090 35 2PZ 0.94019 36 3S 1.10995 37 3PX 0.40759 38 3PY 0.40759 39 3PZ 0.45432 40 4XX -0.01991 41 4YY -0.01991 42 4ZZ -0.01093 43 4XY 0.00000 44 4XZ 0.01360 45 4YZ 0.01360 46 4 H 1S 0.51721 47 2S 0.27426 48 5 H 1S 0.51721 49 2S 0.27426 50 6 H 1S 0.51721 51 2S 0.27426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203816 0.309572 -0.092799 0.366647 0.366647 0.366647 2 C 0.309572 4.539779 0.871791 -0.024129 -0.024129 -0.024129 3 N -0.092799 0.871791 6.677815 -0.000168 -0.000168 -0.000168 4 H 0.366647 -0.024129 -0.000168 0.498908 -0.024893 -0.024893 5 H 0.366647 -0.024129 -0.000168 -0.024893 0.498908 -0.024893 6 H 0.366647 -0.024129 -0.000168 -0.024893 -0.024893 0.498908 Mulliken charges: 1 1 C -0.520529 2 C 0.351246 3 N -0.456303 4 H 0.208529 5 H 0.208529 6 H 0.208529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105056 2 C 0.351246 3 N -0.456303 Electronic spatial extent (au): = 161.6453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.8135 Tot= 3.8135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2433 YY= -17.2433 ZZ= -20.3674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0414 YY= 1.0414 ZZ= -2.0828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7504 ZZZ= -11.0636 XYY= 0.0000 XXY= -0.7504 XXZ= -1.5532 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3143 YYYY= -22.3143 ZZZZ= -177.1417 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2486 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4381 XXZZ= -29.6261 YYZZ= -29.6261 XXYZ= 1.2486 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.828224343290D+01 E-N=-4.247256834235D+02 KE= 1.314701336827D+02 Symmetry A' KE= 1.266320433033D+02 Symmetry A" KE= 4.838090379457D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.333161 21.962677 2 (A1)--O -10.240508 15.881684 3 (A1)--O -10.231744 15.875533 4 (A1)--O -0.902539 2.241057 5 (A1)--O -0.776779 1.478257 6 (A1)--O -0.516834 1.462207 7 (E)--O -0.464764 0.986275 8 (E)--O -0.464764 0.986275 9 (A1)--O -0.358260 1.995562 10 (E)--O -0.326418 1.432770 11 (E)--O -0.326418 1.432770 12 (E)--V 0.036627 1.527341 13 (E)--V 0.036627 1.527341 14 (A1)--V 0.083732 1.054446 15 (E)--V 0.160360 1.118461 16 (E)--V 0.160360 1.118461 17 (A1)--V 0.184566 1.870805 18 (A1)--V 0.283875 1.154427 19 (E)--V 0.527947 1.859991 20 (E)--V 0.527947 1.859991 21 (A1)--V 0.577672 2.186914 22 (E)--V 0.627426 1.896299 23 (E)--V 0.627426 1.896299 24 (A1)--V 0.680860 1.815333 25 (A1)--V 0.788709 2.374452 26 (E)--V 0.808533 2.742983 27 (E)--V 0.808533 2.742983 28 (E)--V 0.849383 2.400448 29 (E)--V 0.849383 2.400448 30 (A1)--V 0.884509 2.954137 31 (A1)--V 1.047024 3.441482 32 (A1)--V 1.377385 2.501662 33 (E)--V 1.404118 2.684967 34 (E)--V 1.404118 2.684967 35 (E)--V 1.522653 2.617594 36 (E)--V 1.522653 2.617594 37 (A1)--V 1.600769 2.648334 38 (E)--V 1.890171 3.136161 39 (E)--V 1.890171 3.136161 40 (E)--V 1.962346 3.114793 41 (E)--V 1.962346 3.114793 42 (A1)--V 2.145072 3.871920 43 (E)--V 2.204290 3.597955 44 (E)--V 2.204290 3.597955 45 (A1)--V 2.742830 4.543515 46 (E)--V 2.752397 4.112521 47 (E)--V 2.752397 4.112521 48 (A1)--V 3.171086 6.356618 49 (A1)--V 3.993599 10.224099 50 (A1)--V 4.100591 10.300707 51 (A1)--V 4.547608 10.285314 Total kinetic energy from orbitals= 1.314701336827D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112079/Gau-28393.EIn" output file "/scratch/webmo-13362/112079/Gau-28393.EOu" message file "/scratch/webmo-13362/112079/Gau-28393.EMs" fchk file "/scratch/webmo-13362/112079/Gau-28393.EFC" mat. el file "/scratch/webmo-13362/112079/Gau-28393.EUF" Writing Wrt12E file "/scratch/webmo-13362/112079/Gau-28393.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: C2H3N acetonitrile NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.24049 2 C 1 s Val( 2s) 1.13228 -0.22765 3 C 1 s Ryd( 3s) 0.00008 2.07282 4 C 1 s Ryd( 4s) 0.00001 3.41242 5 C 1 px Val( 2p) 1.27600 -0.13785 6 C 1 px Ryd( 3p) 0.00031 0.61024 7 C 1 py Val( 2p) 1.27600 -0.13785 8 C 1 py Ryd( 3p) 0.00031 0.61024 9 C 1 pz Val( 2p) 1.08958 -0.10238 10 C 1 pz Ryd( 3p) 0.00024 0.46964 11 C 1 dxy Ryd( 3d) 0.00104 1.98478 12 C 1 dxz Ryd( 3d) 0.00047 1.87869 13 C 1 dyz Ryd( 3d) 0.00047 1.87869 14 C 1 dx2y2 Ryd( 3d) 0.00104 1.98478 15 C 1 dz2 Ryd( 3d) 0.00119 2.26507 16 C 2 s Cor( 1s) 2.00000 -10.23171 17 C 2 s Val( 2s) 0.85739 -0.08456 18 C 2 s Ryd( 3s) 0.00563 1.05710 19 C 2 s Ryd( 4s) 0.00023 3.61959 20 C 2 px Val( 2p) 0.92067 -0.09574 21 C 2 px Ryd( 3p) 0.00190 0.58811 22 C 2 py Val( 2p) 0.92067 -0.09574 23 C 2 py Ryd( 3p) 0.00190 0.58811 24 C 2 pz Val( 2p) 0.99647 0.11231 25 C 2 pz Ryd( 3p) 0.01983 0.71135 26 C 2 dxy Ryd( 3d) 0.00001 1.72879 27 C 2 dxz Ryd( 3d) 0.00137 2.24612 28 C 2 dyz Ryd( 3d) 0.00137 2.24612 29 C 2 dx2y2 Ryd( 3d) 0.00001 1.72879 30 C 2 dz2 Ryd( 3d) 0.00116 3.02278 31 N 3 s Cor( 1s) 2.00000 -14.33300 32 N 3 s Val( 2s) 1.59415 -0.36705 33 N 3 s Ryd( 3s) 0.00201 1.86045 34 N 3 s Ryd( 4s) 0.00000 3.93988 35 N 3 px Val( 2p) 1.09478 -0.13943 36 N 3 px Ryd( 3p) 0.00019 0.79896 37 N 3 py Val( 2p) 1.09478 -0.13943 38 N 3 py Ryd( 3p) 0.00019 0.79896 39 N 3 pz Val( 2p) 1.52068 -0.13772 40 N 3 pz Ryd( 3p) 0.00205 0.82404 41 N 3 dxy Ryd( 3d) 0.00000 1.76569 42 N 3 dxz Ryd( 3d) 0.00381 2.00171 43 N 3 dyz Ryd( 3d) 0.00381 2.00171 44 N 3 dx2y2 Ryd( 3d) 0.00000 1.76569 45 N 3 dz2 Ryd( 3d) 0.00515 2.61359 46 H 4 s Val( 1s) 0.72299 0.07150 47 H 4 s Ryd( 2s) 0.00059 0.60969 48 H 5 s Val( 1s) 0.72299 0.07150 49 H 5 s Ryd( 2s) 0.00059 0.60969 50 H 6 s Val( 1s) 0.72299 0.07150 51 H 6 s Ryd( 2s) 0.00059 0.60969 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77901 2.00000 4.77386 0.00515 6.77901 C 2 0.27138 2.00000 3.69521 0.03342 5.72862 N 3 -0.32161 2.00000 5.30439 0.01723 7.32161 H 4 0.27641 0.00000 0.72299 0.00059 0.72359 H 5 0.27641 0.00000 0.72299 0.00059 0.72359 H 6 0.27641 0.00000 0.72299 0.00059 0.72359 ==================================================================== * Total * 0.00000 5.99999 15.94244 0.05757 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 15.94244 ( 99.6402% of 16) Natural Minimal Basis 21.94243 ( 99.7383% of 22) Natural Rydberg Basis 0.05757 ( 0.2617% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.64) C 2 [core]2s( 0.86)2p( 2.84)3s( 0.01)3p( 0.02) N 3 [core]2s( 1.59)2p( 3.71)3d( 0.01) H 4 1s( 0.72) H 5 1s( 0.72) H 6 1s( 0.72) 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 21.85945 0.14055 3 7 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.85946 ( 99.122% of 16) ================== ============================= Total Lewis 21.85945 ( 99.361% of 22) ----------------------------------------------------- Valence non-Lewis 0.11274 ( 0.512% of 22) Rydberg non-Lewis 0.02781 ( 0.126% of 22) ================== ============================= Total non-Lewis 0.14055 ( 0.639% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 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) N 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. (1.96994) LP ( 1) N 3 s( 54.20%)p 0.84( 45.74%)d 0.00( 0.06%) 0.0000 0.7360 0.0155 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6757 -0.0283 0.0000 0.0000 0.0000 0.0000 -0.0252 5. (1.99559) BD ( 1) C 1- C 2 ( 49.86%) 0.7061* C 1 s( 25.96%)p 2.85( 73.97%)d 0.00( 0.08%) 0.0000 0.5095 0.0036 0.0010 0.0000 0.0000 0.0000 0.0000 0.8600 0.0043 0.0000 0.0000 0.0000 0.0000 0.0278 ( 50.14%) 0.7081* C 2 s( 52.67%)p 0.90( 47.27%)d 0.00( 0.06%) 0.0000 0.7249 0.0337 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.6875 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0239 6. (1.97339) BD ( 1) C 1- H 4 ( 63.62%) 0.7976* C 1 s( 24.68%)p 3.05( 75.24%)d 0.00( 0.07%) 0.0000 0.4968 -0.0008 -0.0004 0.0000 0.0000 0.8161 -0.0037 -0.2939 -0.0059 0.0000 0.0000 -0.0104 -0.0232 -0.0099 ( 36.38%) 0.6032* H 4 s(100.00%) 1.0000 0.0012 7. (1.97339) BD ( 1) C 1- H 5 ( 63.62%) 0.7976* C 1 s( 24.68%)p 3.05( 75.24%)d 0.00( 0.07%) 0.0000 0.4968 -0.0008 -0.0004 0.7068 -0.0032 -0.4080 0.0019 -0.2939 -0.0059 -0.0201 -0.0090 0.0052 0.0116 -0.0099 ( 36.38%) 0.6032* H 5 s(100.00%) 1.0000 0.0012 8. (1.97339) BD ( 1) C 1- H 6 ( 63.62%) 0.7976* C 1 s( 24.68%)p 3.05( 75.24%)d 0.00( 0.07%) 0.0000 0.4968 -0.0008 -0.0004 -0.7068 0.0032 -0.4080 0.0019 -0.2939 -0.0059 0.0201 0.0090 0.0052 0.0116 -0.0099 ( 36.38%) 0.6032* H 6 s(100.00%) 1.0000 0.0012 9. (1.99701) BD ( 1) C 2- N 3 ( 42.45%) 0.6515* C 2 s( 47.27%)p 1.11( 52.65%)d 0.00( 0.08%) 0.0000 0.6864 -0.0391 0.0047 0.0000 0.0000 0.0000 0.0000 0.7223 0.0698 0.0000 0.0000 0.0000 0.0000 0.0282 ( 57.55%) 0.7586* N 3 s( 45.78%)p 1.18( 53.88%)d 0.01( 0.34%) 0.0000 0.6759 -0.0299 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7339 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0582 10. (1.98837) BD ( 2) C 2- N 3 ( 45.48%) 0.6744* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0006 0.0337 0.0000 0.0000 0.0000 ( 54.52%) 0.7384* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0133 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0590 0.0000 0.0000 0.0000 11. (1.98837) BD ( 3) C 2- N 3 ( 45.48%) 0.6744* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0337 0.0006 0.0000 ( 54.52%) 0.7384* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0590 0.0001 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01547) BD*( 1) C 1- C 2 ( 50.14%) 0.7081* C 1 s( 25.96%)p 2.85( 73.97%)d 0.00( 0.08%) 0.0000 -0.5095 -0.0036 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8600 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0278 ( 49.86%) -0.7061* C 2 s( 52.67%)p 0.90( 47.27%)d 0.00( 0.06%) 0.0000 -0.7249 -0.0337 0.0025 0.0000 0.0000 0.0000 0.0000 0.6875 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0239 13. (0.00788) BD*( 1) C 1- H 4 ( 36.38%) 0.6032* C 1 s( 24.68%)p 3.05( 75.24%)d 0.00( 0.07%) 0.0000 -0.4968 0.0008 0.0004 0.0000 0.0000 -0.8161 0.0037 0.2939 0.0059 0.0000 0.0000 0.0104 0.0232 0.0099 ( 63.62%) -0.7976* H 4 s(100.00%) -1.0000 -0.0012 14. (0.00788) BD*( 1) C 1- H 5 ( 36.38%) 0.6032* C 1 s( 24.68%)p 3.05( 75.24%)d 0.00( 0.07%) 0.0000 -0.4968 0.0008 0.0004 -0.7068 0.0032 0.4080 -0.0019 0.2939 0.0059 0.0201 0.0090 -0.0052 -0.0116 0.0099 ( 63.62%) -0.7976* H 5 s(100.00%) -1.0000 -0.0012 15. (0.00788) BD*( 1) C 1- H 6 ( 36.38%) 0.6032* C 1 s( 24.68%)p 3.05( 75.24%)d 0.00( 0.07%) 0.0000 -0.4968 0.0008 0.0004 0.7068 -0.0032 0.4080 -0.0019 0.2939 0.0059 -0.0201 -0.0090 -0.0052 -0.0116 0.0099 ( 63.62%) -0.7976* H 6 s(100.00%) -1.0000 -0.0012 16. (0.00895) BD*( 1) C 2- N 3 ( 57.55%) 0.7586* C 2 s( 47.27%)p 1.11( 52.65%)d 0.00( 0.08%) 0.0000 0.6864 -0.0391 0.0047 0.0000 0.0000 0.0000 0.0000 0.7223 0.0698 0.0000 0.0000 0.0000 0.0000 0.0282 ( 42.45%) -0.6515* N 3 s( 45.78%)p 1.18( 53.88%)d 0.01( 0.34%) 0.0000 0.6759 -0.0299 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7339 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0582 17. (0.03234) BD*( 2) C 2- N 3 ( 54.52%) 0.7384* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0006 0.0337 0.0000 0.0000 0.0000 ( 45.48%) -0.6744* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0133 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0590 0.0000 0.0000 0.0000 18. (0.03234) BD*( 3) C 2- N 3 ( 54.52%) 0.7384* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0337 0.0006 0.0000 ( 45.48%) -0.6744* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0590 0.0001 0.0000 19. (0.00060) RY ( 1) C 1 s( 0.00%)p 1.00( 48.67%)d 1.05( 51.33%) 0.0000 0.0000 0.0000 0.0000 0.0165 0.6975 0.0000 0.0000 0.0000 0.0000 0.1554 0.6994 0.0000 0.0000 0.0000 20. (0.00060) RY ( 2) C 1 s( 0.00%)p 1.00( 48.67%)d 1.05( 51.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 0.6975 0.0000 0.0000 0.0000 0.0000 0.6994 0.1554 0.0000 21. (0.00015) RY ( 3) C 1 s( 36.26%)p 1.68( 61.08%)d 0.07( 2.66%) 0.0000 0.0046 0.5717 -0.1892 0.0000 0.0000 0.0000 0.0000 -0.0035 0.7815 0.0000 0.0000 0.0000 0.0000 -0.1631 22. (0.00004) RY ( 4) C 1 s( 59.97%)p 0.42( 25.03%)d 0.25( 15.01%) 23. (0.00000) RY ( 5) C 1 s( 47.59%)p 0.07( 3.12%)d 1.04( 49.29%) 24. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 1.28%)d77.14( 98.72%) 25. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 50.14%)d 0.99( 49.86%) 26. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 50.14%)d 0.99( 49.86%) 27. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 1.28%)d77.14( 98.72%) 28. (0.00000) RY (10) C 1 s( 56.18%)p 0.19( 10.89%)d 0.59( 32.94%) 29. (0.01907) RY ( 1) C 2 s( 16.69%)p 4.99( 83.22%)d 0.01( 0.08%) 0.0000 0.0406 0.4020 0.0606 0.0000 0.0000 0.0000 0.0000 0.0695 -0.9096 0.0000 0.0000 0.0000 0.0000 0.0290 30. (0.00202) RY ( 2) C 2 s( 0.00%)p 1.00( 73.26%)d 0.36( 26.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0411 0.8550 0.0000 0.0000 0.0000 0.0000 -0.5136 -0.0596 0.0000 31. (0.00202) RY ( 3) C 2 s( 0.00%)p 1.00( 73.26%)d 0.36( 26.74%) 0.0000 0.0000 0.0000 0.0000 0.0411 0.8550 0.0000 0.0000 0.0000 0.0000 -0.0596 -0.5136 0.0000 0.0000 0.0000 32. (0.00057) RY ( 4) C 2 s( 89.29%)p 0.12( 10.71%)d 0.00( 0.00%) 0.0000 -0.0121 0.8080 -0.4898 0.0000 0.0000 0.0000 0.0000 0.0267 0.3262 0.0000 0.0000 0.0000 0.0000 0.0059 33. (0.00000) RY ( 5) C 2 s( 0.17%)p 0.42( 0.07%)d99.99( 99.75%) 34. (0.00000) RY ( 6) C 2 s( 93.91%)p 0.06( 6.07%)d 0.00( 0.02%) 35. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 36. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 26.59%)d 2.76( 73.41%) 37. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 26.59%)d 2.76( 73.41%) 38. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 39. (0.00090) RY ( 1) N 3 s( 62.49%)p 0.57( 35.75%)d 0.03( 1.76%) 0.0000 0.0271 0.7898 0.0202 0.0000 0.0000 0.0000 0.0000 -0.0276 0.5973 0.0000 0.0000 0.0000 0.0000 -0.1325 40. (0.00002) RY ( 2) N 3 s( 38.14%)p 1.61( 61.40%)d 0.01( 0.46%) 41. (0.00001) RY ( 3) N 3 s( 0.00%)p 1.00( 88.25%)d 0.13( 11.75%) 42. (0.00001) RY ( 4) N 3 s( 0.00%)p 1.00( 88.25%)d 0.13( 11.75%) 43. (0.00000) RY ( 5) N 3 s( 86.35%)p 0.03( 2.89%)d 0.12( 10.76%) 44. (0.00000) RY ( 6) N 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 45. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00( 11.92%)d 7.39( 88.08%) 46. (0.00000) RY ( 8) N 3 s( 0.00%)p 1.00( 11.92%)d 7.39( 88.08%) 47. (0.00000) RY ( 9) N 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 48. (0.00000) RY (10) N 3 s( 13.04%)p 0.03( 0.34%)d 6.64( 86.62%) 49. (0.00059) RY ( 1) H 4 s(100.00%) -0.0012 1.0000 50. (0.00059) RY ( 1) H 5 s(100.00%) -0.0012 1.0000 51. (0.00059) RY ( 1) H 6 s(100.00%) -0.0012 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 3 -- -- 0.0 0.0 -- -- -- -- 6. BD ( 1) C 1- H 4 110.3 90.0 109.2 90.0 1.1 -- -- -- 7. BD ( 1) C 1- H 5 110.3 330.0 109.2 330.0 1.1 -- -- -- 8. BD ( 1) C 1- H 6 110.3 210.0 109.2 210.0 1.1 -- -- -- 10. BD ( 2) C 2- N 3 0.0 0.0 88.8 0.0 88.8 91.1 180.0 88.9 11. BD ( 3) C 2- N 3 0.0 0.0 88.8 270.0 88.8 91.1 270.0 88.9 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 3 12. BD*( 1) C 1- C 2 7.77 0.82 0.071 4. LP ( 1) N 3 29. RY ( 1) C 2 12.83 1.07 0.104 4. LP ( 1) N 3 34. RY ( 6) C 2 0.84 4.09 0.052 5. BD ( 1) C 1- C 2 16. BD*( 1) C 2- N 3 2.99 1.53 0.060 5. BD ( 1) C 1- C 2 39. RY ( 1) N 3 0.78 2.27 0.038 6. BD ( 1) C 1- H 4 12. BD*( 1) C 1- C 2 0.54 0.94 0.020 6. BD ( 1) C 1- H 4 16. BD*( 1) C 2- N 3 2.49 1.41 0.053 6. BD ( 1) C 1- H 4 18. BD*( 3) C 2- N 3 6.61 0.62 0.057 6. BD ( 1) C 1- H 4 30. RY ( 2) C 2 1.24 1.53 0.039 7. BD ( 1) C 1- H 5 12. BD*( 1) C 1- C 2 0.54 0.94 0.020 7. BD ( 1) C 1- H 5 16. BD*( 1) C 2- N 3 2.49 1.41 0.053 7. BD ( 1) C 1- H 5 17. BD*( 2) C 2- N 3 4.96 0.62 0.049 7. BD ( 1) C 1- H 5 18. BD*( 3) C 2- N 3 1.65 0.62 0.029 7. BD ( 1) C 1- H 5 31. RY ( 3) C 2 0.93 1.53 0.034 8. BD ( 1) C 1- H 6 12. BD*( 1) C 1- C 2 0.54 0.94 0.020 8. BD ( 1) C 1- H 6 16. BD*( 1) C 2- N 3 2.49 1.41 0.053 8. BD ( 1) C 1- H 6 17. BD*( 2) C 2- N 3 4.96 0.62 0.049 8. BD ( 1) C 1- H 6 18. BD*( 3) C 2- N 3 1.65 0.62 0.029 8. BD ( 1) C 1- H 6 31. RY ( 3) C 2 0.93 1.53 0.034 9. BD ( 1) C 2- N 3 12. BD*( 1) C 1- C 2 3.26 1.27 0.058 10. BD ( 2) C 2- N 3 14. BD*( 1) C 1- H 5 1.95 0.76 0.034 10. BD ( 2) C 2- N 3 15. BD*( 1) C 1- H 6 1.95 0.76 0.034 10. BD ( 2) C 2- N 3 19. RY ( 1) C 1 0.53 1.68 0.027 11. BD ( 3) C 2- N 3 13. BD*( 1) C 1- H 4 2.60 0.76 0.040 11. BD ( 3) C 2- N 3 14. BD*( 1) C 1- H 5 0.65 0.76 0.020 11. BD ( 3) C 2- N 3 15. BD*( 1) C 1- H 6 0.65 0.76 0.020 11. BD ( 3) C 2- N 3 20. RY ( 2) C 1 0.53 1.68 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.24049 2. CR ( 1) C 2 2.00000 -10.23171 3. CR ( 1) N 3 2.00000 -14.33300 4. LP ( 1) N 3 1.96994 -0.39262 29(v),12(v),34(v) 5. BD ( 1) C 1- C 2 1.99559 -0.63093 16(g),39(v) 6. BD ( 1) C 1- H 4 1.97339 -0.51330 18(v),16(v),30(v),12(g) 7. BD ( 1) C 1- H 5 1.97339 -0.51330 17(v),16(v),18(v),31(v) 12(g) 8. BD ( 1) C 1- H 6 1.97339 -0.51330 17(v),16(v),18(v),31(v) 12(g) 9. BD ( 1) C 2- N 3 1.99701 -0.84183 12(g) 10. BD ( 2) C 2- N 3 1.98837 -0.33672 14(v),15(v),19(v) 11. BD ( 3) C 2- N 3 1.98837 -0.33672 13(v),14(v),15(v),20(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- C 2 0.01547 0.42931 13. BD*( 1) C 1- H 4 0.00788 0.41982 14. BD*( 1) C 1- H 5 0.00788 0.41982 15. BD*( 1) C 1- H 6 0.00788 0.41982 16. BD*( 1) C 2- N 3 0.00895 0.89552 17. BD*( 2) C 2- N 3 0.03234 0.10393 18. BD*( 3) C 2- N 3 0.03234 0.10393 19. RY ( 1) C 1 0.00060 1.34026 20. RY ( 2) C 1 0.00060 1.34026 21. RY ( 3) C 1 0.00015 0.88456 22. RY ( 4) C 1 0.00004 2.54194 23. RY ( 5) C 1 0.00000 2.98376 24. RY ( 6) C 1 0.00000 1.88956 25. RY ( 7) C 1 0.00000 1.23922 26. RY ( 8) C 1 0.00000 1.23922 27. RY ( 9) C 1 0.00000 1.88956 28. RY (10) C 1 0.00000 1.80266 29. RY ( 1) C 2 0.01907 0.67482 30. RY ( 2) C 2 0.00202 1.01683 31. RY ( 3) C 2 0.00202 1.01683 32. RY ( 4) C 2 0.00057 0.99663 33. RY ( 5) C 2 0.00000 3.02529 34. RY ( 6) C 2 0.00000 3.69862 35. RY ( 7) C 2 0.00000 1.72638 36. RY ( 8) C 2 0.00000 1.81994 37. RY ( 9) C 2 0.00000 1.81994 38. RY (10) C 2 0.00000 1.72638 39. RY ( 1) N 3 0.00090 1.64204 40. RY ( 2) N 3 0.00002 1.04592 41. RY ( 3) N 3 0.00001 0.88122 42. RY ( 4) N 3 0.00001 0.88122 43. RY ( 5) N 3 0.00000 3.78563 44. RY ( 6) N 3 0.00000 1.76387 45. RY ( 7) N 3 0.00000 1.91876 46. RY ( 8) N 3 0.00000 1.91876 47. RY ( 9) N 3 0.00000 1.76387 48. RY (10) N 3 0.00000 2.75104 49. RY ( 1) H 4 0.00059 0.60900 50. RY ( 1) H 5 0.00059 0.60900 51. RY ( 1) H 6 0.00059 0.60900 ------------------------------- Total Lewis 21.85945 ( 99.3612%) Valence non-Lewis 0.11274 ( 0.5124%) Rydberg non-Lewis 0.02781 ( 0.1264%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 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); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.14055, f(w)=0.71281 converged after 34 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.14055 0.01111 0.71281 0.84376 0.84376 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 0 1 1 1 2. C 1 0 3 0 0 0 3. N 0 3 1 0 0 0 4. H 1 0 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* 93.82 2 (2) 1.26 C 1- C 2, ( C 1- H 4), ( C 2- N 3), N 3 3 (3) 1.26 C 1- C 2, ( C 1- H 5), ( C 2- N 3), N 3 4 (3) 1.26 C 1- C 2, ( C 1- H 6), ( C 2- N 3), N 3 5 1.14 ( C 1- C 2), C 2- N 3, C 1, ( N 3) 6 0.49 C 1- C 2, ( C 1- H 4), ( C 2- N 3), H 4 7 0.32 C 1- C 2, ( C 1- H 5), ( C 2- N 3), H 5 8 0.32 C 1- C 2, ( C 1- H 6), ( C 2- N 3), H 6 9 0.13 ( C 1- C 2), ( C 2- N 3), C 2, N 3 10 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0114 1.0364 0.0000 0.9825 0.9842 0.9842 c --- 0.9850 0.0000 0.7150 0.7161 0.7161 i --- 0.0513 0.0000 0.2676 0.2680 0.2680 2. C t 1.0364 0.0013 2.9610 0.0000 0.0000 0.0000 c 0.9850 --- 2.6226 0.0000 0.0000 0.0000 i 0.0513 --- 0.3384 0.0000 0.0000 0.0000 3. N t 0.0000 2.9610 1.0277 0.0000 0.0000 0.0000 c 0.0000 2.6226 --- 0.0000 0.0000 0.0000 i 0.0000 0.3384 --- 0.0000 0.0000 0.0000 4. H t 0.9825 0.0000 0.0000 0.0049 0.0000 0.0000 c 0.7150 0.0000 0.0000 --- 0.0000 0.0000 i 0.2676 0.0000 0.0000 --- 0.0000 0.0000 5. H t 0.9842 0.0000 0.0000 0.0000 0.0032 0.0000 c 0.7161 0.0000 0.0000 0.0000 --- 0.0000 i 0.2680 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9842 0.0000 0.0000 0.0000 0.0000 0.0032 c 0.7161 0.0000 0.0000 0.0000 0.0000 --- i 0.2680 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9873 3.1323 0.8550 2. C 3.9973 3.6076 0.3897 3. N 2.9610 2.6226 0.3384 4. H 0.9825 0.7150 0.2676 5. H 0.9842 0.7161 0.2680 6. H 0.9842 0.7161 0.2680 $NRTSTR STR ! Wgt = 93.82% LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 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-13362/112079/Gau-28393.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H3N acetonitrile NAtoms= 6 NBasis= 51 NBsUse= 51 ICharg= 0 Multip= 1 NE= 22 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= -132.754928467 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C2H3N1\BESSELMAN\24-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C2H3N acetonitrile\\0,1\C,0,0.,0.,0.\C,0,0.,0.,1.461532\N,0,0.,0.,2.6 21833\H,0,0.,1.026414,-0.38016\H,0,0.888901,-0.513207,-0.38016\H,0,-0. 888901,-0.513207,-0.38016\\Version=EM64L-G09RevD.01\State=1-A1\HF=-132 .7549285\RMSD=8.545e-09\Dipole=0.,0.,-1.5003548\Quadrupole=0.7742434,0 .7742434,-1.5484868,0.,0.,0.\PG=C03V [C3(C1C1N1),3SGV(H1)]\\@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 16.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:16:39 2017.