Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112156/Gau-8495.inp" -scrdir="/scratch/webmo-13362/112156/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8496. 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; ------ CN(-1) ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C N 1 B1 Variables: B1 1.1841 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.184100 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.637592 2 7 0 0.000000 0.000000 0.546508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7776863 55.7776863 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.7699035223 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 30 RedAO= T EigKep= 1.35D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=992031. 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) = -92.8245317769 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01695 Alpha occ. eigenvalues -- -0.01695 0.01857 Alpha virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84602 0.84602 Alpha virt. eigenvalues -- 0.88516 0.94032 1.06380 1.06380 1.13253 Alpha virt. eigenvalues -- 1.53881 1.86307 1.86307 1.88433 1.88433 Alpha virt. eigenvalues -- 2.28010 2.28010 2.66829 2.89717 2.89717 Alpha virt. eigenvalues -- 3.18393 3.94756 4.29907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01695 1 1 C 1S 0.00011 0.99260 -0.13966 0.15305 0.00000 2 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.34580 5 2PZ -0.00038 0.00225 0.21478 0.03686 0.00000 6 3S -0.00154 -0.00483 0.12166 -0.36239 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.22829 9 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 10 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 11 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 12 4ZZ -0.00079 -0.00874 0.01820 0.02779 0.00000 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 0.03034 16 2 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 17 2S 0.03450 -0.00035 0.37608 0.25746 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.46196 20 2PZ -0.00135 0.00052 -0.18404 0.35876 0.00000 21 3S 0.00466 0.00053 0.35044 0.46752 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.32303 24 3PZ -0.00055 0.00100 -0.03883 0.23675 0.00000 25 4XX -0.00824 -0.00019 -0.01403 -0.00320 0.00000 26 4YY -0.00824 -0.00019 -0.01403 -0.00320 0.00000 27 4ZZ -0.00742 -0.00070 0.00653 -0.04142 0.00000 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 -0.02691 6 7 8 9 10 O O V V V Eigenvalues -- -0.01695 0.01857 0.35435 0.35435 0.59206 1 1 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 2 2S 0.00000 0.11919 0.00000 0.00000 0.07050 3 2PX 0.34580 0.00000 0.00000 0.41688 0.00000 4 2PY 0.00000 0.00000 0.41688 0.00000 0.00000 5 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 6 3S 0.00000 0.59240 0.00000 0.00000 -3.23995 7 3PX 0.22829 0.00000 0.00000 0.73655 0.00000 8 3PY 0.00000 0.00000 0.73655 0.00000 0.00000 9 3PZ 0.00000 -0.21629 0.00000 0.00000 -2.58729 10 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 11 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 12 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01360 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03034 0.00000 0.00000 -0.01382 0.00000 15 4YZ 0.00000 0.00000 -0.01382 0.00000 0.00000 16 2 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 17 2S 0.00000 -0.00527 0.00000 0.00000 0.17365 18 2PX 0.46196 0.00000 0.00000 -0.41030 0.00000 19 2PY 0.00000 0.00000 -0.41030 0.00000 0.00000 20 2PZ 0.00000 0.36802 0.00000 0.00000 -0.07302 21 3S 0.00000 0.14579 0.00000 0.00000 3.34770 22 3PX 0.32303 0.00000 0.00000 -0.61609 0.00000 23 3PY 0.00000 0.00000 -0.61609 0.00000 0.00000 24 3PZ 0.00000 0.24521 0.00000 0.00000 -1.60913 25 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03450 26 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03450 27 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02691 0.00000 0.00000 -0.00804 0.00000 30 4YZ 0.00000 0.00000 -0.00804 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84602 0.84602 0.88516 0.94032 1.06380 1 1 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 2 2S 0.00000 0.00000 -0.66574 1.24442 0.00000 3 2PX 0.00000 -1.01602 0.00000 0.00000 0.33266 4 2PY -1.01602 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.74457 0.13390 0.00000 6 3S 0.00000 0.00000 1.69532 -0.48027 0.00000 7 3PX 0.00000 1.04032 0.00000 0.00000 -0.76085 8 3PY 1.04032 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.26478 0.08383 0.00000 10 4XX 0.00000 0.00000 -0.07908 0.07137 0.00000 11 4YY 0.00000 0.00000 -0.07908 0.07137 0.00000 12 4ZZ 0.00000 0.00000 -0.03829 0.15998 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03804 0.00000 0.00000 -0.07052 15 4YZ -0.03804 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.04081 0.04331 0.00000 17 2S 0.00000 0.00000 -0.28682 -0.01809 0.00000 18 2PX 0.00000 -0.21951 0.00000 0.00000 -0.96831 19 2PY -0.21951 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.35651 -0.34913 0.00000 21 3S 0.00000 0.00000 -0.36736 -0.42828 0.00000 22 3PX 0.00000 0.09625 0.00000 0.00000 1.30771 23 3PY 0.09625 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.05793 1.22075 0.00000 25 4XX 0.00000 0.00000 -0.06416 -0.03398 0.00000 26 4YY 0.00000 0.00000 -0.06416 -0.03398 0.00000 27 4ZZ 0.00000 0.00000 -0.06390 0.02542 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08228 0.00000 0.00000 0.00439 30 4YZ 0.08228 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.06380 1.13253 1.53881 1.86307 1.86307 1 1 C 1S 0.00000 0.06632 -0.03951 0.00000 0.00000 2 2S 0.00000 -0.34192 0.46481 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.33266 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.77267 0.14652 0.00000 0.00000 6 3S 0.00000 -0.78413 -4.56654 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.76085 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.13822 -2.47439 0.00000 0.00000 10 4XX 0.00000 -0.08347 0.12431 0.58362 0.00000 11 4YY 0.00000 -0.08347 0.12431 -0.58362 0.00000 12 4ZZ 0.00000 0.20805 -0.19611 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.67390 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.07052 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.07225 -0.05665 0.00000 0.00000 17 2S 0.00000 -0.37797 -1.70543 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.96831 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72828 0.34984 0.00000 0.00000 21 3S 0.00000 1.65637 6.12100 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 1.30771 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.26520 -2.37761 0.00000 0.00000 25 4XX 0.00000 -0.04591 -0.25015 0.56590 0.00000 26 4YY 0.00000 -0.04591 -0.25015 -0.56590 0.00000 27 4ZZ 0.00000 -0.36039 -0.20365 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.65345 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00439 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.88433 1.88433 2.28010 2.28010 2.66829 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10739 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14525 3 2PX 0.00000 -0.25321 0.00000 0.00000 0.00000 4 2PY -0.25321 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15892 6 3S 0.00000 0.00000 0.00000 0.00000 -0.31571 7 3PX 0.00000 0.09245 0.00000 0.00000 0.00000 8 3PY 0.09245 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04702 10 4XX 0.00000 0.00000 -0.65062 0.00000 -0.60859 11 4YY 0.00000 0.00000 0.65062 0.00000 -0.60859 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.74673 13 4XY 0.00000 0.00000 0.00000 -0.75127 0.00000 14 4XZ 0.00000 0.61077 0.00000 0.00000 0.00000 15 4YZ 0.61077 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06158 17 2S 0.00000 0.00000 0.00000 0.00000 -0.66006 18 2PX 0.00000 -0.20788 0.00000 0.00000 0.00000 19 2PY -0.20788 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50860 21 3S 0.00000 0.00000 0.00000 0.00000 1.15976 22 3PX 0.00000 0.01212 0.00000 0.00000 0.00000 23 3PY 0.01212 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.84946 25 4XX 0.00000 0.00000 0.66609 0.00000 -0.45472 26 4YY 0.00000 0.00000 -0.66609 0.00000 -0.45472 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.45360 28 4XY 0.00000 0.00000 0.00000 0.76913 0.00000 29 4XZ 0.00000 -0.59826 0.00000 0.00000 0.00000 30 4YZ -0.59826 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.89717 2.89717 3.18393 3.94756 4.29907 1 1 C 1S 0.00000 0.00000 -0.02814 -0.04250 -0.44193 2 2S 0.00000 0.00000 -1.06752 0.71213 3.05895 3 2PX 0.27064 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.27064 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.30993 0.26791 -0.34774 6 3S 0.00000 0.00000 -2.02328 -2.00551 1.13238 7 3PX 0.30370 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.30370 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.05505 -1.09047 0.23269 10 4XX 0.00000 0.00000 0.46702 -0.20299 -1.66276 11 4YY 0.00000 0.00000 0.46702 -0.20299 -1.66276 12 4ZZ 0.00000 0.00000 -1.08273 -0.16100 -2.09378 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.02173 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.02173 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.04507 -0.46705 0.09454 17 2S 0.00000 0.00000 0.00655 1.08208 0.11893 18 2PX -0.14380 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.14380 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.84928 0.22315 -0.42127 21 3S 0.00000 0.00000 2.81492 3.94022 -0.89144 22 3PX -0.41194 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.41194 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.53421 -1.01918 0.11952 25 4XX 0.00000 0.00000 -0.59417 -1.48111 0.24412 26 4YY 0.00000 0.00000 -0.59417 -1.48111 0.24412 27 4ZZ 0.00000 0.00000 1.43537 -1.52662 0.46830 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.02923 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.02923 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07378 2 2S -0.08762 0.33513 3 2PX 0.00000 0.00000 0.23915 4 2PY 0.00000 0.00000 0.00000 0.23915 5 2PZ 0.03773 -0.01467 0.00000 0.00000 0.48144 6 3S -0.26499 0.41377 0.00000 0.00000 -0.49528 7 3PX 0.00000 0.00000 0.15789 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15789 0.00000 9 3PZ 0.06955 -0.10871 0.00000 0.00000 0.19607 10 4XX -0.01247 -0.01560 0.00000 0.00000 -0.00690 11 4YY -0.01247 -0.01560 0.00000 0.00000 -0.00690 12 4ZZ -0.00811 -0.01495 0.00000 0.00000 0.03726 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02099 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02099 0.00000 16 2 N 1S 0.01421 -0.02512 0.00000 0.00000 -0.08129 17 2S -0.02594 0.04435 0.00000 0.00000 0.18513 18 2PX 0.00000 0.00000 0.31949 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.31949 0.00000 20 2PZ 0.09363 -0.21546 0.00000 0.00000 -0.37615 21 3S 0.01909 -0.05458 0.00000 0.00000 0.05682 22 3PX 0.00000 0.00000 0.22340 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22340 0.00000 24 3PZ 0.03957 -0.09876 0.00000 0.00000 -0.21480 25 4XX 0.00285 -0.00579 0.00000 0.00000 -0.00493 26 4YY 0.00285 -0.00579 0.00000 0.00000 -0.00493 27 4ZZ -0.01198 0.02232 0.00000 0.00000 0.01817 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01861 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01861 0.00000 6 7 8 9 10 6 3S 0.99418 7 3PX 0.00000 0.10423 8 3PY 0.00000 0.00000 0.10423 9 3PZ -0.32657 0.00000 0.00000 0.11205 10 4XX -0.01120 0.00000 0.00000 0.00198 0.00105 11 4YY -0.01120 0.00000 0.00000 0.00198 0.00105 12 4ZZ -0.05260 0.00000 0.00000 0.01875 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01385 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01385 0.00000 0.00000 16 2 N 1S 0.03133 0.00000 0.00000 -0.02057 0.00515 17 2S -0.10144 0.00000 0.00000 0.04967 -0.00993 18 2PX 0.00000 0.21092 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21092 0.00000 0.00000 20 2PZ 0.13122 0.00000 0.00000 -0.08924 0.01222 21 3S -0.08087 0.00000 0.00000 0.02489 -0.00579 22 3PX 0.00000 0.14749 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14749 0.00000 0.00000 24 3PZ 0.10948 0.00000 0.00000 -0.06036 0.00494 25 4XX -0.00285 0.00000 0.00000 0.00013 0.00048 26 4YY -0.00285 0.00000 0.00000 0.00013 0.00048 27 4ZZ 0.00683 0.00000 0.00000 0.00108 -0.00088 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01229 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01229 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ -0.00001 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00515 -0.01478 0.00000 0.00000 0.00000 17 2S -0.00993 0.02828 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02804 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02804 20 2PZ 0.01222 -0.00974 0.00000 0.00000 0.00000 21 3S -0.00579 0.02963 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01960 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01960 24 3PZ 0.00494 -0.00358 0.00000 0.00000 0.00000 25 4XX 0.00048 -0.00058 0.00000 0.00000 0.00000 26 4YY 0.00048 -0.00058 0.00000 0.00000 0.00000 27 4ZZ -0.00088 -0.00073 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00163 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00163 16 17 18 19 20 16 2 N 1S 2.07378 17 2S -0.13761 0.41787 18 2PX 0.00000 0.00000 0.42681 19 2PY 0.00000 0.00000 0.00000 0.42681 20 2PZ -0.03286 0.04233 0.00000 0.00000 0.59604 21 3S -0.24392 0.50310 0.00000 0.00000 0.31376 22 3PX 0.00000 0.00000 0.29845 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29845 0.00000 24 3PZ -0.05197 0.09007 0.00000 0.00000 0.36465 25 4XX -0.01026 -0.01276 0.00000 0.00000 0.00178 26 4YY -0.01026 -0.01276 0.00000 0.00000 0.00178 27 4ZZ -0.00619 -0.01671 0.00000 0.00000 -0.04752 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02486 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02486 0.00000 21 22 23 24 25 21 3S 0.72532 22 3PX 0.00000 0.20869 23 3PY 0.00000 0.00000 0.20869 24 3PZ 0.26565 0.00000 0.00000 0.23538 25 4XX -0.01335 0.00000 0.00000 -0.00116 0.00055 26 4YY -0.01335 0.00000 0.00000 -0.00116 0.00055 27 4ZZ -0.04033 0.00000 0.00000 -0.03039 0.00027 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01739 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01739 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00027 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07378 2 2S -0.01919 0.33513 3 2PX 0.00000 0.00000 0.23915 4 2PY 0.00000 0.00000 0.00000 0.23915 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48144 6 3S -0.04883 0.33610 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08996 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08996 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11171 10 4XX -0.00099 -0.01108 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01108 0.00000 0.00000 0.00000 12 4ZZ -0.00064 -0.01062 0.00000 0.00000 0.00000 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 N 1S 0.00000 -0.00075 0.00000 0.00000 -0.00489 17 2S -0.00052 0.01027 0.00000 0.00000 0.06195 18 2PX 0.00000 0.00000 0.04229 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04229 0.00000 20 2PZ -0.00412 0.06042 0.00000 0.00000 0.12763 21 3S 0.00149 -0.02275 0.00000 0.00000 0.01763 22 3PX 0.00000 0.00000 0.06726 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06726 0.00000 24 3PZ -0.00609 0.05959 0.00000 0.00000 0.03713 25 4XX 0.00001 -0.00086 0.00000 0.00000 -0.00100 26 4YY 0.00001 -0.00086 0.00000 0.00000 -0.00100 27 4ZZ -0.00133 0.00964 0.00000 0.00000 0.00839 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00506 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00506 0.00000 6 7 8 9 10 6 3S 0.99418 7 3PX 0.00000 0.10423 8 3PY 0.00000 0.00000 0.10423 9 3PZ 0.00000 0.00000 0.00000 0.11205 10 4XX -0.00706 0.00000 0.00000 0.00000 0.00105 11 4YY -0.00706 0.00000 0.00000 0.00000 0.00035 12 4ZZ -0.03313 0.00000 0.00000 0.00000 0.00000 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 N 1S 0.00201 0.00000 0.00000 -0.00237 0.00001 17 2S -0.03598 0.00000 0.00000 0.02622 -0.00092 18 2PX 0.00000 0.04510 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04510 0.00000 0.00000 20 2PZ -0.02579 0.00000 0.00000 0.00780 -0.00155 21 3S -0.05003 0.00000 0.00000 0.01576 -0.00168 22 3PX 0.00000 0.09065 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09065 0.00000 0.00000 24 3PZ -0.06185 0.00000 0.00000 -0.00219 -0.00233 25 4XX -0.00089 0.00000 0.00000 0.00006 0.00006 26 4YY -0.00089 0.00000 0.00000 0.00006 0.00002 27 4ZZ 0.00277 0.00000 0.00000 0.00045 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00214 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00214 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00000 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 17 2S -0.00092 0.01159 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00655 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00655 20 2PZ -0.00155 0.00417 0.00000 0.00000 0.00000 21 3S -0.00168 0.01240 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00425 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00425 24 3PZ -0.00233 0.00154 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00013 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00013 0.00000 0.00000 0.00000 27 4ZZ -0.00020 -0.00036 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 N 1S 2.07378 17 2S -0.03058 0.41787 18 2PX 0.00000 0.00000 0.42681 19 2PY 0.00000 0.00000 0.00000 0.42681 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59604 21 3S -0.04192 0.39016 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15498 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15498 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.18936 25 4XX -0.00052 -0.00811 0.00000 0.00000 0.00000 26 4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 27 4ZZ -0.00031 -0.01063 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 3S 0.72532 22 3PX 0.00000 0.20869 23 3PY 0.00000 0.00000 0.20869 24 3PZ 0.00000 0.00000 0.00000 0.23538 25 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 26 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.02703 0.00000 0.00000 0.00000 0.00009 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 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00009 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 C 1S 1.99259 2 2S 0.73395 3 2PX 0.44372 4 2PY 0.44372 5 2PZ 0.83898 6 3S 1.06355 7 3PX 0.33208 8 3PY 0.33208 9 3PZ 0.26954 10 4XX -0.02431 11 4YY -0.02431 12 4ZZ -0.01229 13 4XY 0.00000 14 4XZ 0.01330 15 4YZ 0.01330 16 2 N 1S 1.99268 17 2S 0.82230 18 2PX 0.67574 19 2PY 0.67574 20 2PZ 0.95241 21 3S 0.99978 22 3PX 0.52584 23 3PY 0.52584 24 3PZ 0.44820 25 4XX -0.01948 26 4YY -0.01948 27 4ZZ -0.01412 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 Condensed to atoms (all electrons): 1 2 1 C 5.648238 0.767701 2 N 0.767701 6.816361 Mulliken charges: 1 1 C -0.415939 2 N -0.584061 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.415939 2 N -0.584061 Electronic spatial extent (au): = 48.4593 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8597 YY= -12.8597 ZZ= -17.7024 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6143 YY= 1.6143 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0371 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7037 YYYY= -12.7037 ZZZZ= -51.1804 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2346 XXZZ= -9.7396 YYZZ= -9.7396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.876990352232D+01 E-N=-2.589631519545D+02 KE= 9.215874840189D+01 Symmetry A1 KE= 8.682209483578D+01 Symmetry A2 KE= 8.255043796216D-51 Symmetry B1 KE= 2.668326783056D+00 Symmetry B2 KE= 2.668326783056D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003931 21.962457 2 O -9.867201 15.880005 3 O -0.561946 2.211871 4 O -0.106260 1.902148 5 O -0.016953 1.334163 6 O -0.016953 1.334163 7 O 0.018567 1.454566 8 V 0.354346 1.420226 9 V 0.354346 1.420226 10 V 0.592056 1.093441 11 V 0.846018 2.098123 12 V 0.846018 2.098123 13 V 0.885156 2.094042 14 V 0.940320 1.728008 15 V 1.063796 2.829012 16 V 1.063796 2.829012 17 V 1.132526 3.342097 18 V 1.538808 2.688705 19 V 1.863069 2.609558 20 V 1.863069 2.609558 21 V 1.884334 2.836273 22 V 1.884334 2.836273 23 V 2.280100 3.049891 24 V 2.280101 3.049891 25 V 2.668285 3.914441 26 V 2.897166 3.820274 27 V 2.897166 3.820274 28 V 3.183926 5.432356 29 V 3.947564 9.571530 30 V 4.299073 9.748770 Total kinetic energy from orbitals= 9.215874840189D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112156/Gau-8496.EIn" output file "/scratch/webmo-13362/112156/Gau-8496.EOu" message file "/scratch/webmo-13362/112156/Gau-8496.EMs" fchk file "/scratch/webmo-13362/112156/Gau-8496.EFC" mat. el file "/scratch/webmo-13362/112156/Gau-8496.EUF" Writing Wrt12E file "/scratch/webmo-13362/112156/Gau-8496.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 465 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: CN(-1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -9.86714 2 C 1 s Val( 2s) 1.57057 0.06874 3 C 1 s Ryd( 3s) 0.02865 1.02174 4 C 1 s Ryd( 4s) 0.00004 4.25150 5 C 1 px Val( 2p) 0.74071 0.24319 6 C 1 px Ryd( 3p) 0.00014 0.85119 7 C 1 py Val( 2p) 0.74071 0.24319 8 C 1 py Ryd( 3p) 0.00014 0.85119 9 C 1 pz Val( 2p) 1.14252 0.37781 10 C 1 pz Ryd( 3p) 0.01686 0.86292 11 C 1 dxy Ryd( 3d) 0.00000 2.07726 12 C 1 dxz Ryd( 3d) 0.00197 2.47839 13 C 1 dyz Ryd( 3d) 0.00197 2.47839 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.07725 15 C 1 dz2 Ryd( 3d) 0.00189 2.83972 16 N 2 s Cor( 1s) 2.00000 -14.00389 17 N 2 s Val( 2s) 1.61475 -0.12018 18 N 2 s Ryd( 3s) 0.01106 1.55267 19 N 2 s Ryd( 4s) 0.00000 3.65804 20 N 2 px Val( 2p) 1.25398 0.13728 21 N 2 px Ryd( 3p) 0.00001 1.04280 22 N 2 py Val( 2p) 1.25398 0.13728 23 N 2 py Ryd( 3p) 0.00001 1.04280 24 N 2 pz Val( 2p) 1.60137 0.12710 25 N 2 pz Ryd( 3p) 0.00373 1.08719 26 N 2 dxy Ryd( 3d) 0.00000 2.06591 27 N 2 dxz Ryd( 3d) 0.00320 2.27587 28 N 2 dyz Ryd( 3d) 0.00320 2.27587 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.06591 30 N 2 dz2 Ryd( 3d) 0.00857 2.81071 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24614 2.00000 4.19450 0.05165 6.24614 N 2 -0.75386 2.00000 5.72407 0.02979 7.75386 ==================================================================== * Total * -1.00000 4.00000 9.91857 0.08143 14.00000 Natural Population --------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 9.91857 ( 99.1857% of 10) Natural Minimal Basis 13.91857 ( 99.4183% of 14) Natural Rydberg Basis 0.08143 ( 0.5817% of 14) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.57)2p( 2.62)3s( 0.03)3p( 0.02)3d( 0.01) N 2 [core]2s( 1.61)2p( 4.11)3s( 0.01)3d( 0.01) 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 13.98404 0.01596 2 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 9.98405 ( 99.840% of 10) ================== ============================= Total Lewis 13.98404 ( 99.886% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01596 ( 0.114% of 14) ================== ============================= Total non-Lewis 0.01596 ( 0.114% of 14) ------------------------------------------------------- (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) N 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. (1.99646) LP ( 1) C 1 s( 66.63%)p 0.50( 33.35%)d 0.00( 0.02%) 0.0000 0.8152 0.0424 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.5765 0.0340 0.0000 0.0000 0.0000 0.0000 -0.0138 4. (1.98759) LP ( 1) N 2 s( 50.23%)p 0.99( 49.69%)d 0.00( 0.08%) 0.0000 0.7075 0.0419 0.0002 0.0000 0.0000 0.0000 0.0000 0.7046 -0.0193 0.0000 0.0000 0.0000 0.0000 -0.0289 5. (2.00000) BD ( 1) C 1- N 2 ( 37.58%) 0.6130* C 1 s( 35.09%)p 1.84( 64.72%)d 0.01( 0.20%) 0.0000 0.5694 -0.1631 0.0027 0.0000 0.0000 0.0000 0.0000 0.7981 0.1010 0.0000 0.0000 0.0000 0.0000 0.0446 ( 62.42%) 0.7900* N 2 s( 50.10%)p 0.99( 49.38%)d 0.01( 0.52%) 0.0000 0.7046 -0.0672 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.7016 -0.0383 0.0000 0.0000 0.0000 0.0000 0.0722 6. (2.00000) BD ( 2) C 1- N 2 ( 37.14%) 0.6094* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0515 0.0000 0.0000 0.0000 ( 62.86%) 0.7928* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 0.0000 0.0000 0.0000 7. (2.00000) BD ( 3) C 1- N 2 ( 37.14%) 0.6094* C 1 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 0.9986 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0515 0.0000 0.0000 ( 62.86%) 0.7928* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0505 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) C 1- N 2 ( 62.42%) 0.7900* C 1 s( 35.09%)p 1.84( 64.72%)d 0.01( 0.20%) ( 37.58%) -0.6130* N 2 s( 50.10%)p 0.99( 49.38%)d 0.01( 0.52%) 9. (0.00000) BD*( 2) C 1- N 2 ( 62.86%) 0.7928* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) ( 37.14%) -0.6094* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 10. (0.00000) BD*( 3) C 1- N 2 ( 62.86%) 0.7928* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) ( 37.14%) -0.6094* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 11. (0.01241) RY ( 1) C 1 s( 42.07%)p 1.37( 57.81%)d 0.00( 0.13%) 0.0000 0.1047 0.6381 0.0502 0.0000 0.0000 0.0000 0.0000 0.1518 -0.7450 0.0000 0.0000 0.0000 0.0000 -0.0354 12. (0.00000) RY ( 2) C 1 s( 26.26%)p 0.63( 16.51%)d 2.18( 57.23%) 13. (0.00000) RY ( 3) C 1 s( 87.11%)p 0.05( 4.40%)d 0.10( 8.49%) 14. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 6) C 1 s( 42.85%)p 0.54( 23.21%)d 0.79( 33.94%) 17. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 19. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 20. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00354) RY ( 1) N 2 s( 54.94%)p 0.61( 33.48%)d 0.21( 11.59%) 0.0000 0.0472 0.7395 -0.0147 0.0000 0.0000 0.0000 0.0000 -0.0897 0.5716 0.0000 0.0000 0.0000 0.0000 -0.3404 22. (0.00000) RY ( 2) N 2 s( 47.19%)p 0.32( 14.98%)d 0.80( 37.83%) 23. (0.00000) RY ( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 5) N 2 s( 45.81%)p 1.09( 49.98%)d 0.09( 4.21%) 26. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 28. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 29. (0.00000) RY ( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (10) N 2 s( 51.73%)p 0.05( 2.50%)d 0.88( 45.77%) 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 =============================================================================== 3. LP ( 1) C 1 -- -- 180.0 0.0 -- -- -- -- 4. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 6. BD ( 2) C 1- N 2 0.0 0.0 88.1 180.0 88.1 91.0 180.0 89.0 7. BD ( 3) C 1- N 2 0.0 0.0 88.1 90.0 88.1 91.0 90.0 89.0 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 3. LP ( 1) C 1 21. RY ( 1) N 2 3.30 1.48 0.062 4. LP ( 1) N 2 8. BD*( 1) C 1- N 2 0.51 1.30 0.023 4. LP ( 1) N 2 11. RY ( 1) C 1 8.18 1.03 0.082 4. LP ( 1) N 2 30. RY (10) N 2 0.66 3.17 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CN) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -9.86714 2. CR ( 1) N 2 2.00000 -14.00389 3. LP ( 1) C 1 1.99646 -0.03222 21(v) 4. LP ( 1) N 2 1.98759 -0.11046 11(v),30(g),8(g) 5. BD ( 1) C 1- N 2 2.00000 -0.49793 6. BD ( 2) C 1- N 2 2.00000 -0.01695 7. BD ( 3) C 1- N 2 2.00000 -0.01695 ------ non-Lewis ---------------------------------- 8. BD*( 1) C 1- N 2 0.00000 1.19384 9. BD*( 2) C 1- N 2 0.00000 0.40045 10. BD*( 3) C 1- N 2 0.00000 0.40045 11. RY ( 1) C 1 0.01241 0.91971 12. RY ( 2) C 1 0.00000 2.13206 13. RY ( 3) C 1 0.00000 3.90732 14. RY ( 4) C 1 0.00000 0.85373 15. RY ( 5) C 1 0.00000 0.85373 16. RY ( 6) C 1 0.00000 1.93753 17. RY ( 7) C 1 0.00000 2.07726 18. RY ( 8) C 1 0.00000 2.47360 19. RY ( 9) C 1 0.00000 2.47360 20. RY (10) C 1 0.00000 2.07725 21. RY ( 1) N 2 0.00354 1.44487 22. RY ( 2) N 2 0.00000 3.25147 23. RY ( 3) N 2 0.00000 1.04309 24. RY ( 4) N 2 0.00000 1.04309 25. RY ( 5) N 2 0.00000 1.33546 26. RY ( 6) N 2 0.00000 2.06591 27. RY ( 7) N 2 0.00000 2.27478 28. RY ( 8) N 2 0.00000 2.27478 29. RY ( 9) N 2 0.00000 2.06591 30. RY (10) N 2 0.00000 3.05633 ------------------------------- Total Lewis 13.98404 ( 99.8860%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01596 ( 0.1140%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 1 1 2 1 END BOND T 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.01596, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01596 0.00333 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. C 1 3 2. N 3 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. C t 1.0000 3.0000 c --- 2.2373 i --- 0.7627 2. N t 3.0000 1.0000 c 2.2373 --- i 0.7627 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.0000 2.2373 0.7627 2. N 3.0000 2.2373 0.7627 $NRTSTR STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 1 2 END END $END Maximum scratch memory used by NBO was 741145 words Maximum scratch memory used by G09NBO was 12832 words Read Unf file /scratch/webmo-13362/112156/Gau-8496.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CN(-1) NAtoms= 2 NBasis= 30 NBsUse= 30 ICharg= -1 Multip= 1 NE= 14 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= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -92.8245317769 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C1N1(1-)\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\CN(-1)\\-1,1\C\N,1,1.1841\\Version=EM64L-G09RevD.01\State=1-SG\HF=- 92.8245318\RMSD=5.838e-09\Dipole=0.,0.,0.205991\Quadrupole=1.2001586,1 .2001586,-2.4003172,0.,0.,0.\PG=C*V [C*(C1N1)]\\@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:50:20 2017.