Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2160. 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: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2018 ****************************************** %chk=H:\1yrlab\DoriSzalay_no_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O 1.69747 -0.99091 1.82974 N 0.50067 -0.99091 1.82974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1968 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.697466 -0.990905 1.829736 2 7 0 0.500666 -0.990905 1.829736 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.558507 2 7 0 0.000000 0.000000 -0.638293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 47.2564247 47.2564247 Standard basis: 6-31G(d,p) (6D, 7F) 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 24.7609656426 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= 1.51D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -129.801900201 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (PI) (DLTA) (DLTA) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -18.83925 -14.00425 -0.77442 -0.26948 -0.08337 Alpha occ. eigenvalues -- -0.07189 -0.05993 0.22763 Alpha virt. eigenvalues -- 0.28990 0.65049 0.99110 1.00657 1.02101 Alpha virt. eigenvalues -- 1.02157 1.14082 1.24153 1.25391 1.65706 Alpha virt. eigenvalues -- 1.88950 1.91086 1.91317 1.91877 2.31323 Alpha virt. eigenvalues -- 2.31550 2.74691 2.92253 2.95118 3.15597 Alpha virt. eigenvalues -- 3.68051 3.92403 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.83925 -14.00425 -0.77442 -0.26948 -0.08337 1 1 O 1S 0.99287 0.00001 -0.18441 -0.13720 0.00000 2 2S 0.02616 0.00058 0.40760 0.29057 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.50594 5 2PZ -0.00117 0.00010 -0.17280 0.31204 0.00000 6 3S 0.01163 -0.00237 0.34855 0.48605 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.34772 9 3PZ -0.00135 0.00144 -0.05303 0.17490 0.00000 10 4XX -0.00775 0.00042 -0.01302 -0.00524 0.00000 11 4YY -0.00778 0.00044 -0.00367 -0.00036 0.00000 12 4ZZ -0.00727 -0.00091 0.01741 -0.03977 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 -0.03035 16 2 N 1S 0.00012 0.99291 -0.11980 0.16119 0.00000 17 2S 0.00057 0.03441 0.24825 -0.34643 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.33140 20 2PZ 0.00009 0.00216 0.19007 0.00907 0.00000 21 3S -0.00325 0.00434 0.13270 -0.42513 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.21992 24 3PZ -0.00191 0.00055 0.01591 0.03703 0.00000 25 4XX 0.00026 -0.00796 -0.01885 0.01271 0.00000 26 4YY 0.00028 -0.00803 -0.01145 0.00318 0.00000 27 4ZZ -0.00064 -0.00707 0.02831 0.02015 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 0.03382 6 7 8 9 10 O O O V V Eigenvalues -- -0.07189 -0.05993 0.22763 0.28990 0.65049 1 1 O 1S 0.00000 -0.02100 0.00000 0.00000 -0.11053 2 2S 0.00000 0.00345 0.00000 0.00000 0.24671 3 2PX 0.51601 0.00000 -0.42851 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.42260 0.00000 5 2PZ 0.00000 0.40565 0.00000 0.00000 -0.26348 6 3S 0.00000 0.16877 0.00000 0.00000 2.07397 7 3PX 0.34228 0.00000 -0.43609 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.45344 0.00000 9 3PZ 0.00000 0.25054 0.00000 0.00000 -1.38368 10 4XX 0.00000 -0.00845 0.00000 0.00000 -0.01479 11 4YY 0.00000 -0.00772 0.00000 0.00000 -0.01319 12 4ZZ 0.00000 -0.02148 0.00000 0.00000 0.07844 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02522 0.00000 -0.01078 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00986 0.00000 16 2 N 1S 0.00000 -0.10140 0.00000 0.00000 0.08372 17 2S 0.00000 0.16961 0.00000 0.00000 -0.09877 18 2PX 0.33709 0.00000 0.53019 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.50904 0.00000 20 2PZ 0.00000 -0.43483 0.00000 0.00000 -0.26040 21 3S 0.00000 0.52308 0.00000 0.00000 -2.03641 22 3PX 0.21290 0.00000 0.55913 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.58493 0.00000 24 3PZ 0.00000 -0.21114 0.00000 0.00000 -1.94028 25 4XX 0.00000 -0.00725 0.00000 0.00000 0.02287 26 4YY 0.00000 -0.00025 0.00000 0.00000 0.01242 27 4ZZ 0.00000 -0.04779 0.00000 0.00000 -0.03425 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02994 0.00000 -0.00317 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00320 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.99110 1.00657 1.02101 1.02157 1.14082 1 1 O 1S -0.02742 0.00000 -0.03041 0.00000 -0.00525 2 2S -0.38489 0.00000 0.23619 0.00000 -0.46398 3 2PX 0.00000 0.00000 0.00000 -0.18278 0.00000 4 2PY 0.00000 -0.19181 0.00000 0.00000 0.00000 5 2PZ -0.36728 0.00000 -0.20707 0.00000 -0.71315 6 3S 0.20234 0.00000 -0.73527 0.00000 0.91990 7 3PX 0.00000 0.00000 0.00000 -0.03174 0.00000 8 3PY 0.00000 -0.00832 0.00000 0.00000 0.00000 9 3PZ 0.22989 0.00000 0.08351 0.00000 1.01962 10 4XX -0.09751 0.00000 0.09553 0.00000 -0.18762 11 4YY -0.08739 0.00000 0.10209 0.00000 -0.19697 12 4ZZ -0.33057 0.00000 -0.15329 0.00000 -0.21450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.09296 0.00000 15 4YZ 0.00000 0.09599 0.00000 0.00000 0.00000 16 2 N 1S 0.02905 0.00000 0.01604 0.00000 0.04027 17 2S -1.08882 0.00000 0.29640 0.00000 0.46438 18 2PX 0.00000 0.00000 0.00000 -0.95109 0.00000 19 2PY 0.00000 -0.95922 0.00000 0.00000 0.00000 20 2PZ -0.20046 0.00000 -0.93488 0.00000 0.10675 21 3S 1.71116 0.00000 -0.26181 0.00000 -0.47771 22 3PX 0.00000 0.00000 0.00000 1.08767 0.00000 23 3PY 0.00000 1.06711 0.00000 0.00000 0.00000 24 3PZ 0.44031 0.00000 1.11408 0.00000 -0.23072 25 4XX -0.23528 0.00000 0.06954 0.00000 0.04751 26 4YY -0.23669 0.00000 0.07191 0.00000 0.03766 27 4ZZ -0.12721 0.00000 0.23921 0.00000 0.32829 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.04259 0.00000 30 4YZ 0.00000 -0.04514 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.24153 1.25391 1.65706 1.88950 1.91086 1 1 O 1S 0.00000 0.00000 -0.09438 0.00000 0.00000 2 2S 0.00000 0.00000 -1.65959 0.00000 0.00000 3 2PX 0.00000 -0.92553 0.00000 0.00000 0.00000 4 2PY -0.93117 0.00000 0.00000 -0.16668 0.00000 5 2PZ 0.00000 0.00000 0.38057 0.00000 0.00000 6 3S 0.00000 0.00000 5.63537 0.00000 0.00000 7 3PX 0.00000 1.25796 0.00000 0.00000 0.00000 8 3PY 1.25103 0.00000 0.00000 -0.03163 0.00000 9 3PZ 0.00000 0.00000 -2.34057 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.41012 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.37250 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.51351 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.64641 14 4XZ 0.00000 0.03117 0.00000 0.00000 0.00000 15 4YZ 0.02891 0.00000 0.00000 -0.59561 0.00000 16 2 N 1S 0.00000 0.00000 0.00111 0.00000 0.00000 17 2S 0.00000 0.00000 0.57745 0.00000 0.00000 18 2PX 0.00000 0.19175 0.00000 0.00000 0.00000 19 2PY 0.20982 0.00000 0.00000 -0.22407 0.00000 20 2PZ 0.00000 0.00000 -0.02052 0.00000 0.00000 21 3S 0.00000 0.00000 -3.91150 0.00000 0.00000 22 3PX 0.00000 -0.59846 0.00000 0.00000 0.00000 23 3PY -0.60841 0.00000 0.00000 0.05495 0.00000 24 3PZ 0.00000 0.00000 -2.18786 0.00000 0.00000 25 4XX 0.00000 0.00000 0.12573 0.00000 0.00000 26 4YY 0.00000 0.00000 0.14748 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.10450 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.68400 29 4XZ 0.00000 -0.05439 0.00000 0.00000 0.00000 30 4YZ -0.05443 0.00000 0.00000 0.60937 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.91317 1.91877 2.31323 2.31550 2.74691 1 1 O 1S 0.00515 0.00000 0.00000 0.00484 -0.03167 2 2S 0.04048 0.00000 0.00000 0.00926 -0.37620 3 2PX 0.00000 -0.16221 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.02053 0.00000 0.00000 0.00939 0.58303 6 3S -0.13760 0.00000 0.00000 -0.10773 -0.19486 7 3PX 0.00000 -0.02685 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.06596 0.00000 0.00000 0.04024 -0.09005 10 4XX -0.54390 0.00000 0.00000 -0.65645 -0.33598 11 4YY 0.57923 0.00000 0.00000 0.68053 -0.34361 12 4ZZ 0.01592 0.00000 0.00000 0.00427 0.07156 13 4XY 0.00000 0.00000 0.77404 0.00000 0.00000 14 4XZ 0.00000 -0.59913 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00542 0.00000 0.00000 -0.00554 -0.09212 17 2S -0.01807 0.00000 0.00000 0.01184 -0.17138 18 2PX 0.00000 -0.21818 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00621 0.00000 0.00000 0.00750 -0.07325 21 3S 0.06370 0.00000 0.00000 0.08543 0.94775 22 3PX 0.00000 0.05236 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.03450 0.00000 0.00000 0.04814 0.71622 25 4XX -0.57617 0.00000 0.00000 0.62069 -0.75819 26 4YY 0.60399 0.00000 0.00000 -0.66603 -0.72131 27 4ZZ 0.00118 0.00000 0.00000 0.01438 0.93297 28 4XY 0.00000 0.00000 -0.74104 0.00000 0.00000 29 4XZ 0.00000 0.60676 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.92253 2.95118 3.15597 3.68051 3.92403 1 1 O 1S 0.00000 0.00000 -0.03490 -0.19950 -0.44890 2 2S 0.00000 0.00000 -0.68952 0.27469 -0.04211 3 2PX 0.00000 -0.02162 0.00000 0.00000 0.00000 4 2PY -0.02139 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.30618 -0.23172 0.28473 6 3S 0.00000 0.00000 3.11735 1.81297 4.76956 7 3PX 0.00000 -0.50473 0.00000 0.00000 0.00000 8 3PY -0.50359 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.92553 -0.60588 -1.09185 10 4XX 0.00000 0.00000 -0.63452 -0.71311 -1.55017 11 4YY 0.00000 0.00000 -0.62509 -0.70926 -1.53948 12 4ZZ 0.00000 0.00000 1.51874 -0.27851 -1.37692 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.02015 0.00000 0.00000 0.00000 15 4YZ 1.02187 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00095 -0.35166 0.20107 17 2S 0.00000 0.00000 -0.59158 1.32998 -0.49582 18 2PX 0.00000 0.14408 0.00000 0.00000 0.00000 19 2PY 0.14549 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.03320 -0.19114 0.16619 21 3S 0.00000 0.00000 -2.18567 0.44720 -2.69683 22 3PX 0.00000 0.40722 0.00000 0.00000 0.00000 23 3PY 0.40656 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.34665 -0.47215 -1.10289 25 4XX 0.00000 0.00000 0.30347 -1.04739 0.70704 26 4YY 0.00000 0.00000 0.29276 -1.03658 0.69777 27 4ZZ 0.00000 0.00000 -0.92821 -1.48373 0.70043 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.02811 0.00000 0.00000 0.00000 30 4YZ 1.02632 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07814 2 2S -0.17826 0.50254 3 2PX 0.00000 0.00000 0.89977 4 2PY 0.00000 0.00000 0.00000 0.51196 5 2PZ -0.04124 0.04321 0.00000 0.00000 0.58357 6 3S -0.24593 0.56838 0.00000 0.00000 0.31977 7 3PX 0.00000 0.00000 0.72697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.35185 0.00000 9 3PZ -0.04164 0.06007 0.00000 0.00000 0.33074 10 4XX -0.00880 -0.01412 0.00000 0.00000 -0.00561 11 4YY -0.01368 -0.00366 0.00000 0.00000 -0.00520 12 4ZZ -0.00904 -0.00945 0.00000 0.00000 -0.04825 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01679 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03071 0.00000 16 2 N 1S 0.00447 -0.00352 0.00000 0.00000 0.05993 17 2S -0.00248 0.00228 0.00000 0.00000 -0.16438 18 2PX 0.00000 0.00000 -0.10650 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.33534 0.00000 20 2PZ -0.05414 0.15723 0.00000 0.00000 -0.41281 21 3S 0.03929 -0.13544 0.00000 0.00000 0.11321 22 3PX 0.00000 0.00000 -0.25946 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22253 0.00000 24 3PZ -0.01095 0.03294 0.00000 0.00000 -0.15368 25 4XX 0.00428 -0.00802 0.00000 0.00000 0.00856 26 4YY 0.00391 -0.00748 0.00000 0.00000 0.00573 27 4ZZ -0.01524 0.03442 0.00000 0.00000 -0.03598 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03362 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03423 0.00000 6 7 8 9 10 6 3S 0.77273 7 3PX 0.00000 0.61466 8 3PY 0.00000 0.00000 0.24182 9 3PZ 0.21758 0.00000 0.00000 0.19235 10 4XX -0.01720 0.00000 0.00000 -0.00467 0.00066 11 4YY -0.00569 0.00000 0.00000 -0.00358 0.00035 12 4ZZ -0.03394 0.00000 0.00000 -0.02651 0.00044 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00786 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02110 0.00000 0.00000 16 2 N 1S 0.03425 0.00000 0.00000 0.02115 0.00397 17 2S -0.10661 0.00000 0.00000 -0.06242 -0.00568 18 2PX 0.00000 -0.23166 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.23047 0.00000 0.00000 20 2PZ -0.00547 0.00000 0.00000 -0.23486 0.00231 21 3S -0.14430 0.00000 0.00000 0.09934 -0.00779 22 3PX 0.00000 -0.34191 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.15294 0.00000 0.00000 24 3PZ -0.02422 0.00000 0.00000 -0.09452 0.00280 25 4XX -0.00319 0.00000 0.00000 0.00279 0.00047 26 4YY -0.00493 0.00000 0.00000 0.00218 0.00026 27 4ZZ 0.02321 0.00000 0.00000 -0.01992 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02326 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02352 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00027 12 4ZZ 0.00034 0.00480 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00150 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00320 -0.01444 0.00000 0.00000 0.00000 17 2S -0.00417 0.02884 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02843 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02011 20 2PZ 0.00531 0.02457 0.00000 0.00000 0.00000 21 3S -0.00869 0.01601 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02279 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01335 24 3PZ 0.00315 0.00671 0.00000 0.00000 0.00000 25 4XX 0.00023 -0.00134 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00063 0.00000 0.00000 0.00000 27 4ZZ 0.00052 0.00146 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 -0.00144 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00205 16 17 18 19 20 16 2 N 1S 2.07296 17 2S -0.13722 0.42319 18 2PX 0.00000 0.00000 0.78945 19 2PY 0.00000 0.00000 0.00000 0.21965 20 2PZ 0.04986 -0.05927 0.00000 0.00000 0.45058 21 3S -0.26631 0.53818 0.00000 0.00000 -0.41214 22 3PX 0.00000 0.00000 0.73642 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14576 0.00000 24 3PZ 0.05204 -0.08935 0.00000 0.00000 0.19034 25 4XX -0.00572 -0.02117 0.00000 0.00000 -0.00066 26 4YY -0.01212 -0.00853 0.00000 0.00000 -0.00411 27 4ZZ -0.00463 -0.01660 0.00000 0.00000 0.05266 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01682 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02242 0.00000 21 22 23 24 25 21 3S 0.94396 22 3PX 0.00000 0.71590 23 3PY 0.00000 0.00000 0.09673 24 3PZ -0.24813 0.00000 0.00000 0.09241 25 4XX -0.02346 0.00000 0.00000 0.00339 0.00127 26 4YY -0.00608 0.00000 0.00000 -0.00003 0.00064 27 4ZZ -0.05967 0.00000 0.00000 0.02257 0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00920 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01488 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00041 27 4ZZ -0.00038 0.00708 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00181 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00229 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07814 2 2S -0.04166 0.50254 3 2PX 0.00000 0.00000 0.89977 4 2PY 0.00000 0.00000 0.00000 0.51196 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.58357 6 3S -0.04114 0.43404 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.36459 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17646 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16587 10 4XX -0.00030 -0.00773 0.00000 0.00000 0.00000 11 4YY -0.00046 -0.00200 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.00517 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 -0.00002 0.00000 0.00000 -0.00092 17 2S -0.00003 0.00029 0.00000 0.00000 0.02934 18 2PX 0.00000 0.00000 -0.00694 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02186 0.00000 20 2PZ -0.00133 0.03165 0.00000 0.00000 0.10353 21 3S 0.00192 -0.03829 0.00000 0.00000 -0.01952 22 3PX 0.00000 0.00000 -0.04296 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03684 0.00000 24 3PZ -0.00109 0.01586 0.00000 0.00000 0.02091 25 4XX 0.00000 -0.00046 0.00000 0.00000 -0.00066 26 4YY 0.00000 -0.00043 0.00000 0.00000 -0.00044 27 4ZZ -0.00100 0.01256 0.00000 0.00000 0.01366 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00623 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00635 0.00000 6 7 8 9 10 6 3S 0.77273 7 3PX 0.00000 0.61466 8 3PY 0.00000 0.00000 0.24182 9 3PZ 0.00000 0.00000 0.00000 0.19235 10 4XX -0.01203 0.00000 0.00000 0.00000 0.00066 11 4YY -0.00398 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00015 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 0.00185 0.00000 0.00000 -0.00258 0.00001 17 2S -0.03327 0.00000 0.00000 0.03324 -0.00050 18 2PX 0.00000 -0.04986 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04960 0.00000 0.00000 20 2PZ -0.00138 0.00000 0.00000 0.05554 0.00028 21 3S -0.07775 0.00000 0.00000 -0.05534 -0.00221 22 3PX 0.00000 -0.18288 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08181 0.00000 0.00000 24 3PZ -0.01523 0.00000 0.00000 0.01087 0.00131 25 4XX -0.00079 0.00000 0.00000 -0.00122 0.00006 26 4YY -0.00123 0.00000 0.00000 -0.00095 0.00001 27 4ZZ 0.00980 0.00000 0.00000 0.00891 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00595 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00601 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00027 12 4ZZ 0.00011 0.00480 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00150 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00000 -0.00118 0.00000 0.00000 0.00000 17 2S -0.00037 0.01155 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00642 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00454 20 2PZ 0.00065 0.01043 0.00000 0.00000 0.00000 21 3S -0.00247 0.00662 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00490 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00287 24 3PZ 0.00147 0.00290 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00030 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00014 0.00000 0.00000 0.00000 27 4ZZ 0.00011 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 0.00058 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 16 17 18 19 20 16 2 N 1S 2.07296 17 2S -0.03049 0.42319 18 2PX 0.00000 0.00000 0.78945 19 2PY 0.00000 0.00000 0.00000 0.21965 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.45058 21 3S -0.04577 0.41736 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.38242 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07569 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09884 25 4XX -0.00029 -0.01346 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00542 0.00000 0.00000 0.00000 27 4ZZ -0.00023 -0.01056 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 0.94396 22 3PX 0.00000 0.71590 23 3PY 0.00000 0.00000 0.09673 24 3PZ 0.00000 0.00000 0.00000 0.09241 25 4XX -0.01573 0.00000 0.00000 0.00000 0.00127 26 4YY -0.00407 0.00000 0.00000 0.00000 0.00021 27 4ZZ -0.04000 0.00000 0.00000 0.00000 0.00008 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 0.00041 27 4ZZ -0.00013 0.00708 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00181 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00229 Gross orbital populations: 1 1 1 O 1S 1.99277 2 2S 0.90119 3 2PX 1.22070 4 2PY 0.75347 5 2PZ 0.89534 6 3S 1.00791 7 3PX 0.75246 8 3PY 0.55570 9 3PZ 0.40669 10 4XX -0.02020 11 4YY -0.00652 12 4ZZ 0.00649 13 4XY 0.00000 14 4XZ 0.01340 15 4YZ 0.01007 16 2 N 1S 1.99273 17 2S 0.82086 18 2PX 1.12149 19 2PY 0.37135 20 2PZ 0.74881 21 3S 1.06872 22 3PX 0.87738 23 3PY 0.29394 24 3PZ 0.22826 25 4XX -0.03127 26 4YY -0.01277 27 4ZZ 0.00099 28 4XY 0.00000 29 4XZ 0.01457 30 4YZ 0.01547 Condensed to atoms (all electrons): 1 2 1 O 8.412334 0.077142 2 N 0.077142 7.433383 Mulliken charges: 1 1 O -0.489476 2 N -0.510524 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489476 2 N -0.510524 Electronic spatial extent (au): = 49.1127 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0914 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5892 YY= -11.0157 ZZ= -15.7688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1313 YY= 2.4422 ZZ= -2.3109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.5686 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9982 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8407 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8406 YYYY= -8.3456 ZZZZ= -39.8387 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3643 XXZZ= -9.6421 YYZZ= -7.4009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.476096564258D+01 E-N=-3.614076197229D+02 KE= 1.291697611050D+02 Symmetry A1 KE= 1.170227185725D+02 Symmetry A2 KE= 1.731774740949D-35 Symmetry B1 KE= 8.325959306918D+00 Symmetry B2 KE= 3.821083225549D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.839254 29.032147 2 O -14.004246 21.967668 3 O -0.774417 2.710702 4 O -0.269478 2.681501 5 O -0.083368 1.910542 6 O -0.071895 1.955257 7 O -0.059929 2.119340 8 O 0.227627 2.207723 9 V 0.289904 2.137837 10 V 0.650491 2.057069 11 V 0.991098 2.422141 12 V 1.006571 2.746320 13 V 1.021013 3.129831 14 V 1.021574 2.692911 15 V 1.140815 2.655740 16 V 1.241534 3.497789 17 V 1.253907 3.444915 18 V 1.657061 2.637389 19 V 1.889500 2.850487 20 V 1.910861 2.612920 21 V 1.913171 2.614029 22 V 1.918774 2.842879 23 V 2.313232 3.042700 24 V 2.315503 3.044209 25 V 2.746910 4.255466 26 V 2.922532 3.781405 27 V 2.951176 3.780694 28 V 3.155972 5.100550 29 V 3.680510 9.052607 30 V 3.924033 9.849908 Total kinetic energy from orbitals= 1.291697611050D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99987 -18.63978 2 O 1 S Val( 2S) 1.73126 -0.56375 3 O 1 S Ryd( 3S) 0.01264 1.41708 4 O 1 S Ryd( 4S) 0.00003 3.55193 5 O 1 px Val( 2p) 1.98793 0.03278 6 O 1 px Ryd( 3p) 0.00762 1.24700 7 O 1 py Val( 2p) 1.33291 0.04869 8 O 1 py Ryd( 3p) 0.00001 1.23239 9 O 1 pz Val( 2p) 1.45600 0.03978 10 O 1 pz Ryd( 3p) 0.00325 1.40179 11 O 1 dxy Ryd( 3d) 0.00000 2.12213 12 O 1 dxz Ryd( 3d) 0.00203 2.42280 13 O 1 dyz Ryd( 3d) 0.00261 2.39577 14 O 1 dx2y2 Ryd( 3d) 0.00008 2.12293 15 O 1 dz2 Ryd( 3d) 0.00141 3.05998 16 N 2 S Cor( 1S) 1.99989 -13.87325 17 N 2 S Val( 2S) 1.70816 -0.27197 18 N 2 S Ryd( 3S) 0.02320 1.15736 19 N 2 S Ryd( 4S) 0.00001 3.67889 20 N 2 px Val( 2p) 1.98598 0.13728 21 N 2 px Ryd( 3p) 0.01419 1.03427 22 N 2 py Val( 2p) 0.66108 0.17636 23 N 2 py Ryd( 3p) 0.00044 1.01923 24 N 2 pz Val( 2p) 1.04584 0.24682 25 N 2 pz Ryd( 3p) 0.01610 1.02403 26 N 2 dxy Ryd( 3d) 0.00000 2.10196 27 N 2 dxz Ryd( 3d) 0.00226 2.42703 28 N 2 dyz Ryd( 3d) 0.00295 2.39423 29 N 2 dx2y2 Ryd( 3d) 0.00013 2.10561 30 N 2 dz2 Ryd( 3d) 0.00214 2.79180 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.53765 1.99987 6.50811 0.02967 8.53765 N 2 -0.46235 1.99989 5.40105 0.06141 7.46235 ======================================================================= * Total * -1.00000 3.99976 11.90916 0.09108 16.00000 Natural Population -------------------------------------------------------- Core 3.99976 ( 99.9940% of 4) Valence 11.90916 ( 99.2430% of 12) Natural Minimal Basis 15.90892 ( 99.4307% of 16) Natural Rydberg Basis 0.09108 ( 0.5693% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.73)2p( 4.78)3S( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.71)2p( 3.69)3S( 0.02)3p( 0.03)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.97696 0.02304 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99976 ( 99.994% of 4) Valence Lewis 11.97720 ( 99.810% of 12) ================== ============================ Total Lewis 15.97696 ( 99.856% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.02304 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.02304 ( 0.144% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - N 2 ( 66.78%) 0.8172* O 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0442 0.0000 0.0000 ( 33.22%) 0.5764* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0257 0.0000 0.0000 0.0000 0.0000 0.0666 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - N 2 ( 60.40%) 0.7772* O 1 s( 33.96%)p 1.94( 65.94%)d 0.00( 0.10%) 0.0000 -0.5763 0.0868 0.0011 0.0000 0.0000 0.0000 0.0000 0.8105 -0.0500 0.0000 0.0000 0.0000 0.0052 -0.0315 ( 39.60%) 0.6293* N 2 s( 25.44%)p 2.92( 74.33%)d 0.01( 0.23%) 0.0000 -0.4802 0.1543 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.8520 -0.1321 0.0000 0.0000 0.0000 0.0053 -0.0477 3. (1.99987) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99989) 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 5. (1.99557) LP ( 1) O 1 s( 66.79%)p 0.50( 33.20%)d 0.00( 0.01%) -0.0002 0.8164 0.0371 0.0005 0.0000 0.0000 0.0000 0.0000 0.5762 0.0001 0.0000 0.0000 0.0000 -0.0047 -0.0096 6. (1.99011) LP ( 2) O 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0000 7. (1.99899) LP ( 1) N 2 s( 76.43%)p 0.31( 23.55%)d 0.00( 0.02%) 0.0000 0.8736 0.0335 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4853 -0.0020 0.0000 0.0000 0.0000 -0.0074 -0.0129 8. (1.99253) LP ( 2) N 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 0.0000 9. (0.00747) RY*( 1) O 1 s( 0.00%)p 1.00( 83.25%)d 0.20( 16.75%) 0.0000 0.0000 0.0000 0.0000 -0.0161 0.9123 0.0000 0.0000 0.0000 0.0000 0.0000 0.4093 0.0000 0.0000 0.0000 10. (0.00105) RY*( 2) O 1 s( 78.73%)p 0.25( 19.71%)d 0.02( 1.56%) 0.0000 0.0287 0.8730 -0.1559 0.0000 0.0000 0.0000 0.0000 -0.0947 -0.4337 0.0000 0.0000 0.0000 -0.0182 0.1236 11. (0.00005) RY*( 3) O 1 s( 11.47%)p 4.47( 51.26%)d 3.25( 37.27%) 12. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 95.39%)p 0.05( 4.44%)d 0.00( 0.17%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 16.79%)d 4.96( 83.21%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 17. (0.00000) RY*( 9) O 1 s( 0.62%)p 1.93( 1.20%)d99.99( 98.18%) 18. (0.00000) RY*(10) O 1 s( 13.04%)p 1.86( 24.26%)d 4.81( 62.71%) 19. (0.00989) RY*( 1) N 2 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) 0.0000 0.0000 0.0000 0.0000 0.0424 0.9177 0.0000 0.0000 0.0000 0.0000 0.0000 0.3950 0.0000 0.0000 0.0000 20. (0.00455) RY*( 2) N 2 s( 47.00%)p 1.13( 53.00%)d 0.00( 0.01%) 0.0000 0.0772 0.6795 0.0476 0.0000 0.0000 0.0000 0.0000 0.1887 -0.7031 0.0000 0.0000 0.0000 0.0079 -0.0022 21. (0.00003) RY*( 3) N 2 s( 33.61%)p 0.91( 30.75%)d 1.06( 35.64%) 22. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) N 2 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 24. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 15.64%)d 5.39( 84.36%) 26. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 27. (0.00000) RY*( 9) N 2 s( 2.31%)p 1.11( 2.57%)d41.11( 95.12%) 28. (0.00000) RY*(10) N 2 s( 15.30%)p 1.03( 15.78%)d 4.50( 68.92%) 29. (0.00000) BD*( 1) O 1 - N 2 ( 33.22%) 0.5764* O 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) ( 66.78%) -0.8172* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 30. (0.00000) BD*( 2) O 1 - N 2 ( 39.60%) 0.6293* O 1 s( 33.96%)p 1.94( 65.94%)d 0.00( 0.10%) ( 60.40%) -0.7772* N 2 s( 25.44%)p 2.92( 74.33%)d 0.01( 0.23%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) N 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) N 2 2.76 19.75 0.209 4. CR ( 1) N 2 / 10. RY*( 2) O 1 0.70 15.73 0.094 5. LP ( 1) O 1 / 20. RY*( 2) N 2 5.64 1.55 0.083 6. LP ( 2) O 1 / 19. RY*( 1) N 2 7.56 1.20 0.085 6. LP ( 2) O 1 / 25. RY*( 7) N 2 0.66 2.20 0.034 7. LP ( 1) N 2 / 10. RY*( 2) O 1 1.64 2.11 0.053 8. LP ( 2) N 2 / 9. RY*( 1) O 1 6.06 1.28 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) O 1 - N 2 2.00000 -0.08337 2. BD ( 2) O 1 - N 2 2.00000 -0.73076 3. CR ( 1) O 1 1.99987 -18.64027 20(v) 4. CR ( 1) N 2 1.99989 -13.87335 10(v) 5. LP ( 1) O 1 1.99557 -0.43863 20(v) 6. LP ( 2) O 1 1.99011 0.03184 19(v),25(v) 7. LP ( 1) N 2 1.99899 -0.25650 10(v) 8. LP ( 2) N 2 1.99253 0.13470 9(v) 9. RY*( 1) O 1 0.00747 1.41334 10. RY*( 2) O 1 0.00105 1.85293 11. RY*( 3) O 1 0.00005 1.91206 12. RY*( 4) O 1 0.00000 1.23216 13. RY*( 5) O 1 0.00000 3.38254 14. RY*( 6) O 1 0.00000 2.12213 15. RY*( 7) O 1 0.00000 2.25740 16. RY*( 8) O 1 0.00000 2.39480 17. RY*( 9) O 1 0.00000 2.10543 18. RY*( 10) O 1 0.00000 2.28236 19. RY*( 1) N 2 0.00989 1.23166 20. RY*( 2) N 2 0.00455 1.11025 21. RY*( 3) N 2 0.00003 1.74758 22. RY*( 4) N 2 0.00000 1.01586 23. RY*( 5) N 2 0.00000 3.63768 24. RY*( 6) N 2 0.00000 2.10196 25. RY*( 7) N 2 0.00000 2.23223 26. RY*( 8) N 2 0.00000 2.38947 27. RY*( 9) N 2 0.00000 2.05252 28. RY*( 10) N 2 0.00000 2.15619 29. BD*( 1) O 1 - N 2 0.00000 0.31775 30. BD*( 2) O 1 - N 2 0.00000 0.94921 ------------------------------- Total Lewis 15.97696 ( 99.8560%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.02304 ( 0.1440%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.121080617 0.000000000 0.000000000 2 7 -0.121080617 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.121080617 RMS 0.069905927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121080617 RMS 0.121080617 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.06448 ITU= 0 Eigenvalues --- 1.06448 RFO step: Lambda=-1.35987975D-02 EMin= 1.06447563D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07941653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26162 0.12108 0.00000 0.11231 0.11231 2.37394 Item Value Threshold Converged? Maximum Force 0.121081 0.000450 NO RMS Force 0.121081 0.000300 NO Maximum Displacement 0.056156 0.001800 NO RMS Displacement 0.079417 0.001200 NO Predicted change in Energy=-6.885166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.727182 -0.990905 1.829736 2 7 0 0.470949 -0.990905 1.829736 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.586242 2 7 0 0.000000 0.000000 -0.669991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8907546 42.8907546 Standard basis: 6-31G(d,p) (6D, 7F) 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.5895138469 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= 1.80D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\1yrlab\DoriSzalay_no_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (?A) Virtual (?B) (?C) (SG) (SG) (SG) (?C) (?C) (?B) (?C) (SG) (SG) (?B) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -129.809721697 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.024488903 0.000000000 0.000000000 2 7 -0.024488903 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024488903 RMS 0.014138675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024488903 RMS 0.024488903 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.82D-03 DEPred=-6.89D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3694D-01 Trust test= 1.14D+00 RLast= 1.12D-01 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R1 0.86003 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.86003 RFO step: Lambda= 0.00000000D+00 EMin= 8.60030780D-01 Quartic linear search produced a step of 0.33659. Iteration 1 RMS(Cart)= 0.02673063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37394 0.02449 0.03780 0.00000 0.03780 2.41174 Item Value Threshold Converged? Maximum Force 0.024489 0.000450 NO RMS Force 0.024489 0.000300 NO Maximum Displacement 0.018901 0.001800 NO RMS Displacement 0.026731 0.001200 NO Predicted change in Energy=-3.112347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.737184 -0.990905 1.829736 2 7 0 0.460947 -0.990905 1.829736 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.595577 2 7 0 0.000000 0.000000 -0.680660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.5567095 41.5567095 Standard basis: 6-31G(d,p) (6D, 7F) 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.2197598447 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= 1.90D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\1yrlab\DoriSzalay_no_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (SG) (PI) (?A) Virtual (?B) (?C) (SG) (SG) (?B) (SG) (?B) (?C) (SG) (SG) (SG) (?B) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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. SCF Done: E(RB3LYP) = -129.810167903 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000322236 0.000000000 0.000000000 2 7 0.000322236 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322236 RMS 0.000186043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000322236 RMS 0.000322236 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.46D-04 DEPred=-3.11D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.6666D-01 1.1341D-01 Trust test= 1.43D+00 RLast= 3.78D-02 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R1 0.65633 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.65633 RFO step: Lambda= 0.00000000D+00 EMin= 6.56330359D-01 Quartic linear search produced a step of -0.01391. Iteration 1 RMS(Cart)= 0.00037169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41174 -0.00032 -0.00053 0.00000 -0.00053 2.41121 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000322 0.000300 NO Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-7.870844D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.737045 -0.990905 1.829736 2 7 0 0.461086 -0.990905 1.829736 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.595448 2 7 0 0.000000 0.000000 -0.680512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.5748306 41.5748306 Standard basis: 6-31G(d,p) (6D, 7F) 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.2248218561 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= 1.90D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\1yrlab\DoriSzalay_no_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (SG) (PI) (?A) Virtual (?B) (?C) (SG) (SG) (?B) (SG) (?B) (?C) (SG) (SG) (SG) (?B) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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. SCF Done: E(RB3LYP) = -129.810167988 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000201 0.000000000 0.000000000 2 7 -0.000000201 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000201 RMS 0.000000116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000201 RMS 0.000000201 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 DE= -8.47D-08 DEPred=-7.87D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.26D-04 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R1 0.65633 ITU= 0 1 Eigenvalues --- 0.65633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.96824804D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.99938 0.00062 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41121 0.00000 0.00000 0.00000 0.00000 2.41121 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.051935D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.737045 -0.990905 1.829736 2 7 0 0.461086 -0.990905 1.829736 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.595448 2 7 0 0.000000 0.000000 -0.680512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.5748306 41.5748306 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -18.84479 -14.02197 -0.72695 -0.28482 -0.06208 Alpha occ. eigenvalues -- -0.05848 -0.05283 0.20065 Alpha virt. eigenvalues -- 0.26266 0.59681 0.96085 0.99665 1.00976 Alpha virt. eigenvalues -- 1.02386 1.15534 1.23913 1.25133 1.61594 Alpha virt. eigenvalues -- 1.84887 1.87719 1.93772 1.94006 2.27496 Alpha virt. eigenvalues -- 2.27718 2.62841 2.83969 2.86799 3.11427 Alpha virt. eigenvalues -- 3.65048 3.89066 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.84479 -14.02197 -0.72695 -0.28482 -0.06208 1 1 O 1S 0.99293 0.00002 -0.18728 0.13328 0.00000 2 2S 0.02610 0.00051 0.41631 -0.28522 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.50682 5 2PZ -0.00090 -0.00010 -0.15098 -0.27094 0.00000 6 3S 0.01046 -0.00152 0.37748 -0.46508 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.36076 9 3PZ -0.00090 0.00094 -0.05181 -0.14841 0.00000 10 4XX -0.00760 0.00031 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0.00000 19 2PY 0.00000 0.00000 0.00000 0.01538 0.00000 20 2PZ -0.00069 0.02116 0.00000 0.00000 0.08586 21 3S 0.00174 -0.03331 0.00000 0.00000 -0.01697 22 3PX 0.00000 0.00000 -0.03130 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03439 0.00000 24 3PZ -0.00058 0.01205 0.00000 0.00000 0.02789 25 4XX 0.00000 -0.00025 0.00000 0.00000 -0.00040 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00026 27 4ZZ -0.00057 0.00926 0.00000 0.00000 0.01283 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00434 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00433 0.00000 6 7 8 9 10 6 3S 0.79005 7 3PX 0.00000 0.57689 8 3PY 0.00000 0.00000 0.26030 9 3PZ 0.00000 0.00000 0.00000 0.19530 10 4XX -0.01297 0.00000 0.00000 0.00000 0.00068 11 4YY -0.00511 0.00000 0.00000 0.00000 0.00013 12 4ZZ -0.02062 0.00000 0.00000 0.00000 0.00018 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 0.00168 0.00000 0.00000 -0.00167 0.00000 17 2S -0.02965 0.00000 0.00000 0.02540 -0.00032 18 2PX 0.00000 -0.03677 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04352 0.00000 0.00000 20 2PZ -0.00538 0.00000 0.00000 0.06308 0.00035 21 3S -0.07409 0.00000 0.00000 -0.05364 -0.00179 22 3PX 0.00000 -0.13142 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08243 0.00000 0.00000 24 3PZ -0.02503 0.00000 0.00000 0.02093 0.00148 25 4XX -0.00046 0.00000 0.00000 -0.00086 0.00004 26 4YY -0.00085 0.00000 0.00000 -0.00068 0.00001 27 4ZZ 0.00749 0.00000 0.00000 0.00994 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00517 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00513 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ 0.00017 0.00442 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00124 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 16 2 N 1S 0.00000 -0.00072 0.00000 0.00000 0.00000 17 2S -0.00023 0.00919 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00472 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00315 20 2PZ 0.00061 0.01019 0.00000 0.00000 0.00000 21 3S -0.00202 0.00587 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00436 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00257 24 3PZ 0.00163 0.00403 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00023 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00010 0.00000 0.00000 0.00000 27 4ZZ 0.00010 0.00093 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 0.00039 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 17 18 19 20 16 2 N 1S 2.07357 17 2S -0.03168 0.43920 18 2PX 0.00000 0.00000 0.79143 19 2PY 0.00000 0.00000 0.00000 0.20926 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42282 21 3S -0.04678 0.43564 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.37088 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07797 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10164 25 4XX -0.00028 -0.01343 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00521 0.00000 0.00000 0.00000 27 4ZZ -0.00030 -0.00987 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 0.91621 22 3PX 0.00000 0.65953 23 3PY 0.00000 0.00000 0.10772 24 3PZ 0.00000 0.00000 0.00000 0.10005 25 4XX -0.01652 0.00000 0.00000 0.00000 0.00118 26 4YY -0.00483 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.03469 0.00000 0.00000 0.00000 0.00013 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 0.00034 27 4ZZ -0.00006 0.00627 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00142 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 Gross orbital populations: 1 1 1 O 1S 1.99289 2 2S 0.90980 3 2PX 1.21246 4 2PY 0.75123 5 2PZ 0.85610 6 3S 1.02988 7 3PX 0.76839 8 3PY 0.57478 9 3PZ 0.42262 10 4XX -0.02042 11 4YY -0.00721 12 4ZZ 0.00911 13 4XY 0.00000 14 4XZ 0.01070 15 4YZ 0.00778 16 2 N 1S 1.99279 17 2S 0.83761 18 2PX 1.12508 19 2PY 0.34927 20 2PZ 0.69965 21 3S 1.07482 22 3PX 0.87204 23 3PY 0.30508 24 3PZ 0.24409 25 4XX -0.03090 26 4YY -0.01230 27 4ZZ 0.00146 28 4XY 0.00000 29 4XZ 0.01132 30 4YZ 0.01185 Condensed to atoms (all electrons): 1 2 1 O 8.411396 0.106727 2 N 0.106727 7.375150 Mulliken charges: 1 1 O -0.518123 2 N -0.481877 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.518123 2 N -0.481877 Electronic spatial extent (au): = 51.9581 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9230 Tot= 0.9230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6745 YY= -11.1504 ZZ= -15.8660 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1109 YY= 2.4132 ZZ= -2.3023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6003 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9706 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7980 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8908 YYYY= -8.5306 ZZZZ= -43.3300 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4035 XXZZ= -10.2375 YYZZ= -7.9567 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.322482185615D+01 E-N=-3.581763804428D+02 KE= 1.289137422092D+02 Symmetry A1 KE= 1.168619479565D+02 Symmetry A2 KE= 1.676753381834D-35 Symmetry B1 KE= 8.265448468606D+00 Symmetry B2 KE= 3.786345784086D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.844786 29.035514 2 O -14.021970 21.970651 3 O -0.726948 2.634670 4 O -0.284817 2.654477 5 O -0.062076 1.893173 6 O -0.058484 2.135661 7 O -0.052829 1.940151 8 O 0.200646 2.192574 9 V 0.262660 2.124255 10 V 0.596805 2.521124 11 V 0.960852 2.837687 12 V 0.996648 2.274352 13 V 1.009756 2.795144 14 V 1.023857 2.736791 15 V 1.155338 2.606193 16 V 1.239128 3.521277 17 V 1.251331 3.469734 18 V 1.615939 2.568773 19 V 1.848873 2.722214 20 V 1.877186 2.717271 21 V 1.937724 2.635158 22 V 1.940062 2.636180 23 V 2.274956 3.000721 24 V 2.277182 3.001997 25 V 2.628408 4.003773 26 V 2.839690 3.683496 27 V 2.867993 3.683039 28 V 3.114274 4.863725 29 V 3.650480 9.031731 30 V 3.890664 9.674961 Total kinetic energy from orbitals= 1.289137422092D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -18.67191 2 O 1 S Val( 2S) 1.77890 -0.58176 3 O 1 S Ryd( 3S) 0.00978 1.40921 4 O 1 S Ryd( 4S) 0.00002 3.56616 5 O 1 px Val( 2p) 1.99300 0.03253 6 O 1 px Ryd( 3p) 0.00443 1.24495 7 O 1 py Val( 2p) 1.34926 0.04858 8 O 1 py Ryd( 3p) 0.00000 1.23103 9 O 1 pz Val( 2p) 1.41591 0.04860 10 O 1 pz Ryd( 3p) 0.00218 1.37985 11 O 1 dxy Ryd( 3d) 0.00000 2.12200 12 O 1 dxz Ryd( 3d) 0.00160 2.36617 13 O 1 dyz Ryd( 3d) 0.00203 2.34029 14 O 1 dx2y2 Ryd( 3d) 0.00007 2.12275 15 O 1 dz2 Ryd( 3d) 0.00146 2.94643 16 N 2 S Cor( 1S) 1.99992 -13.91322 17 N 2 S Val( 2S) 1.75632 -0.30380 18 N 2 S Ryd( 3S) 0.01843 1.14199 19 N 2 S Ryd( 4S) 0.00000 3.67300 20 N 2 px Val( 2p) 1.99108 0.12445 21 N 2 px Ryd( 3p) 0.00816 1.03406 22 N 2 py Val( 2p) 0.64636 0.16470 23 N 2 py Ryd( 3p) 0.00006 1.01953 24 N 2 pz Val( 2p) 1.00253 0.22637 25 N 2 pz Ryd( 3p) 0.01234 1.02131 26 N 2 dxy Ryd( 3d) 0.00000 2.09068 27 N 2 dxz Ryd( 3d) 0.00173 2.36603 28 N 2 dyz Ryd( 3d) 0.00229 2.33390 29 N 2 dx2y2 Ryd( 3d) 0.00013 2.09450 30 N 2 dz2 Ryd( 3d) 0.00208 2.73017 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.55856 1.99991 6.53708 0.02157 8.55856 N 2 -0.44144 1.99992 5.39629 0.04523 7.44144 ======================================================================= * Total * -1.00000 3.99983 11.93337 0.06680 16.00000 Natural Population -------------------------------------------------------- Core 3.99983 ( 99.9958% of 4) Valence 11.93337 ( 99.4447% of 12) Natural Minimal Basis 15.93320 ( 99.5825% of 16) Natural Rydberg Basis 0.06680 ( 0.4175% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.78)2p( 4.76)3S( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.76)2p( 3.64)3S( 0.02)3p( 0.02)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98658 0.01342 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99983 ( 99.996% of 4) Valence Lewis 11.98674 ( 99.890% of 12) ================== ============================ Total Lewis 15.98658 ( 99.916% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01342 ( 0.084% of 16) ================== ============================ Total non-Lewis 0.01342 ( 0.084% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - N 2 ( 67.56%) 0.8220* O 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0387 0.0000 0.0000 ( 32.44%) 0.5695* N 2 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 0.0099 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - N 2 ( 60.52%) 0.7779* O 1 s( 28.17%)p 2.55( 71.72%)d 0.00( 0.11%) 0.0000 -0.5247 0.0797 0.0007 0.0000 0.0000 0.0000 0.0000 0.8459 0.0413 0.0000 0.0000 0.0000 0.0046 -0.0329 ( 39.48%) 0.6283* N 2 s( 21.35%)p 3.67( 78.41%)d 0.01( 0.24%) 0.0000 -0.4399 0.1414 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.8776 -0.1176 0.0000 0.0000 0.0000 0.0047 -0.0485 3. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99992) 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 5. (1.99743) LP ( 1) O 1 s( 72.47%)p 0.38( 27.53%)d 0.00( 0.01%) -0.0001 0.8507 0.0298 0.0003 0.0000 0.0000 0.0000 0.0000 0.5247 -0.0005 0.0000 0.0000 0.0000 -0.0047 -0.0073 6. (1.99438) LP ( 2) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0000 7. (1.99958) LP ( 1) N 2 s( 80.27%)p 0.25( 19.72%)d 0.00( 0.02%) 0.0000 0.8955 0.0274 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4440 0.0007 0.0000 0.0000 0.0000 -0.0075 -0.0103 8. (1.99535) LP ( 2) N 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 9. (0.00465) RY*( 1) O 1 s( 0.00%)p 1.00( 77.71%)d 0.29( 22.29%) 0.0000 0.0000 0.0000 0.0000 0.0100 0.8815 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4721 0.0000 0.0000 0.0000 10. (0.00045) RY*( 2) O 1 s( 73.78%)p 0.28( 20.93%)d 0.07( 5.29%) 0.0000 0.0212 0.8310 -0.2163 0.0000 0.0000 0.0000 0.0000 -0.0780 0.4508 0.0000 0.0000 0.0000 -0.0250 0.2287 11. (0.00004) RY*( 3) O 1 s( 8.02%)p 5.71( 45.81%)d 5.76( 46.18%) 12. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 5) O 1 s( 94.99%)p 0.04( 4.09%)d 0.01( 0.92%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 22.32%)d 3.48( 77.68%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 17. (0.00000) RY*( 9) O 1 s( 0.21%)p 1.59( 0.33%)d99.99( 99.47%) 18. (0.00000) RY*(10) O 1 s( 22.38%)p 1.32( 29.59%)d 2.15( 48.03%) 19. (0.00562) RY*( 1) N 2 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 0.0000 0.0000 0.0000 0.0000 0.0312 0.8806 0.0000 0.0000 0.0000 0.0000 0.0000 0.4728 0.0000 0.0000 0.0000 20. (0.00265) RY*( 2) N 2 s( 43.26%)p 1.31( 56.73%)d 0.00( 0.02%) 0.0000 0.0653 0.6534 0.0379 0.0000 0.0000 0.0000 0.0000 0.1704 -0.7336 0.0000 0.0000 0.0000 0.0089 0.0085 21. (0.00001) RY*( 3) N 2 s( 55.18%)p 0.81( 44.82%) 22. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.08%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 22.37%)d 3.47( 77.63%) 26. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 27. (0.00000) RY*( 9) N 2 s( 0.01%)p 0.48( 0.01%)d99.99( 99.98%) 28. (0.00001) RY*(10) N 2 s( 0.02%)p14.35( 0.24%)d99.99( 99.75%) 29. (0.00000) BD*( 1) O 1 - N 2 ( 32.44%) 0.5695* O 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 67.56%) -0.8220* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 30. (0.00000) BD*( 2) O 1 - N 2 ( 39.48%) 0.6283* O 1 s( 28.17%)p 2.55( 71.72%)d 0.00( 0.11%) ( 60.52%) -0.7779* N 2 s( 21.35%)p 3.67( 78.41%)d 0.01( 0.24%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) N 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) N 2 1.83 19.77 0.170 5. LP ( 1) O 1 / 20. RY*( 2) N 2 3.36 1.57 0.065 6. LP ( 2) O 1 / 19. RY*( 1) N 2 4.53 1.27 0.068 7. LP ( 1) N 2 / 10. RY*( 2) O 1 0.77 2.31 0.038 8. LP ( 2) N 2 / 9. RY*( 1) O 1 3.92 1.34 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) O 1 - N 2 2.00000 -0.06208 2. BD ( 2) O 1 - N 2 2.00000 -0.59972 3. CR ( 1) O 1 1.99991 -18.67222 20(v) 4. CR ( 1) N 2 1.99992 -13.91327 5. LP ( 1) O 1 1.99743 -0.46675 20(v) 6. LP ( 2) O 1 1.99438 0.03191 19(v) 7. LP ( 1) N 2 1.99958 -0.28034 10(v) 8. LP ( 2) N 2 1.99535 0.12262 9(v) 9. RY*( 1) O 1 0.00465 1.45802 10. RY*( 2) O 1 0.00045 2.02656 11. RY*( 3) O 1 0.00004 2.03717 12. RY*( 4) O 1 0.00000 1.23110 13. RY*( 5) O 1 0.00000 3.24571 14. RY*( 6) O 1 0.00000 2.12200 15. RY*( 7) O 1 0.00000 2.15371 16. RY*( 8) O 1 0.00000 2.33962 17. RY*( 9) O 1 0.00000 2.12219 18. RY*( 10) O 1 0.00000 1.97692 19. RY*( 1) N 2 0.00562 1.30484 20. RY*( 2) N 2 0.00265 1.09954 21. RY*( 3) N 2 0.00001 1.03630 22. RY*( 4) N 2 0.00000 1.01846 23. RY*( 5) N 2 0.00000 3.66597 24. RY*( 6) N 2 0.00000 2.09068 25. RY*( 7) N 2 0.00000 2.09707 26. RY*( 8) N 2 0.00000 2.32999 27. RY*( 9) N 2 0.00000 2.09449 28. RY*( 10) N 2 0.00001 2.72339 29. BD*( 1) O 1 - N 2 0.00000 0.28093 30. BD*( 2) O 1 - N 2 0.00000 0.79369 ------------------------------- Total Lewis 15.98658 ( 99.9161%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01342 ( 0.0839%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RB3LYP|6-31G(d,p)|N1O1(1-)|DS5517| 16-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||Title Card Required||-1,1|O,1.737045269 1,-0.99090547,1.82973615|N,0.4610861309,-0.99090547,1.82973615||Versio n=EM64W-G09RevD.01|HF=-129.810168|RMSD=6.181e-009|RMSF=1.158e-007|Dipo le=0.3631267,0.,0.|Quadrupole=-1.7117257,1.7941401,-0.0824144,0.,0.,0. |PG=C*V [C*(N1O1)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 08:52:05 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1yrlab\DoriSzalay_no_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.7370452691,-0.99090547,1.82973615 N,0,0.4610861309,-0.99090547,1.82973615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.276 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.737045 -0.990905 1.829736 2 7 0 0.461086 -0.990905 1.829736 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] 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 8 0 0.000000 0.000000 0.595448 2 7 0 0.000000 0.000000 -0.680512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.5748306 41.5748306 Standard basis: 6-31G(d,p) (6D, 7F) 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.2248218561 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= 1.90D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\1yrlab\DoriSzalay_no_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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. SCF Done: E(RB3LYP) = -129.810167988 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.62014331D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970387. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.96D-15 1.11D-08 XBig12= 1.63D+01 3.56D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.96D-15 1.11D-08 XBig12= 9.02D+00 1.27D+00. 6 vectors produced by pass 2 Test12= 1.96D-15 1.11D-08 XBig12= 1.04D-01 1.40D-01. 6 vectors produced by pass 3 Test12= 1.96D-15 1.11D-08 XBig12= 1.05D-03 1.29D-02. 6 vectors produced by pass 4 Test12= 1.96D-15 1.11D-08 XBig12= 9.39D-06 1.58D-03. 6 vectors produced by pass 5 Test12= 1.96D-15 1.11D-08 XBig12= 1.96D-08 6.68D-05. 2 vectors produced by pass 6 Test12= 1.96D-15 1.11D-08 XBig12= 1.59D-11 1.43D-06. 1 vectors produced by pass 7 Test12= 1.96D-15 1.11D-08 XBig12= 2.47D-14 6.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 8.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -18.84479 -14.02197 -0.72695 -0.28482 -0.06208 Alpha occ. eigenvalues -- -0.05848 -0.05283 0.20065 Alpha virt. eigenvalues -- 0.26266 0.59681 0.96085 0.99665 1.00976 Alpha virt. eigenvalues -- 1.02386 1.15534 1.23913 1.25133 1.61594 Alpha virt. eigenvalues -- 1.84887 1.87719 1.93772 1.94006 2.27496 Alpha virt. eigenvalues -- 2.27718 2.62841 2.83969 2.86799 3.11427 Alpha virt. eigenvalues -- 3.65048 3.89066 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.84479 -14.02197 -0.72695 -0.28482 -0.06208 1 1 O 1S 0.99293 0.00002 -0.18728 0.13328 0.00000 2 2S 0.02610 0.00051 0.41631 -0.28522 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.50682 5 2PZ -0.00090 -0.00010 -0.15098 -0.27094 0.00000 6 3S 0.01046 -0.00152 0.37748 -0.46508 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.36076 9 3PZ -0.00090 0.00094 -0.05181 -0.14841 0.00000 10 4XX -0.00760 0.00031 -0.01271 0.00564 0.00000 11 4YY -0.00763 0.00033 -0.00357 0.00122 0.00000 12 4ZZ -0.00738 -0.00060 0.01717 0.03546 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 -0.02715 16 2 N 1S 0.00008 0.99294 -0.11299 -0.17242 0.00000 17 2S 0.00053 0.03400 0.23644 0.37224 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.32347 20 2PZ 0.00030 0.00167 0.16806 -0.01362 0.00000 21 3S -0.00246 0.00368 0.14428 0.46841 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23208 24 3PZ -0.00141 0.00021 0.01815 -0.03184 0.00000 25 4XX 0.00020 -0.00784 -0.01672 -0.01411 0.00000 26 4YY 0.00022 -0.00792 -0.00959 -0.00385 0.00000 27 4ZZ -0.00024 -0.00729 0.02631 -0.01798 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 0.03004 6 7 8 9 10 O O O V V Eigenvalues -- -0.05848 -0.05283 0.20065 0.26266 0.59681 1 1 O 1S -0.02658 0.00000 0.00000 0.00000 0.10484 2 2S 0.01519 0.00000 0.00000 0.00000 -0.23488 3 2PX 0.00000 0.51678 -0.42186 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.41619 0.00000 5 2PZ 0.43058 0.00000 0.00000 0.00000 0.35648 6 3S 0.19005 0.00000 0.00000 0.00000 -1.50631 7 3PX 0.00000 0.35487 -0.40312 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.41898 0.00000 9 3PZ 0.27007 0.00000 0.00000 0.00000 1.15248 10 4XX -0.00936 0.00000 0.00000 0.00000 0.00867 11 4YY -0.00872 0.00000 0.00000 0.00000 0.00604 12 4ZZ -0.02453 0.00000 0.00000 0.00000 -0.03853 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02249 -0.01067 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01002 0.00000 16 2 N 1S -0.09142 0.00000 0.00000 0.00000 -0.08993 17 2S 0.15485 0.00000 0.00000 0.00000 0.15617 18 2PX 0.00000 0.33031 0.53536 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.51470 0.00000 20 2PZ -0.42776 0.00000 0.00000 0.00000 0.36636 21 3S 0.46676 0.00000 0.00000 0.00000 1.44662 22 3PX 0.00000 0.22434 0.52862 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.55337 0.00000 24 3PZ -0.22064 0.00000 0.00000 0.00000 1.52950 25 4XX -0.00702 0.00000 0.00000 0.00000 -0.00863 26 4YY -0.00082 0.00000 0.00000 0.00000 0.00082 27 4ZZ -0.04547 0.00000 0.00000 0.00000 0.01349 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02635 -0.00389 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00417 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.96085 0.99665 1.00976 1.02386 1.15534 1 1 O 1S -0.01444 0.00246 0.00000 0.00000 -0.00222 2 2S -0.27783 -0.42641 0.00000 0.00000 -0.51188 3 2PX 0.00000 0.00000 0.00000 -0.17862 0.00000 4 2PY 0.00000 0.00000 -0.18572 0.00000 0.00000 5 2PZ -0.42465 0.00535 0.00000 0.00000 -0.68572 6 3S -0.41271 0.82847 0.00000 0.00000 1.13757 7 3PX 0.00000 0.00000 0.00000 -0.04268 0.00000 8 3PY 0.00000 0.00000 -0.02473 0.00000 0.00000 9 3PZ 0.60381 -0.06740 0.00000 0.00000 0.87415 10 4XX -0.04867 -0.13793 0.00000 0.00000 -0.21131 11 4YY -0.03979 -0.13671 0.00000 0.00000 -0.22062 12 4ZZ -0.36517 -0.07555 0.00000 0.00000 -0.15482 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.07393 0.00000 15 4YZ 0.00000 0.00000 0.07673 0.00000 0.00000 16 2 N 1S 0.01249 0.00652 0.00000 0.00000 0.03165 17 2S -0.65579 -0.89071 0.00000 0.00000 0.47987 18 2PX 0.00000 0.00000 0.00000 -0.96510 0.00000 19 2PY 0.00000 0.00000 -0.97490 0.00000 0.00000 20 2PZ -0.66906 0.62141 0.00000 0.00000 0.21303 21 3S 1.47523 1.12575 0.00000 0.00000 -0.65901 22 3PX 0.00000 0.00000 0.00000 1.08774 0.00000 23 3PY 0.00000 0.00000 1.07009 0.00000 0.00000 24 3PZ 1.26923 -0.71736 0.00000 0.00000 -0.41096 25 4XX -0.13876 -0.19222 0.00000 0.00000 0.05419 26 4YY -0.13658 -0.19503 0.00000 0.00000 0.04504 27 4ZZ 0.02665 -0.27906 0.00000 0.00000 0.30477 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.04217 0.00000 30 4YZ 0.00000 0.00000 -0.04392 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.23913 1.25133 1.61594 1.84887 1.87719 1 1 O 1S 0.00000 0.00000 -0.09159 0.00000 0.00000 2 2S 0.00000 0.00000 -1.55049 0.00000 0.00000 3 2PX 0.00000 -0.93384 0.00000 0.00000 -0.11032 4 2PY -0.94004 0.00000 0.00000 -0.11357 0.00000 5 2PZ 0.00000 0.00000 0.42041 0.00000 0.00000 6 3S 0.00000 0.00000 4.90053 0.00000 0.00000 7 3PX 0.00000 1.21558 0.00000 0.00000 -0.05924 8 3PY 1.20909 0.00000 0.00000 -0.06467 0.00000 9 3PZ 0.00000 0.00000 -2.15635 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.38330 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.35444 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.53325 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.03678 0.00000 0.00000 -0.60630 15 4YZ 0.03485 0.00000 0.00000 -0.60281 0.00000 16 2 N 1S 0.00000 0.00000 0.01174 0.00000 0.00000 17 2S 0.00000 0.00000 0.62003 0.00000 0.00000 18 2PX 0.00000 0.16517 0.00000 0.00000 -0.17263 19 2PY 0.17982 0.00000 0.00000 -0.17808 0.00000 20 2PZ 0.00000 0.00000 -0.04131 0.00000 0.00000 21 3S 0.00000 0.00000 -3.36012 0.00000 0.00000 22 3PX 0.00000 -0.53094 0.00000 0.00000 0.03257 23 3PY -0.53845 0.00000 0.00000 0.03513 0.00000 24 3PZ 0.00000 0.00000 -1.90565 0.00000 0.00000 25 4XX 0.00000 0.00000 0.12170 0.00000 0.00000 26 4YY 0.00000 0.00000 0.13212 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.06764 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02413 0.00000 0.00000 0.61765 30 4YZ -0.02371 0.00000 0.00000 0.62047 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.93772 1.94006 2.27496 2.27718 2.62841 1 1 O 1S 0.00000 0.00384 0.00000 0.00501 -0.00833 2 2S 0.00000 0.02286 0.00000 0.01194 -0.32188 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 0.00000 -0.01819 0.00000 0.00675 0.48832 6 3S 0.00000 -0.07028 0.00000 -0.10403 -0.11955 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 0.00000 0.03788 0.00000 0.04083 -0.14253 10 4XX 0.00000 -0.54246 0.00000 -0.65665 -0.33779 11 4YY 0.00000 0.57047 0.00000 0.68086 -0.34277 12 4ZZ 0.00000 0.01024 0.00000 0.00614 0.27625 13 4XY 0.63966 0.00000 0.77490 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 0.00521 0.00000 -0.00544 -0.05880 17 2S 0.00000 -0.01247 0.00000 0.00632 -0.31403 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 0.00000 0.00782 0.00000 0.00419 -0.24113 21 3S 0.00000 0.01546 0.00000 0.08240 0.76184 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 0.00000 0.00753 0.00000 0.04818 0.61305 25 4XX 0.00000 -0.59416 0.00000 0.59607 -0.64358 26 4YY 0.00000 0.62788 0.00000 -0.64209 -0.60366 27 4ZZ 0.00000 -0.00287 0.00000 0.01546 0.82218 28 4XY 0.70868 0.00000 -0.71233 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 V V V V V Eigenvalues -- 2.83969 2.86799 3.11427 3.65048 3.89066 1 1 O 1S 0.00000 0.00000 -0.03738 -0.24031 -0.41419 2 2S 0.00000 0.00000 -0.74605 0.20195 0.06746 3 2PX 0.00000 0.02921 0.00000 0.00000 0.00000 4 2PY 0.02953 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.20950 -0.14164 0.26204 6 3S 0.00000 0.00000 2.93338 2.05342 4.03213 7 3PX 0.00000 -0.44581 0.00000 0.00000 0.00000 8 3PY -0.44474 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.81771 -0.66183 -0.84159 10 4XX 0.00000 0.00000 -0.59626 -0.87708 -1.42048 11 4YY 0.00000 0.00000 -0.58630 -0.87191 -1.41077 12 4ZZ 0.00000 0.00000 1.37982 -0.31033 -1.35746 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.95454 0.00000 0.00000 0.00000 15 4YZ 0.95648 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.06041 -0.33335 0.22906 17 2S 0.00000 0.00000 -0.35149 1.28748 -0.62038 18 2PX 0.00000 0.07512 0.00000 0.00000 0.00000 19 2PY 0.07640 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.82503 -0.17482 0.16720 21 3S 0.00000 0.00000 -2.23376 0.36968 -2.33400 22 3PX 0.00000 0.36471 0.00000 0.00000 0.00000 23 3PY 0.36411 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.42156 -0.48743 -0.87061 25 4XX 0.00000 0.00000 0.49096 -1.00842 0.78883 26 4YY 0.00000 0.00000 0.47596 -0.99799 0.77944 27 4ZZ 0.00000 0.00000 -0.98595 -1.36823 0.83978 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.95914 0.00000 0.00000 0.00000 30 4YZ 0.95714 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07892 2 2S -0.18094 0.51114 3 2PX 0.00000 0.00000 0.89006 4 2PY 0.00000 0.00000 0.00000 0.51373 5 2PZ -0.04035 0.04187 0.00000 0.00000 0.56321 6 3S -0.25470 0.58591 0.00000 0.00000 0.30167 7 3PX 0.00000 0.00000 0.70691 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.36568 0.00000 9 3PZ -0.03630 0.04967 0.00000 0.00000 0.32864 10 4XX -0.00833 -0.01448 0.00000 0.00000 -0.00727 11 4YY -0.01303 -0.00433 0.00000 0.00000 -0.00708 12 4ZZ -0.01032 -0.00707 0.00000 0.00000 -0.04551 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01425 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02752 0.00000 16 2 N 1S 0.00142 0.00252 0.00000 0.00000 0.04863 17 2S 0.00349 -0.01070 0.00000 0.00000 -0.13976 18 2PX 0.00000 0.00000 -0.11030 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.32788 0.00000 20 2PZ -0.04324 0.13473 0.00000 0.00000 -0.41174 21 3S 0.04114 -0.13301 0.00000 0.00000 0.10457 22 3PX 0.00000 0.00000 -0.21413 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.23525 0.00000 24 3PZ -0.00636 0.02650 0.00000 0.00000 -0.17823 25 4XX 0.00328 -0.00608 0.00000 0.00000 0.00665 26 4YY 0.00304 -0.00581 0.00000 0.00000 0.00428 27 4ZZ -0.01271 0.03076 0.00000 0.00000 -0.03735 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03051 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03045 0.00000 6 7 8 9 10 6 3S 0.79005 7 3PX 0.00000 0.57689 8 3PY 0.00000 0.00000 0.26030 9 3PZ 0.20156 0.00000 0.00000 0.19530 10 4XX -0.01856 0.00000 0.00000 -0.00540 0.00068 11 4YY -0.00730 0.00000 0.00000 -0.00469 0.00038 12 4ZZ -0.02950 0.00000 0.00000 -0.02554 0.00054 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00736 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01959 0.00000 0.00000 16 2 N 1S 0.03732 0.00000 0.00000 0.01537 0.00325 17 2S -0.10896 0.00000 0.00000 -0.05128 -0.00470 18 2PX 0.00000 -0.19720 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.23339 0.00000 0.00000 20 2PZ -0.02303 0.00000 0.00000 -0.24442 0.00358 21 3S -0.14942 0.00000 0.00000 0.09814 -0.00708 22 3PX 0.00000 -0.26697 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.16745 0.00000 0.00000 24 3PZ -0.04057 0.00000 0.00000 -0.11160 0.00333 25 4XX -0.00214 0.00000 0.00000 0.00211 0.00039 26 4YY -0.00394 0.00000 0.00000 0.00168 0.00021 27 4ZZ 0.01932 0.00000 0.00000 -0.02196 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02183 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02167 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ 0.00050 0.00442 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00124 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 16 2 N 1S 0.00263 -0.01282 0.00000 0.00000 0.00000 17 2S -0.00347 0.02687 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02628 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01756 20 2PZ 0.00622 0.02578 0.00000 0.00000 0.00000 21 3S -0.00798 0.01531 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02137 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01260 24 3PZ 0.00366 0.00921 0.00000 0.00000 0.00000 25 4XX 0.00020 -0.00122 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00056 0.00000 0.00000 0.00000 27 4ZZ 0.00056 0.00187 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 -0.00110 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00163 16 17 18 19 20 16 2 N 1S 2.07357 17 2S -0.14258 0.43920 18 2PX 0.00000 0.00000 0.79143 19 2PY 0.00000 0.00000 0.00000 0.20926 20 2PZ 0.04825 -0.06303 0.00000 0.00000 0.42282 21 3S -0.27217 0.56175 0.00000 0.00000 -0.36357 22 3PX 0.00000 0.00000 0.71420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15014 0.00000 24 3PZ 0.04764 -0.08344 0.00000 0.00000 0.19573 25 4XX -0.00565 -0.02112 0.00000 0.00000 0.00074 26 4YY -0.01208 -0.00820 0.00000 0.00000 -0.00244 27 4ZZ -0.00591 -0.01552 0.00000 0.00000 0.04821 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01325 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01943 0.00000 21 22 23 24 25 21 3S 0.91621 22 3PX 0.00000 0.65953 23 3PY 0.00000 0.00000 0.10772 24 3PZ -0.23055 0.00000 0.00000 0.10005 25 4XX -0.02465 0.00000 0.00000 0.00338 0.00118 26 4YY -0.00720 0.00000 0.00000 0.00026 0.00057 27 4ZZ -0.05175 0.00000 0.00000 0.02216 0.00038 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00771 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01394 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00018 0.00627 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00142 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07892 2 2S -0.04228 0.51114 3 2PX 0.00000 0.00000 0.89006 4 2PY 0.00000 0.00000 0.00000 0.51373 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.56321 6 3S -0.04261 0.44743 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.35453 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18340 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16482 10 4XX -0.00028 -0.00792 0.00000 0.00000 0.00000 11 4YY -0.00044 -0.00237 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00387 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 0.00001 0.00000 0.00000 -0.00043 17 2S 0.00002 -0.00101 0.00000 0.00000 0.01955 18 2PX 0.00000 0.00000 -0.00517 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01538 0.00000 20 2PZ -0.00069 0.02116 0.00000 0.00000 0.08586 21 3S 0.00174 -0.03331 0.00000 0.00000 -0.01697 22 3PX 0.00000 0.00000 -0.03130 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03439 0.00000 24 3PZ -0.00058 0.01205 0.00000 0.00000 0.02789 25 4XX 0.00000 -0.00025 0.00000 0.00000 -0.00040 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00026 27 4ZZ -0.00057 0.00926 0.00000 0.00000 0.01283 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00434 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00433 0.00000 6 7 8 9 10 6 3S 0.79005 7 3PX 0.00000 0.57689 8 3PY 0.00000 0.00000 0.26030 9 3PZ 0.00000 0.00000 0.00000 0.19530 10 4XX -0.01297 0.00000 0.00000 0.00000 0.00068 11 4YY -0.00511 0.00000 0.00000 0.00000 0.00013 12 4ZZ -0.02062 0.00000 0.00000 0.00000 0.00018 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 0.00168 0.00000 0.00000 -0.00167 0.00000 17 2S -0.02965 0.00000 0.00000 0.02540 -0.00032 18 2PX 0.00000 -0.03677 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04352 0.00000 0.00000 20 2PZ -0.00538 0.00000 0.00000 0.06308 0.00035 21 3S -0.07409 0.00000 0.00000 -0.05364 -0.00179 22 3PX 0.00000 -0.13142 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08243 0.00000 0.00000 24 3PZ -0.02503 0.00000 0.00000 0.02093 0.00148 25 4XX -0.00046 0.00000 0.00000 -0.00086 0.00004 26 4YY -0.00085 0.00000 0.00000 -0.00068 0.00001 27 4ZZ 0.00749 0.00000 0.00000 0.00994 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00517 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00513 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ 0.00017 0.00442 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00124 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 16 2 N 1S 0.00000 -0.00072 0.00000 0.00000 0.00000 17 2S -0.00023 0.00919 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00472 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00315 20 2PZ 0.00061 0.01019 0.00000 0.00000 0.00000 21 3S -0.00202 0.00587 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00436 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00257 24 3PZ 0.00163 0.00403 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00023 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00010 0.00000 0.00000 0.00000 27 4ZZ 0.00010 0.00093 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 0.00039 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 17 18 19 20 16 2 N 1S 2.07357 17 2S -0.03168 0.43920 18 2PX 0.00000 0.00000 0.79143 19 2PY 0.00000 0.00000 0.00000 0.20926 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42282 21 3S -0.04678 0.43564 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.37088 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07797 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10164 25 4XX -0.00028 -0.01343 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00521 0.00000 0.00000 0.00000 27 4ZZ -0.00030 -0.00987 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 0.91621 22 3PX 0.00000 0.65953 23 3PY 0.00000 0.00000 0.10772 24 3PZ 0.00000 0.00000 0.00000 0.10005 25 4XX -0.01652 0.00000 0.00000 0.00000 0.00118 26 4YY -0.00483 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.03469 0.00000 0.00000 0.00000 0.00013 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 0.00034 27 4ZZ -0.00006 0.00627 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00142 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 Gross orbital populations: 1 1 1 O 1S 1.99289 2 2S 0.90980 3 2PX 1.21246 4 2PY 0.75123 5 2PZ 0.85610 6 3S 1.02988 7 3PX 0.76839 8 3PY 0.57478 9 3PZ 0.42262 10 4XX -0.02042 11 4YY -0.00721 12 4ZZ 0.00911 13 4XY 0.00000 14 4XZ 0.01070 15 4YZ 0.00778 16 2 N 1S 1.99279 17 2S 0.83761 18 2PX 1.12508 19 2PY 0.34927 20 2PZ 0.69965 21 3S 1.07482 22 3PX 0.87204 23 3PY 0.30508 24 3PZ 0.24409 25 4XX -0.03090 26 4YY -0.01230 27 4ZZ 0.00146 28 4XY 0.00000 29 4XZ 0.01132 30 4YZ 0.01185 Condensed to atoms (all electrons): 1 2 1 O 8.411396 0.106727 2 N 0.106727 7.375150 Mulliken charges: 1 1 O -0.518123 2 N -0.481877 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.518123 2 N -0.481877 APT charges: 1 1 O -0.576970 2 N -0.423030 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.576970 2 N -0.423030 Electronic spatial extent (au): = 51.9581 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9230 Tot= 0.9230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6745 YY= -11.1504 ZZ= -15.8660 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1109 YY= 2.4132 ZZ= -2.3023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6003 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9706 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7980 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8908 YYYY= -8.5306 ZZZZ= -43.3300 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4035 XXZZ= -10.2375 YYZZ= -7.9567 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.322482185615D+01 E-N=-3.581763806554D+02 KE= 1.289137423171D+02 Symmetry A1 KE= 1.168619479987D+02 Symmetry A2 KE= 1.676753375463D-35 Symmetry B1 KE= 8.265448488156D+00 Symmetry B2 KE= 3.786345830266D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.844786 29.035514 2 O -14.021970 21.970651 3 O -0.726948 2.634670 4 O -0.284817 2.654477 5 O -0.062076 1.893173 6 O -0.058484 2.135661 7 O -0.052829 1.940151 8 O 0.200646 2.192574 9 V 0.262660 2.124255 10 V 0.596805 2.521124 11 V 0.960852 2.837687 12 V 0.996648 2.274352 13 V 1.009756 2.795144 14 V 1.023857 2.736791 15 V 1.155338 2.606193 16 V 1.239128 3.521277 17 V 1.251331 3.469734 18 V 1.615939 2.568773 19 V 1.848873 2.722214 20 V 1.877186 2.717271 21 V 1.937724 2.635158 22 V 1.940062 2.636180 23 V 2.274956 3.000721 24 V 2.277182 3.001997 25 V 2.628408 4.003773 26 V 2.839690 3.683496 27 V 2.867993 3.683039 28 V 3.114274 4.863725 29 V 3.650480 9.031731 30 V 3.890664 9.674961 Total kinetic energy from orbitals= 1.289137423171D+02 Exact polarizability: 5.229 0.000 6.312 0.000 0.000 14.886 Approx polarizability: 6.090 0.000 9.103 0.000 0.000 27.688 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -18.67191 2 O 1 S Val( 2S) 1.77890 -0.58176 3 O 1 S Ryd( 3S) 0.00978 1.40921 4 O 1 S Ryd( 4S) 0.00002 3.56616 5 O 1 px Val( 2p) 1.99300 0.03253 6 O 1 px Ryd( 3p) 0.00443 1.24495 7 O 1 py Val( 2p) 1.34926 0.04858 8 O 1 py Ryd( 3p) 0.00000 1.23103 9 O 1 pz Val( 2p) 1.41591 0.04860 10 O 1 pz Ryd( 3p) 0.00218 1.37985 11 O 1 dxy Ryd( 3d) 0.00000 2.12200 12 O 1 dxz Ryd( 3d) 0.00160 2.36617 13 O 1 dyz Ryd( 3d) 0.00203 2.34029 14 O 1 dx2y2 Ryd( 3d) 0.00007 2.12275 15 O 1 dz2 Ryd( 3d) 0.00146 2.94643 16 N 2 S Cor( 1S) 1.99992 -13.91322 17 N 2 S Val( 2S) 1.75632 -0.30380 18 N 2 S Ryd( 3S) 0.01843 1.14199 19 N 2 S Ryd( 4S) 0.00000 3.67300 20 N 2 px Val( 2p) 1.99108 0.12445 21 N 2 px Ryd( 3p) 0.00816 1.03406 22 N 2 py Val( 2p) 0.64636 0.16470 23 N 2 py Ryd( 3p) 0.00006 1.01953 24 N 2 pz Val( 2p) 1.00253 0.22637 25 N 2 pz Ryd( 3p) 0.01234 1.02131 26 N 2 dxy Ryd( 3d) 0.00000 2.09068 27 N 2 dxz Ryd( 3d) 0.00173 2.36603 28 N 2 dyz Ryd( 3d) 0.00229 2.33390 29 N 2 dx2y2 Ryd( 3d) 0.00013 2.09450 30 N 2 dz2 Ryd( 3d) 0.00208 2.73017 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.55856 1.99991 6.53708 0.02157 8.55856 N 2 -0.44144 1.99992 5.39629 0.04523 7.44144 ======================================================================= * Total * -1.00000 3.99983 11.93337 0.06680 16.00000 Natural Population -------------------------------------------------------- Core 3.99983 ( 99.9958% of 4) Valence 11.93337 ( 99.4447% of 12) Natural Minimal Basis 15.93320 ( 99.5825% of 16) Natural Rydberg Basis 0.06680 ( 0.4175% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.78)2p( 4.76)3S( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.76)2p( 3.64)3S( 0.02)3p( 0.02)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98658 0.01342 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99983 ( 99.996% of 4) Valence Lewis 11.98674 ( 99.890% of 12) ================== ============================ Total Lewis 15.98658 ( 99.916% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01342 ( 0.084% of 16) ================== ============================ Total non-Lewis 0.01342 ( 0.084% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - N 2 ( 67.56%) 0.8220* O 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0387 0.0000 0.0000 ( 32.44%) 0.5695* N 2 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 0.0099 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - N 2 ( 60.52%) 0.7779* O 1 s( 28.17%)p 2.55( 71.72%)d 0.00( 0.11%) 0.0000 -0.5247 0.0797 0.0007 0.0000 0.0000 0.0000 0.0000 0.8459 0.0413 0.0000 0.0000 0.0000 0.0046 -0.0329 ( 39.48%) 0.6283* N 2 s( 21.35%)p 3.67( 78.41%)d 0.01( 0.24%) 0.0000 -0.4399 0.1414 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.8776 -0.1176 0.0000 0.0000 0.0000 0.0047 -0.0485 3. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99992) 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 5. (1.99743) LP ( 1) O 1 s( 72.47%)p 0.38( 27.53%)d 0.00( 0.01%) -0.0001 0.8507 0.0298 0.0003 0.0000 0.0000 0.0000 0.0000 0.5247 -0.0005 0.0000 0.0000 0.0000 -0.0047 -0.0073 6. (1.99438) LP ( 2) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0000 7. (1.99958) LP ( 1) N 2 s( 80.27%)p 0.25( 19.72%)d 0.00( 0.02%) 0.0000 0.8955 0.0274 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4440 0.0007 0.0000 0.0000 0.0000 -0.0075 -0.0103 8. (1.99535) LP ( 2) N 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 9. (0.00465) RY*( 1) O 1 s( 0.00%)p 1.00( 77.71%)d 0.29( 22.29%) 0.0000 0.0000 0.0000 0.0000 0.0100 0.8815 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4721 0.0000 0.0000 0.0000 10. (0.00045) RY*( 2) O 1 s( 73.78%)p 0.28( 20.93%)d 0.07( 5.29%) 0.0000 0.0212 0.8310 -0.2163 0.0000 0.0000 0.0000 0.0000 -0.0780 0.4508 0.0000 0.0000 0.0000 -0.0250 0.2287 11. (0.00004) RY*( 3) O 1 s( 8.02%)p 5.71( 45.81%)d 5.76( 46.18%) 12. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 5) O 1 s( 94.99%)p 0.04( 4.09%)d 0.01( 0.92%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 22.32%)d 3.48( 77.68%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 17. (0.00000) RY*( 9) O 1 s( 0.21%)p 1.59( 0.33%)d99.99( 99.47%) 18. (0.00000) RY*(10) O 1 s( 22.38%)p 1.32( 29.59%)d 2.15( 48.03%) 19. (0.00562) RY*( 1) N 2 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 0.0000 0.0000 0.0000 0.0000 0.0312 0.8806 0.0000 0.0000 0.0000 0.0000 0.0000 0.4728 0.0000 0.0000 0.0000 20. (0.00265) RY*( 2) N 2 s( 43.26%)p 1.31( 56.73%)d 0.00( 0.02%) 0.0000 0.0653 0.6534 0.0379 0.0000 0.0000 0.0000 0.0000 0.1704 -0.7336 0.0000 0.0000 0.0000 0.0089 0.0085 21. (0.00001) RY*( 3) N 2 s( 55.18%)p 0.81( 44.82%) 22. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.08%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 22.37%)d 3.47( 77.63%) 26. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 27. (0.00000) RY*( 9) N 2 s( 0.01%)p 0.48( 0.01%)d99.99( 99.98%) 28. (0.00001) RY*(10) N 2 s( 0.02%)p14.35( 0.24%)d99.99( 99.75%) 29. (0.00000) BD*( 1) O 1 - N 2 ( 32.44%) 0.5695* O 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 67.56%) -0.8220* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 30. (0.00000) BD*( 2) O 1 - N 2 ( 39.48%) 0.6283* O 1 s( 28.17%)p 2.55( 71.72%)d 0.00( 0.11%) ( 60.52%) -0.7779* N 2 s( 21.35%)p 3.67( 78.41%)d 0.01( 0.24%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) N 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) N 2 1.83 19.77 0.170 5. LP ( 1) O 1 / 20. RY*( 2) N 2 3.36 1.57 0.065 6. LP ( 2) O 1 / 19. RY*( 1) N 2 4.53 1.27 0.068 7. LP ( 1) N 2 / 10. RY*( 2) O 1 0.77 2.31 0.038 8. LP ( 2) N 2 / 9. RY*( 1) O 1 3.92 1.34 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) O 1 - N 2 2.00000 -0.06208 2. BD ( 2) O 1 - N 2 2.00000 -0.59972 3. CR ( 1) O 1 1.99991 -18.67222 20(v) 4. CR ( 1) N 2 1.99992 -13.91327 5. LP ( 1) O 1 1.99743 -0.46675 20(v) 6. LP ( 2) O 1 1.99438 0.03191 19(v) 7. LP ( 1) N 2 1.99958 -0.28034 10(v) 8. LP ( 2) N 2 1.99535 0.12262 9(v) 9. RY*( 1) O 1 0.00465 1.45802 10. RY*( 2) O 1 0.00045 2.02656 11. RY*( 3) O 1 0.00004 2.03717 12. RY*( 4) O 1 0.00000 1.23110 13. RY*( 5) O 1 0.00000 3.24571 14. RY*( 6) O 1 0.00000 2.12200 15. RY*( 7) O 1 0.00000 2.15371 16. RY*( 8) O 1 0.00000 2.33962 17. RY*( 9) O 1 0.00000 2.12219 18. RY*( 10) O 1 0.00000 1.97692 19. RY*( 1) N 2 0.00562 1.30484 20. RY*( 2) N 2 0.00265 1.09954 21. RY*( 3) N 2 0.00001 1.03630 22. RY*( 4) N 2 0.00000 1.01846 23. RY*( 5) N 2 0.00000 3.66597 24. RY*( 6) N 2 0.00000 2.09068 25. RY*( 7) N 2 0.00000 2.09707 26. RY*( 8) N 2 0.00000 2.32999 27. RY*( 9) N 2 0.00000 2.09449 28. RY*( 10) N 2 0.00001 2.72339 29. BD*( 1) O 1 - N 2 0.00000 0.28093 30. BD*( 2) O 1 - N 2 0.00000 0.79369 ------------------------------- Total Lewis 15.98658 ( 99.9161%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01342 ( 0.0839%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4425 -1.5372 0.0014 0.0016 0.0019 1474.0839 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3021109 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 1474.0839 Red. masses -- 14.8673 Frc consts -- 19.0339 IR Inten -- 24.3937 Atom AN X Y Z 1 8 0.00 0.00 0.66 2 7 0.00 0.00 -0.75 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 29.99799 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 43.40947 43.40947 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 1.99527 Rotational constant (GHZ): 41.574831 Zero-point vibrational energy 8817.0 (Joules/Mol) 2.10731 (Kcal/Mol) Vibrational temperatures: 2120.88 (Kelvin) Zero-point correction= 0.003358 (Hartree/Particle) Thermal correction to Energy= 0.005724 Thermal correction to Enthalpy= 0.006668 Thermal correction to Gibbs Free Energy= -0.016176 Sum of electronic and zero-point Energies= -129.806810 Sum of electronic and thermal Energies= -129.804444 Sum of electronic and thermal Enthalpies= -129.803500 Sum of electronic and thermal Free Energies= -129.826344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.592 5.050 48.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.129 Rotational 0.592 1.987 11.937 Vibrational 2.111 0.082 0.013 Q Log10(Q) Ln(Q) Total Bot 0.275558D+08 7.440213 17.131724 Total V=0 0.965782D+09 8.984879 20.688449 Vib (Bot) 0.285554D-01 -1.544312 -3.555911 Vib (V=0) 0.100081D+01 0.000354 0.000814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.645793D+07 6.810093 15.680820 Rotational 0.149428D+03 2.174432 5.006815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000199 0.000000000 0.000000000 2 7 -0.000000199 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000199 RMS 0.000000115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000199 RMS 0.000000199 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.61397 ITU= 0 Eigenvalues --- 0.61397 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41121 0.00000 0.00000 0.00000 0.00000 2.41121 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.236950D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|N1O1(1-)|DS5517| 16-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||-1,1|O,1.7370452691,-0.99090547, 1.82973615|N,0.4610861309,-0.99090547,1.82973615||Version=EM64W-G09Rev D.01|HF=-129.810168|RMSD=8.367e-010|RMSF=1.151e-007|ZeroPoint=0.003358 2|Thermal=0.0057241|Dipole=0.3631266,0.,0.|DipoleDeriv=-0.9654345,0.,0 .,0.,-0.3827354,0.,0.,0.,-0.3827398,-0.0345655,0.,0.,0.,-0.6172646,0., 0.,0.,-0.6172602|Polar=14.8857528,0.,6.3118172,0.,0.,5.2292198|PG=C*V [C*(N1O1)]|NImag=0||0.61397262,0.,-0.00000067,0.,0.,-0.00000335,-0.613 97262,0.,0.,0.61397262,0.,0.00000067,0.,0.,-0.00000067,0.,0.,0.0000033 5,0.,0.,-0.00000335||-0.00000020,0.,0.,0.00000020,0.,0.|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 08:52:17 2018.