Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5132. 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 21-Mar-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mt4618\IMM2-1styearlab\MTK_HCN_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 = 0 Multiplicity = 1 N 0. 0. 0.64973 C 0. 0. -0.49687 H 0. 0. -1.56687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1466 estimate D2E/DX2 ! ! R2 R(2,3) 1.07 estimate D2E/DX2 ! ! A1 L(1,2,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-2,-2) 180.0 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 7 0 0.000000 0.000000 0.649729 2 6 0 0.000000 0.000000 -0.496871 3 1 0 0.000000 0.000000 -1.566871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.146600 0.000000 3 H 2.216600 1.070000 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.649729 2 6 0 0.000000 0.000000 -0.496871 3 1 0 0.000000 0.000000 -1.566871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8885628 44.8885628 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0222655492 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 5.80D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. 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) = -93.4243140993 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.35764 -10.24353 -0.92366 -0.60640 -0.37960 Alpha occ. eigenvalues -- -0.36159 -0.36159 Alpha virt. eigenvalues -- 0.02323 0.02323 0.08265 0.27735 0.51902 Alpha virt. eigenvalues -- 0.51902 0.63328 0.69448 0.77146 0.77146 Alpha virt. eigenvalues -- 0.80412 1.09300 1.44360 1.44360 1.44476 Alpha virt. eigenvalues -- 1.50335 1.50335 1.95556 1.95556 2.11502 Alpha virt. eigenvalues -- 2.11502 2.39911 2.85143 2.85143 2.87328 Alpha virt. eigenvalues -- 3.53015 3.86166 4.71433 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35764 -10.24353 -0.92366 -0.60640 -0.37960 1 1 N 1S 0.99281 -0.00068 -0.18454 -0.06959 -0.11664 2 2S 0.03480 -0.00020 0.36942 0.15057 0.24602 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 -0.00251 0.00047 -0.20598 -0.01213 0.51344 6 3S 0.00576 -0.00457 0.39910 0.14997 0.45323 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 -0.00097 0.00234 -0.07588 0.01287 0.27021 10 4XX -0.00836 0.00004 -0.01774 -0.00470 0.00425 11 4YY -0.00836 0.00004 -0.01774 -0.00470 0.00425 12 4ZZ -0.00679 -0.00018 0.01164 -0.00377 -0.04902 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 0.99248 -0.15418 0.12767 0.06973 17 2S 0.00012 0.04942 0.28865 -0.26309 -0.15111 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 -0.00074 -0.00002 0.21298 0.34814 -0.23981 21 3S -0.00205 -0.00399 0.08604 -0.25342 -0.09406 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 -0.00152 0.00451 -0.09062 0.09162 0.02461 25 4XX 0.00010 -0.01062 -0.01914 0.00855 0.00337 26 4YY 0.00010 -0.01062 -0.01914 0.00855 0.00337 27 4ZZ -0.00218 -0.00772 0.01150 -0.00693 0.02662 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00061 -0.00115 0.03321 -0.30856 0.08090 32 2S -0.00040 0.00351 -0.04637 -0.17272 0.13608 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00063 -0.00085 0.00639 -0.01715 -0.00484 6 7 8 9 10 O O V V V Eigenvalues -- -0.36159 -0.36159 0.02323 0.02323 0.08265 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03143 2 2S 0.00000 0.00000 0.00000 0.00000 0.12821 3 2PX 0.00000 0.45845 -0.46779 0.00000 0.00000 4 2PY 0.45845 0.00000 0.00000 -0.46779 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17725 6 3S 0.00000 0.00000 0.00000 0.00000 -0.09335 7 3PX 0.00000 0.25066 -0.60179 0.00000 0.00000 8 3PY 0.25066 0.00000 0.00000 -0.60179 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11968 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00533 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00533 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01368 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03389 -0.00369 0.00000 0.00000 15 4YZ -0.03389 0.00000 0.00000 -0.00369 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.11962 17 2S 0.00000 0.00000 0.00000 0.00000 -0.16117 18 2PX 0.00000 0.41595 0.43516 0.00000 0.00000 19 2PY 0.41595 0.00000 0.00000 0.43516 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.27344 21 3S 0.00000 0.00000 0.00000 0.00000 -1.60242 22 3PX 0.00000 0.23414 0.66605 0.00000 0.00000 23 3PY 0.23414 0.00000 0.00000 0.66605 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.76059 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00275 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00275 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03742 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02369 -0.03967 0.00000 0.00000 30 4YZ 0.02369 0.00000 0.00000 -0.03967 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.17694 32 2S 0.00000 0.00000 0.00000 0.00000 1.95019 33 3PX 0.00000 0.01032 0.02791 0.00000 0.00000 34 3PY 0.01032 0.00000 0.00000 0.02791 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01508 11 12 13 14 15 V V V V V Eigenvalues -- 0.27735 0.51902 0.51902 0.63328 0.69448 1 1 N 1S -0.12419 0.00000 0.00000 0.05642 -0.03061 2 2S 0.11009 0.00000 0.00000 -0.26049 -0.18276 3 2PX 0.00000 -0.15738 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.15738 0.00000 0.00000 5 2PZ -0.08099 0.00000 0.00000 -0.54835 -0.13410 6 3S 4.32633 0.00000 0.00000 -1.61307 -0.84504 7 3PX 0.00000 0.01942 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.01942 0.00000 0.00000 9 3PZ -1.76777 0.00000 0.00000 1.90320 -0.30169 10 4XX -0.05770 0.00000 0.00000 -0.04771 0.01888 11 4YY -0.05770 0.00000 0.00000 -0.04771 0.01888 12 4ZZ 0.01824 0.00000 0.00000 -0.12474 -0.21457 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08079 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.08079 0.00000 0.00000 16 2 C 1S 0.01538 0.00000 0.00000 0.04208 0.04814 17 2S 0.25197 0.00000 0.00000 0.58966 -0.22604 18 2PX 0.00000 -0.99595 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.99595 0.00000 0.00000 20 2PZ -0.14736 0.00000 0.00000 0.20679 -0.75502 21 3S -2.88580 0.00000 0.00000 1.16380 -0.46402 22 3PX 0.00000 1.11360 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 1.11360 0.00000 0.00000 24 3PZ -3.70581 0.00000 0.00000 1.31674 2.47578 25 4XX 0.00268 0.00000 0.00000 -0.02103 -0.05439 26 4YY 0.00268 0.00000 0.00000 -0.02103 -0.05439 27 4ZZ 0.05286 0.00000 0.00000 0.24349 0.15413 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02699 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02699 0.00000 0.00000 31 3 H 1S 0.31217 0.00000 0.00000 0.40464 0.50897 32 2S -2.18296 0.00000 0.00000 0.15642 1.22084 33 3PX 0.00000 -0.00205 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 -0.00205 0.00000 0.00000 35 3PZ -0.00277 0.00000 0.00000 -0.05083 0.00690 16 17 18 19 20 V V V V V Eigenvalues -- 0.77146 0.77146 0.80412 1.09300 1.44360 1 1 N 1S 0.00000 0.00000 0.03620 -0.05430 0.00000 2 2S 0.00000 0.00000 0.03278 0.26210 0.00000 3 2PX -0.95216 0.00000 0.00000 0.00000 -0.20183 4 2PY 0.00000 -0.95216 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24624 -0.73724 0.00000 6 3S 0.00000 0.00000 -1.08202 1.26488 0.00000 7 3PX 1.35243 0.00000 0.00000 0.00000 -0.12511 8 3PY 0.00000 1.35243 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.12689 -0.05679 0.00000 10 4XX 0.00000 0.00000 -0.00727 0.05768 0.00000 11 4YY 0.00000 0.00000 -0.00727 0.05768 0.00000 12 4ZZ 0.00000 0.00000 0.13073 -0.16379 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00671 0.00000 0.00000 0.00000 -0.42310 15 4YZ 0.00000 0.00671 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.04422 0.03053 0.00000 17 2S 0.00000 0.00000 1.50461 -0.16713 0.00000 18 2PX 0.28096 0.00000 0.00000 0.00000 -0.16768 19 2PY 0.00000 0.28096 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.35087 -0.67605 0.00000 21 3S 0.00000 0.00000 -2.35524 -0.55487 0.00000 22 3PX -0.74326 0.00000 0.00000 0.00000 0.25506 23 3PY 0.00000 -0.74326 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 2.17274 -1.14331 0.00000 25 4XX 0.00000 0.00000 0.13937 -0.04976 0.00000 26 4YY 0.00000 0.00000 0.13937 -0.04976 0.00000 27 4ZZ 0.00000 0.00000 -0.09163 0.00424 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.07390 0.00000 0.00000 0.00000 0.60823 30 4YZ 0.00000 -0.07390 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 -0.32234 -1.01014 0.00000 32 2S 0.00000 0.00000 2.47990 0.08738 0.00000 33 3PX -0.03078 0.00000 0.00000 0.00000 -0.36214 34 3PY 0.00000 -0.03078 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.10489 0.13087 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.44360 1.44476 1.50335 1.50335 1.95556 1 1 N 1S 0.00000 -0.09181 0.00000 0.00000 0.00000 2 2S 0.00000 -1.90342 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.20183 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.01744 0.00000 0.00000 0.00000 6 3S 0.00000 9.34536 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.12511 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -3.15063 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.17653 0.52328 0.00000 0.70294 11 4YY 0.00000 -0.17653 -0.52328 0.00000 -0.70294 12 4ZZ 0.00000 -0.27894 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.60423 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.42310 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.03569 0.00000 0.00000 0.00000 17 2S 0.00000 -0.13362 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.16768 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.16017 0.00000 0.00000 0.00000 21 3S 0.00000 -5.02764 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.25506 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -5.71344 0.00000 0.00000 0.00000 25 4XX 0.00000 0.16301 0.61467 0.00000 -0.62461 26 4YY 0.00000 0.16301 -0.61467 0.00000 0.62461 27 4ZZ 0.00000 -0.29549 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.70975 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.60823 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.26975 0.00000 0.00000 0.00000 32 2S 0.00000 -2.06645 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY -0.36214 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.01198 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.95556 2.11502 2.11502 2.39911 2.85143 1 1 N 1S 0.00000 0.00000 0.00000 -0.03557 0.00000 2 2S 0.00000 0.00000 0.00000 -0.97373 0.00000 3 2PX 0.00000 -0.05920 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.05920 0.00000 -0.22844 5 2PZ 0.00000 0.00000 0.00000 0.31952 0.00000 6 3S 0.00000 0.00000 0.00000 2.78778 0.00000 7 3PX 0.00000 0.37436 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.37436 0.00000 -0.27049 9 3PZ 0.00000 0.00000 0.00000 -1.39902 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.28986 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.28986 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.53981 0.00000 13 4XY 0.81169 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.75986 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.75986 0.00000 0.86666 16 2 C 1S 0.00000 0.00000 0.00000 -0.12023 0.00000 17 2S 0.00000 0.00000 0.00000 -0.28850 0.00000 18 2PX 0.00000 -0.30987 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.30987 0.00000 0.21975 20 2PZ 0.00000 0.00000 0.00000 0.15273 0.00000 21 3S 0.00000 0.00000 0.00000 -1.40219 0.00000 22 3PX 0.00000 -0.34849 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.34849 0.00000 0.10886 24 3PZ 0.00000 0.00000 0.00000 -1.24566 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.49205 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.49205 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.20892 0.00000 28 4XY -0.72124 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.12607 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.12607 0.00000 1.11827 31 3 H 1S 0.00000 0.00000 0.00000 -0.21292 0.00000 32 2S 0.00000 0.00000 0.00000 -0.07344 0.00000 33 3PX 0.00000 0.78652 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.78652 0.00000 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0.00000 33 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 35 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.20571 32 2S 0.08262 0.10102 33 3PX 0.00000 0.00000 0.00021 34 3PY 0.00000 0.00000 0.00000 0.00021 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 N 1S 1.99291 2 2S 0.85338 3 2PX 0.64972 4 2PY 0.64972 5 2PZ 0.96222 6 3S 1.08911 7 3PX 0.38798 8 3PY 0.38798 9 3PZ 0.41423 10 4XX -0.01895 11 4YY -0.01895 12 4ZZ -0.00935 13 4XY 0.00000 14 4XZ 0.01409 15 4YZ 0.01409 16 2 C 1S 1.99189 17 2S 0.73493 18 2PX 0.58908 19 2PY 0.58908 20 2PZ 0.81847 21 3S 0.38851 22 3PX 0.34667 23 3PY 0.34667 24 3PZ 0.05287 25 4XX -0.02608 26 4YY -0.02608 27 4ZZ 0.01426 28 4XY 0.00000 29 4XZ 0.00989 30 4YZ 0.00989 31 3 H 1S 0.50769 32 2S 0.26963 33 3PX 0.00257 34 3PY 0.00257 35 3PZ 0.00932 Condensed to atoms (all electrons): 1 2 3 1 N 6.544795 0.857994 -0.034611 2 C 0.857994 4.628770 0.353270 3 H -0.034611 0.353270 0.473130 Mulliken charges: 1 1 N -0.368177 2 C 0.159967 3 H 0.208210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.368177 2 C 0.368177 Electronic spatial extent (au): = 48.6051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8943 Tot= 2.8943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3499 YY= -11.3499 ZZ= -9.5749 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5916 YY= -0.5916 ZZ= 1.1833 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8402 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1431 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1431 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2205 YYYY= -10.2205 ZZZZ= -34.6916 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4068 XXZZ= -8.5852 YYZZ= -8.5852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.402226554925D+01 E-N=-2.656789129153D+02 KE= 9.259165311261D+01 Symmetry A1 KE= 8.693230403500D+01 Symmetry A2 KE= 2.361695870575D-51 Symmetry B1 KE= 2.829674538806D+00 Symmetry B2 KE= 2.829674538806D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.357638 21.962626 2 O -10.243529 15.872840 3 O -0.923659 2.320444 4 O -0.606402 1.299311 5 O -0.379603 2.010931 6 O -0.361588 1.414837 7 O -0.361588 1.414837 8 V 0.023228 1.590917 9 V 0.023228 1.590917 10 V 0.082650 1.147259 11 V 0.277349 1.184165 12 V 0.519017 1.970337 13 V 0.519017 1.970337 14 V 0.633284 1.845323 15 V 0.694483 1.934259 16 V 0.771460 2.707517 17 V 0.771460 2.707517 18 V 0.804124 2.332927 19 V 1.093003 3.686301 20 V 1.443598 2.677661 21 V 1.443598 2.677661 22 V 1.444756 2.525867 23 V 1.503350 2.602968 24 V 1.503350 2.602968 25 V 1.955565 3.068963 26 V 1.955565 3.068963 27 V 2.115017 3.192244 28 V 2.115017 3.192244 29 V 2.399106 3.893243 30 V 2.851430 4.115252 31 V 2.851430 4.115252 32 V 2.873279 5.232528 33 V 3.530152 7.402736 34 V 3.861661 10.088780 35 V 4.714327 9.179879 Total kinetic energy from orbitals= 9.259165311261D+01 ******************************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: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99972 -14.09914 2 N 1 S Val( 2S) 1.60071 -0.59984 3 N 1 S Ryd( 3S) 0.00770 1.62028 4 N 1 S Ryd( 4S) 0.00001 3.83288 5 N 1 px Val( 2p) 1.07714 -0.16213 6 N 1 px Ryd( 3p) 0.00012 0.75079 7 N 1 py Val( 2p) 1.07714 -0.16213 8 N 1 py Ryd( 3p) 0.00012 0.75079 9 N 1 pz Val( 2p) 1.52794 -0.19420 10 N 1 pz Ryd( 3p) 0.00272 0.76623 11 N 1 dxy Ryd( 3d) 0.00000 1.72583 12 N 1 dxz Ryd( 3d) 0.00441 1.82230 13 N 1 dyz Ryd( 3d) 0.00441 1.82230 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.72583 15 N 1 dz2 Ryd( 3d) 0.00609 2.53543 16 C 2 S Cor( 1S) 1.99936 -10.11869 17 C 2 S Val( 2S) 0.98145 -0.22994 18 C 2 S Ryd( 3S) 0.00848 0.87502 19 C 2 S Ryd( 4S) 0.00006 3.61821 20 C 2 px Val( 2p) 0.91734 -0.12548 21 C 2 px Ryd( 3p) 0.00028 0.51944 22 C 2 py Val( 2p) 0.91734 -0.12548 23 C 2 py Ryd( 3p) 0.00028 0.51944 24 C 2 pz Val( 2p) 1.08677 0.04624 25 C 2 pz Ryd( 3p) 0.01245 0.71418 26 C 2 dxy Ryd( 3d) 0.00000 1.73309 27 C 2 dxz Ryd( 3d) 0.00063 2.40082 28 C 2 dyz Ryd( 3d) 0.00063 2.40082 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.73309 30 C 2 dz2 Ryd( 3d) 0.00073 3.52862 31 H 3 S Val( 1S) 0.76485 0.02263 32 H 3 S Ryd( 2S) 0.00043 0.50116 33 H 3 px Ryd( 2p) 0.00009 2.15643 34 H 3 py Ryd( 2p) 0.00009 2.15643 35 H 3 pz Ryd( 2p) 0.00055 3.07828 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.30822 1.99972 5.28292 0.02558 7.30822 C 2 0.07422 1.99936 3.90290 0.02353 5.92578 H 3 0.23400 0.00000 0.76485 0.00116 0.76600 ======================================================================= * Total * 0.00000 3.99907 9.95066 0.05026 14.00000 Natural Population -------------------------------------------------------- Core 3.99907 ( 99.9768% of 4) Valence 9.95066 ( 99.5066% of 10) Natural Minimal Basis 13.94974 ( 99.6410% of 14) Natural Rydberg Basis 0.05026 ( 0.3590% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 3.68)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.98)2p( 2.92)3S( 0.01)3p( 0.01) H 3 1S( 0.76) 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 13.97024 0.02976 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99907 ( 99.977% of 4) Valence Lewis 9.97116 ( 99.712% of 10) ================== ============================ Total Lewis 13.97024 ( 99.787% of 14) ----------------------------------------------------- Valence non-Lewis 0.01388 ( 0.099% of 14) Rydberg non-Lewis 0.01589 ( 0.113% of 14) ================== ============================ Total non-Lewis 0.02976 ( 0.213% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99991) BD ( 1) N 1 - C 2 ( 54.09%) 0.7354* N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0639 0.0000 0.0000 0.0000 ( 45.91%) 0.6776* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0262 0.0000 0.0000 0.0000 2. (1.99991) BD ( 2) N 1 - C 2 ( 54.09%) 0.7354* N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0103 0.0000 0.0000 0.0000 0.0000 -0.0639 0.0000 0.0000 ( 45.91%) 0.6776* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0174 0.0000 0.0000 0.0000 0.0000 0.0262 0.0000 0.0000 3. (1.99854) BD ( 3) N 1 - C 2 ( 58.17%) 0.7627* N 1 s( 46.26%)p 1.15( 53.34%)d 0.01( 0.40%) 0.0000 -0.6775 0.0600 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7301 0.0192 0.0000 0.0000 0.0000 0.0000 -0.0636 ( 41.83%) 0.6468* C 2 s( 46.91%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 -0.6823 0.0603 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.7254 -0.0665 0.0000 0.0000 0.0000 0.0000 -0.0151 4. (1.99437) BD ( 1) C 2 - H 3 ( 61.96%) 0.7871* C 2 s( 53.27%)p 0.88( 46.69%)d 0.00( 0.04%) 0.0002 -0.7288 -0.0395 0.0023 0.0000 0.0000 0.0000 0.0000 0.6833 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0194 ( 38.04%) 0.6168* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0246 5. (1.99972) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 7. (1.97844) LP ( 1) N 1 s( 54.00%)p 0.85( 45.93%)d 0.00( 0.07%) -0.0005 0.7342 0.0310 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6772 -0.0277 0.0000 0.0000 0.0000 0.0000 -0.0263 8. (0.00279) RY*( 1) N 1 s( 70.29%)p 0.40( 28.18%)d 0.02( 1.53%) 0.0000 0.0357 0.8364 0.0454 0.0000 0.0000 0.0000 0.0000 -0.0602 0.5274 0.0000 0.0000 0.0000 0.0000 -0.1237 9. (0.00013) RY*( 2) N 1 s( 27.35%)p 1.86( 50.75%)d 0.80( 21.90%) 0.0000 -0.0256 0.5210 -0.0380 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.7123 0.0000 0.0000 0.0000 0.0000 0.4680 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.68%)p 0.00( 0.26%)d 0.00( 0.05%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 2.42%)p 8.92( 21.54%)d31.49( 76.04%) 18. (0.01225) RY*( 1) C 2 s( 28.46%)p 2.48( 70.61%)d 0.03( 0.93%) 0.0000 0.0475 0.5287 0.0534 0.0000 0.0000 0.0000 0.0000 0.0737 -0.8371 0.0000 0.0000 0.0000 0.0000 0.0964 19. (0.00001) RY*( 2) C 2 s( 71.28%)p 0.40( 28.72%)d 0.00( 0.00%) 20. (0.00002) RY*( 3) C 2 s( 2.50%)p 0.30( 0.74%)d38.69( 96.76%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 97.58%)p 0.00( 0.17%)d 0.02( 2.25%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00044) RY*( 1) H 3 s( 99.84%)p 0.00( 0.16%) -0.0012 0.9992 0.0000 0.0000 -0.0395 29. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00007) RY*( 4) H 3 s( 0.22%)p99.99( 99.78%) 32. (0.00000) BD*( 1) N 1 - C 2 ( 45.91%) 0.6776* N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) ( 54.09%) -0.7354* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 33. (0.00000) BD*( 2) N 1 - C 2 ( 45.91%) 0.6776* N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) ( 54.09%) -0.7354* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 34. (0.00312) BD*( 3) N 1 - C 2 ( 41.83%) 0.6468* N 1 s( 46.26%)p 1.15( 53.34%)d 0.01( 0.40%) 0.0000 0.6775 -0.0600 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7301 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0636 ( 58.17%) -0.7627* C 2 s( 46.91%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6823 -0.0603 0.0042 0.0000 0.0000 0.0000 0.0000 0.7254 0.0665 0.0000 0.0000 0.0000 0.0000 0.0151 35. (0.01076) BD*( 1) C 2 - H 3 ( 38.04%) 0.6168* C 2 s( 53.27%)p 0.88( 46.69%)d 0.00( 0.04%) -0.0002 0.7288 0.0395 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.6833 0.0082 0.0000 0.0000 0.0000 0.0000 0.0194 ( 61.96%) -0.7871* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0246 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) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 1 -- -- 0.0 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. BD ( 3) N 1 - C 2 / 18. RY*( 1) C 2 0.88 1.86 0.036 3. BD ( 3) N 1 - C 2 / 35. BD*( 1) C 2 - H 3 2.49 1.50 0.055 4. BD ( 1) C 2 - H 3 / 8. RY*( 1) N 1 3.21 2.10 0.073 4. BD ( 1) C 2 - H 3 / 34. BD*( 3) N 1 - C 2 2.62 1.59 0.058 5. CR ( 1) N 1 / 18. RY*( 1) C 2 5.17 14.89 0.248 5. CR ( 1) N 1 / 35. BD*( 1) C 2 - H 3 2.93 14.53 0.185 6. CR ( 1) C 2 / 8. RY*( 1) N 1 1.65 11.56 0.123 6. CR ( 1) C 2 / 9. RY*( 2) N 1 0.66 11.47 0.078 6. CR ( 1) C 2 / 28. RY*( 1) H 3 0.75 10.61 0.080 6. CR ( 1) C 2 / 34. BD*( 3) N 1 - C 2 1.23 11.05 0.104 6. CR ( 1) C 2 / 35. BD*( 1) C 2 - H 3 0.73 10.55 0.079 7. LP ( 1) N 1 / 18. RY*( 1) C 2 13.87 1.32 0.121 7. LP ( 1) N 1 / 22. RY*( 5) C 2 0.95 3.92 0.055 7. LP ( 1) N 1 / 28. RY*( 1) H 3 0.59 1.03 0.022 7. LP ( 1) N 1 / 35. BD*( 1) C 2 - H 3 8.74 0.96 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) N 1 - C 2 1.99991 -0.36148 2. BD ( 2) N 1 - C 2 1.99991 -0.36148 3. BD ( 3) N 1 - C 2 1.99854 -1.07372 35(g),18(g) 4. BD ( 1) C 2 - H 3 1.99437 -0.65309 8(v),34(g) 5. CR ( 1) N 1 1.99972 -14.10050 18(v),35(v) 6. CR ( 1) C 2 1.99936 -10.11894 8(v),34(g),28(v),35(g),9(v) 7. LP ( 1) N 1 1.97844 -0.53578 18(v),35(v),22(v),28(r) 8. RY*( 1) N 1 0.00279 1.44313 9. RY*( 2) N 1 0.00013 1.35077 10. RY*( 3) N 1 0.00000 0.74931 11. RY*( 4) N 1 0.00000 0.74931 12. RY*( 5) N 1 0.00000 3.83565 13. RY*( 6) N 1 0.00000 1.72583 14. RY*( 7) N 1 0.00000 1.82283 15. RY*( 8) N 1 0.00000 1.82283 16. RY*( 9) N 1 0.00000 1.72583 17. RY*( 10) N 1 0.00000 2.10804 18. RY*( 1) C 2 0.01225 0.78682 19. RY*( 2) C 2 0.00001 0.85164 20. RY*( 3) C 2 0.00002 3.68357 21. RY*( 4) C 2 0.00000 0.52258 22. RY*( 5) C 2 0.00000 3.38610 23. RY*( 6) C 2 0.00000 1.73309 24. RY*( 7) C 2 0.00000 2.39723 25. RY*( 8) C 2 0.00000 2.39723 26. RY*( 9) C 2 0.00000 1.73309 27. RY*( 10) C 2 0.00000 0.52258 28. RY*( 1) H 3 0.00044 0.49467 29. RY*( 2) H 3 0.00009 2.15643 30. RY*( 3) H 3 0.00009 2.15643 31. RY*( 4) H 3 0.00007 3.07692 32. BD*( 1) N 1 - C 2 0.00000 0.07526 33. BD*( 2) N 1 - C 2 0.00000 0.07526 34. BD*( 3) N 1 - C 2 0.00312 0.93337 35. BD*( 1) C 2 - H 3 0.01076 0.42868 ------------------------------- Total Lewis 13.97024 ( 99.7874%) Valence non-Lewis 0.01388 ( 0.0991%) Rydberg non-Lewis 0.01589 ( 0.1135%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 7 0.000000000 0.000000000 0.026984526 2 6 0.000000000 0.000000000 -0.027957737 3 1 0.000000000 0.000000000 0.000973211 ------------------------------------------------------------------- Cartesian Forces: Max 0.027957737 RMS 0.012956109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026984526 RMS 0.013501035 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 R2 A1 A2 R1 1.36980 R2 0.00000 0.37230 A1 0.00000 0.00000 0.00499 A2 0.00000 0.00000 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.00499 0.00499 0.37230 1.36980 RFO step: Lambda=-5.33918796D-04 EMin= 4.99391718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00756291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.53D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16676 0.02698 0.00000 0.01969 0.01969 2.18645 R2 2.02201 -0.00097 0.00000 -0.00261 -0.00261 2.01940 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026985 0.000450 NO RMS Force 0.013501 0.000300 NO Maximum Displacement 0.012258 0.001800 NO RMS Displacement 0.007563 0.001200 NO Predicted change in Energy=-2.670648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656215 2 6 0 0.000000 0.000000 -0.500805 3 1 0 0.000000 0.000000 -1.569424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.157021 0.000000 3 H 2.225639 1.068619 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.654840 2 6 0 0.000000 0.000000 -0.502180 3 1 0 0.000000 0.000000 -1.570799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2247356 44.2247356 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8447367332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 5.99D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mt4618\IMM2-1styearlab\MTK_HCN_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) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. 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) = -93.4245813214 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0096 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 7 0.000000000 0.000000000 0.000369932 2 6 0.000000000 0.000000000 -0.000019127 3 1 0.000000000 0.000000000 -0.000350805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369932 RMS 0.000170059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000369932 RMS 0.000254908 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-04 DEPred=-2.67D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9593D-02 Trust test= 1.00D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.34920 R2 -0.01768 0.37385 A1 0.00000 0.00000 0.00499 A2 0.00000 0.00000 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00499 0.37353 1.34952 RFO step: Lambda=-3.61295355D-07 EMin= 4.99391718D-03 Quartic linear search produced a step of 0.01249. Iteration 1 RMS(Cart)= 0.00045932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.18645 0.00037 0.00025 0.00005 0.00029 2.18675 R2 2.01940 0.00035 -0.00003 0.00098 0.00095 2.02035 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000255 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.199408D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.157 -DE/DX = 0.0004 ! ! R2 R(2,3) 1.0686 -DE/DX = 0.0004 ! ! A1 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656215 2 6 0 0.000000 0.000000 -0.500805 3 1 0 0.000000 0.000000 -1.569424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.157021 0.000000 3 H 2.225639 1.068619 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.654840 2 6 0 0.000000 0.000000 -0.502180 3 1 0 0.000000 0.000000 -1.570799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2247356 44.2247356 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36050 -10.24608 -0.91995 -0.60777 -0.38064 Alpha occ. eigenvalues -- -0.35939 -0.35939 Alpha virt. eigenvalues -- 0.01929 0.01929 0.08226 0.27780 0.51982 Alpha virt. eigenvalues -- 0.51982 0.63380 0.69003 0.76995 0.76995 Alpha virt. eigenvalues -- 0.80175 1.08014 1.43729 1.43729 1.43882 Alpha virt. eigenvalues -- 1.50632 1.50632 1.94937 1.94937 2.10977 Alpha virt. eigenvalues -- 2.10977 2.38807 2.84279 2.84279 2.85911 Alpha virt. eigenvalues -- 3.52300 3.84898 4.69565 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36050 -10.24608 -0.91995 -0.60777 -0.38064 1 1 N 1S 0.99282 -0.00063 -0.18400 -0.07028 -0.11675 2 2S 0.03471 -0.00019 0.37026 0.15261 0.24631 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 -0.00242 0.00048 -0.20375 -0.01099 0.51158 6 3S 0.00559 -0.00430 0.40027 0.15377 0.45619 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 -0.00090 0.00225 -0.07653 0.01248 0.26817 10 4XX -0.00832 0.00005 -0.01752 -0.00458 0.00387 11 4YY -0.00832 0.00005 -0.01752 -0.00458 0.00387 12 4ZZ -0.00683 -0.00021 0.01124 -0.00409 -0.04869 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 0.99250 -0.15290 0.12825 0.06926 17 2S 0.00019 0.04926 0.28859 -0.26465 -0.15233 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 -0.00066 -0.00009 0.21038 0.34702 -0.24292 21 3S -0.00194 -0.00420 0.08850 -0.25429 -0.09966 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 -0.00146 0.00440 -0.08973 0.09055 0.01993 25 4XX 0.00009 -0.01057 -0.01902 0.00871 0.00341 26 4YY 0.00009 -0.01057 -0.01902 0.00871 0.00341 27 4ZZ -0.00212 -0.00771 0.01169 -0.00658 0.02664 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00060 -0.00116 0.03383 -0.30819 0.08267 32 2S -0.00039 0.00349 -0.04597 -0.17182 0.13642 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00061 -0.00084 0.00628 -0.01723 -0.00476 6 7 8 9 10 O O V V V Eigenvalues -- -0.35939 -0.35939 0.01929 0.01929 0.08226 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03136 2 2S 0.00000 0.00000 0.00000 0.00000 0.12883 3 2PX 0.45830 0.00000 0.00000 -0.46850 0.00000 4 2PY 0.00000 0.45830 -0.46850 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18084 6 3S 0.00000 0.00000 0.00000 0.00000 -0.08989 7 3PX 0.25258 0.00000 0.00000 -0.59420 0.00000 8 3PY 0.00000 0.25258 -0.59420 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12283 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00565 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00565 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01321 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03366 0.00000 0.00000 -0.00373 0.00000 15 4YZ 0.00000 -0.03366 -0.00373 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.12032 17 2S 0.00000 0.00000 0.00000 0.00000 -0.16287 18 2PX 0.41504 0.00000 0.00000 0.43769 0.00000 19 2PY 0.00000 0.41504 0.43769 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.27008 21 3S 0.00000 0.00000 0.00000 0.00000 -1.60670 22 3PX 0.23606 0.00000 0.00000 0.65642 0.00000 23 3PY 0.00000 0.23606 0.65642 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.75706 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00281 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00281 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03812 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02340 0.00000 0.00000 -0.03944 0.00000 30 4YZ 0.00000 0.02340 -0.03944 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.17754 32 2S 0.00000 0.00000 0.00000 0.00000 1.94909 33 3PX 0.01039 0.00000 0.00000 0.02767 0.00000 34 3PY 0.00000 0.01039 0.02767 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01514 11 12 13 14 15 V V V V V Eigenvalues -- 0.27780 0.51982 0.51982 0.63380 0.69003 1 1 N 1S -0.12351 0.00000 0.00000 0.05654 -0.03195 2 2S 0.11501 0.00000 0.00000 -0.26471 -0.17725 3 2PX 0.00000 -0.15639 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.15639 0.00000 0.00000 5 2PZ -0.08845 0.00000 0.00000 -0.55074 -0.14564 6 3S 4.22218 0.00000 0.00000 -1.58121 -0.80139 7 3PX 0.00000 0.01180 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.01180 0.00000 0.00000 9 3PZ -1.75595 0.00000 0.00000 1.88650 -0.30128 10 4XX -0.05623 0.00000 0.00000 -0.04893 0.01944 11 4YY -0.05623 0.00000 0.00000 -0.04893 0.01944 12 4ZZ 0.01837 0.00000 0.00000 -0.12620 -0.21892 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.07983 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.07983 0.00000 0.00000 16 2 C 1S 0.01774 0.00000 0.00000 0.04119 0.04902 17 2S 0.25462 0.00000 0.00000 0.58854 -0.28395 18 2PX 0.00000 -0.99836 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.99836 0.00000 0.00000 20 2PZ -0.15261 0.00000 0.00000 0.19403 -0.76262 21 3S -2.79632 0.00000 0.00000 1.09302 -0.38976 22 3PX 0.00000 1.11837 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 1.11837 0.00000 0.00000 24 3PZ -3.66197 0.00000 0.00000 1.35714 2.39915 25 4XX 0.00239 0.00000 0.00000 -0.02022 -0.05721 26 4YY 0.00239 0.00000 0.00000 -0.02022 -0.05721 27 4ZZ 0.05356 0.00000 0.00000 0.24752 0.14869 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02734 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02734 0.00000 0.00000 31 3 H 1S 0.31449 0.00000 0.00000 0.40770 0.49136 32 2S -2.18630 0.00000 0.00000 0.19816 1.16005 33 3PX 0.00000 -0.00207 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 -0.00207 0.00000 0.00000 35 3PZ -0.00285 0.00000 0.00000 -0.05105 0.00659 16 17 18 19 20 V V V V V Eigenvalues -- 0.76995 0.76995 0.80175 1.08014 1.43729 1 1 N 1S 0.00000 0.00000 0.03533 -0.05172 0.00000 2 2S 0.00000 0.00000 0.03154 0.27754 0.00000 3 2PX 0.00000 -0.95313 0.00000 0.00000 0.00000 4 2PY -0.95313 0.00000 0.00000 0.00000 -0.19558 5 2PZ 0.00000 0.00000 0.26143 -0.73234 0.00000 6 3S 0.00000 0.00000 -1.11658 1.13179 0.00000 7 3PX 0.00000 1.34662 0.00000 0.00000 0.00000 8 3PY 1.34662 0.00000 0.00000 0.00000 -0.12612 9 3PZ 0.00000 0.00000 0.10684 -0.01131 0.00000 10 4XX 0.00000 0.00000 -0.00461 0.05660 0.00000 11 4YY 0.00000 0.00000 -0.00461 0.05660 0.00000 12 4ZZ 0.00000 0.00000 0.12613 -0.14644 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00875 0.00000 0.00000 0.00000 15 4YZ 0.00875 0.00000 0.00000 0.00000 -0.42625 16 2 C 1S 0.00000 0.00000 -0.04331 0.02925 0.00000 17 2S 0.00000 0.00000 1.49834 -0.12973 0.00000 18 2PX 0.00000 0.27373 0.00000 0.00000 0.00000 19 2PY 0.27373 0.00000 0.00000 0.00000 -0.16594 20 2PZ 0.00000 0.00000 -0.36018 -0.67059 0.00000 21 3S 0.00000 0.00000 -2.38131 -0.51770 0.00000 22 3PX 0.00000 -0.73049 0.00000 0.00000 0.00000 23 3PY -0.73049 0.00000 0.00000 0.00000 0.25089 24 3PZ 0.00000 0.00000 2.25311 -1.06421 0.00000 25 4XX 0.00000 0.00000 0.13686 -0.04258 0.00000 26 4YY 0.00000 0.00000 0.13686 -0.04258 0.00000 27 4ZZ 0.00000 0.00000 -0.08660 -0.00355 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.07066 0.00000 0.00000 0.00000 30 4YZ -0.07066 0.00000 0.00000 0.00000 0.60850 31 3 H 1S 0.00000 0.00000 -0.28874 -1.02113 0.00000 32 2S 0.00000 0.00000 2.51432 0.14061 0.00000 33 3PX 0.00000 -0.03119 0.00000 0.00000 0.00000 34 3PY -0.03119 0.00000 0.00000 0.00000 -0.35780 35 3PZ 0.00000 0.00000 0.10345 0.13118 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.43729 1.43882 1.50632 1.50632 1.94937 1 1 N 1S 0.00000 -0.09260 0.00000 0.00000 0.00000 2 2S 0.00000 -1.89680 0.00000 0.00000 0.00000 3 2PX -0.19558 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.02221 0.00000 0.00000 0.00000 6 3S 0.00000 9.22106 0.00000 0.00000 0.00000 7 3PX -0.12612 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -3.13929 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.17672 0.52347 0.00000 0.70194 11 4YY 0.00000 -0.17672 -0.52347 0.00000 -0.70194 12 4ZZ 0.00000 -0.28255 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.60445 0.00000 14 4XZ -0.42625 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.03421 0.00000 0.00000 0.00000 17 2S 0.00000 -0.10693 0.00000 0.00000 0.00000 18 2PX -0.16594 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.15947 0.00000 0.00000 0.00000 21 3S 0.00000 -4.92149 0.00000 0.00000 0.00000 22 3PX 0.25089 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -5.68684 0.00000 0.00000 0.00000 25 4XX 0.00000 0.15935 0.61689 0.00000 -0.62144 26 4YY 0.00000 0.15935 -0.61689 0.00000 0.62144 27 4ZZ 0.00000 -0.29301 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.71232 0.00000 29 4XZ 0.60850 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.28224 0.00000 0.00000 0.00000 32 2S 0.00000 -2.06694 0.00000 0.00000 0.00000 33 3PX -0.35780 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.00752 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.94937 2.10977 2.10977 2.38807 2.84279 1 1 N 1S 0.00000 0.00000 0.00000 -0.03428 0.00000 2 2S 0.00000 0.00000 0.00000 -0.95318 0.00000 3 2PX 0.00000 0.00000 -0.06065 0.00000 -0.21597 4 2PY 0.00000 -0.06065 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.32360 0.00000 6 3S 0.00000 0.00000 0.00000 2.68986 0.00000 7 3PX 0.00000 0.00000 0.37065 0.00000 -0.26517 8 3PY 0.00000 0.37065 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.36424 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.28950 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.28950 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.53093 0.00000 13 4XY 0.81053 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.75847 0.00000 0.85290 15 4YZ 0.00000 -0.75847 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.11683 0.00000 17 2S 0.00000 0.00000 0.00000 -0.27180 0.00000 18 2PX 0.00000 0.00000 -0.30204 0.00000 0.20471 19 2PY 0.00000 -0.30204 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.14500 0.00000 21 3S 0.00000 0.00000 0.00000 -1.32566 0.00000 22 3PX 0.00000 0.00000 -0.34800 0.00000 0.10531 23 3PY 0.00000 -0.34800 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -1.21067 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.49712 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.49712 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.21661 0.00000 28 4XY -0.71757 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.12980 0.00000 1.10782 30 4YZ 0.00000 -0.12980 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 -0.22262 0.00000 32 2S 0.00000 0.00000 0.00000 -0.06956 0.00000 33 3PX 0.00000 0.00000 0.78443 0.00000 0.66186 34 3PY 0.00000 0.78443 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.68670 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 2.84279 2.85911 3.52300 3.84898 4.69565 1 1 N 1S 0.00000 -0.06184 -0.04474 -0.53749 -0.05482 2 2S 0.00000 -0.29846 -0.35890 0.61811 -0.70984 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.21597 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.64301 0.46496 0.32017 1.00084 6 3S 0.00000 3.83060 0.64509 7.04558 -0.15035 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.26517 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.91769 -0.14564 -2.06640 0.30309 10 4XX 0.00000 -0.63674 0.02972 -1.67115 0.08607 11 4YY 0.00000 -0.63674 0.02972 -1.67115 0.08607 12 4ZZ 0.00000 1.38884 -0.49485 -1.58384 -0.69891 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 0.85290 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.08959 -0.29200 0.00472 0.36697 17 2S 0.00000 -1.07333 2.38564 0.01439 -2.03156 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.20471 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -1.42205 -0.08505 0.35427 0.12345 21 3S 0.00000 -1.99816 0.87415 -3.32302 -0.16651 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.10531 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -1.83383 -0.83827 -3.24756 0.07943 25 4XX 0.00000 0.18416 -1.50071 0.01173 0.95109 26 4YY 0.00000 0.18416 -1.50071 0.01173 0.95109 27 4ZZ 0.00000 -0.55286 0.15027 0.17909 3.34882 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 1.10782 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.11174 -0.68602 -0.18246 -1.11658 32 2S 0.00000 -0.77638 -0.86073 -1.07216 0.05993 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.66186 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.41869 -0.94695 0.04601 -1.09835 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07622 2 2S -0.14631 0.44451 3 2PX 0.00000 0.00000 0.42007 4 2PY 0.00000 0.00000 0.00000 0.42007 5 2PZ -0.04775 0.09761 0.00000 0.00000 0.60671 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3PY 0.00000 0.00000 0.00000 0.00140 0.00000 35 3PZ -0.00045 0.00428 0.00000 0.00000 0.00258 21 22 23 24 25 21 3S 0.16489 22 3PX 0.00000 0.11145 23 3PY 0.00000 0.00000 0.11145 24 3PZ 0.00000 0.00000 0.00000 0.03334 25 4XX -0.00528 0.00000 0.00000 0.00000 0.00112 26 4YY -0.00528 0.00000 0.00000 0.00000 0.00037 27 4ZZ 0.00011 0.00000 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.05640 0.00000 0.00000 0.03026 -0.00076 32 2S 0.03716 0.00000 0.00000 0.01007 -0.00014 33 3PX 0.00000 0.00103 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00103 0.00000 0.00000 35 3PZ 0.00188 0.00000 0.00000 0.00018 -0.00007 26 27 28 29 30 26 4YY 0.00112 27 4ZZ -0.00007 0.00191 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00110 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 31 3 H 1S -0.00076 0.00438 0.00000 0.00000 0.00000 32 2S -0.00014 0.00368 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 35 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.20592 32 2S 0.08251 0.10051 33 3PX 0.00000 0.00000 0.00022 34 3PY 0.00000 0.00000 0.00000 0.00022 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 N 1S 1.99291 2 2S 0.85585 3 2PX 0.64805 4 2PY 0.64805 5 2PZ 0.95458 6 3S 1.09407 7 3PX 0.39080 8 3PY 0.39080 9 3PZ 0.41330 10 4XX -0.01898 11 4YY -0.01898 12 4ZZ -0.00956 13 4XY 0.00000 14 4XZ 0.01378 15 4YZ 0.01378 16 2 C 1S 1.99187 17 2S 0.73689 18 2PX 0.58564 19 2PY 0.58564 20 2PZ 0.81662 21 3S 0.39328 22 3PX 0.34954 23 3PY 0.34954 24 3PZ 0.05029 25 4XX -0.02607 26 4YY -0.02607 27 4ZZ 0.01406 28 4XY 0.00000 29 4XZ 0.00960 30 4YZ 0.00960 31 3 H 1S 0.50814 32 2S 0.26845 33 3PX 0.00260 34 3PY 0.00260 35 3PZ 0.00937 Condensed to atoms (all electrons): 1 2 3 1 N 6.558067 0.844456 -0.034095 2 C 0.844456 4.643310 0.352644 3 H -0.034095 0.352644 0.472612 Mulliken charges: 1 1 N -0.368429 2 C 0.159590 3 H 0.208839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.368429 2 C 0.368429 Electronic spatial extent (au): = 48.9732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8933 Tot= 2.8933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3828 YY= -11.3828 ZZ= -9.5679 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6050 YY= -0.6050 ZZ= 1.2099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8669 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1413 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1413 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2795 YYYY= -10.2795 ZZZZ= -35.0386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4265 XXZZ= -8.6670 YYZZ= -8.6670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.384473673321D+01 E-N=-2.652799360130D+02 KE= 9.254064206102D+01 Symmetry A1 KE= 8.689678914643D+01 Symmetry A2 KE=-3.688735705007D-52 Symmetry B1 KE= 2.821926457293D+00 Symmetry B2 KE= 2.821926457293D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360503 21.963340 2 O -10.246082 15.873819 3 O -0.919954 2.298741 4 O -0.607771 1.304615 5 O -0.380644 2.007879 6 O -0.359385 1.410963 7 O -0.359385 1.410963 8 V 0.019288 1.596077 9 V 0.019288 1.596077 10 V 0.082261 1.151560 11 V 0.277802 1.194001 12 V 0.519825 1.974244 13 V 0.519825 1.974244 14 V 0.633800 1.848784 15 V 0.690033 1.973200 16 V 0.769945 2.703874 17 V 0.769945 2.703874 18 V 0.801747 2.318354 19 V 1.080143 3.652343 20 V 1.437286 2.667368 21 V 1.437286 2.667368 22 V 1.438819 2.508544 23 V 1.506323 2.605362 24 V 1.506323 2.605362 25 V 1.949371 3.062920 26 V 1.949371 3.062920 27 V 2.109772 3.185237 28 V 2.109772 3.185237 29 V 2.388072 3.878564 30 V 2.842787 4.098515 31 V 2.842787 4.098515 32 V 2.859115 5.181369 33 V 3.523002 7.348043 34 V 3.848976 10.056157 35 V 4.695645 9.173041 Total kinetic energy from orbitals= 9.254064206102D+01 ******************************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: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99972 -14.10805 2 N 1 S Val( 2S) 1.60753 -0.60454 3 N 1 S Ryd( 3S) 0.00752 1.60656 4 N 1 S Ryd( 4S) 0.00001 3.81873 5 N 1 px Val( 2p) 1.07789 -0.16396 6 N 1 px Ryd( 3p) 0.00010 0.75043 7 N 1 py Val( 2p) 1.07789 -0.16396 8 N 1 py Ryd( 3p) 0.00010 0.75043 9 N 1 pz Val( 2p) 1.51979 -0.19374 10 N 1 pz Ryd( 3p) 0.00258 0.76390 11 N 1 dxy Ryd( 3d) 0.00000 1.72622 12 N 1 dxz Ryd( 3d) 0.00429 1.81784 13 N 1 dyz Ryd( 3d) 0.00429 1.81784 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.72622 15 N 1 dz2 Ryd( 3d) 0.00585 2.52542 16 C 2 S Cor( 1S) 1.99940 -10.12398 17 C 2 S Val( 2S) 0.98708 -0.23770 18 C 2 S Ryd( 3S) 0.00804 0.87993 19 C 2 S Ryd( 4S) 0.00006 3.62162 20 C 2 px Val( 2p) 0.91670 -0.12767 21 C 2 px Ryd( 3p) 0.00030 0.52023 22 C 2 py Val( 2p) 0.91670 -0.12767 23 C 2 py Ryd( 3p) 0.00030 0.52023 24 C 2 pz Val( 2p) 1.08390 0.04354 25 C 2 pz Ryd( 3p) 0.01230 0.71272 26 C 2 dxy Ryd( 3d) 0.00000 1.72947 27 C 2 dxz Ryd( 3d) 0.00062 2.38691 28 C 2 dyz Ryd( 3d) 0.00062 2.38691 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72947 30 C 2 dz2 Ryd( 3d) 0.00073 3.49925 31 H 3 S Val( 1S) 0.76450 0.02364 32 H 3 S Ryd( 2S) 0.00043 0.49875 33 H 3 px Ryd( 2p) 0.00009 2.15574 34 H 3 py Ryd( 2p) 0.00009 2.15574 35 H 3 pz Ryd( 2p) 0.00054 3.07841 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.30757 1.99972 5.28310 0.02475 7.30757 C 2 0.07323 1.99940 3.90439 0.02299 5.92677 H 3 0.23434 0.00000 0.76450 0.00115 0.76566 ======================================================================= * Total * 0.00000 3.99912 9.95199 0.04889 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95199 ( 99.5199% of 10) Natural Minimal Basis 13.95111 ( 99.6508% of 14) Natural Rydberg Basis 0.04889 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.68)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 3 1S( 0.76) 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 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.719% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01365 ( 0.097% of 14) Rydberg non-Lewis 0.01529 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99991) BD ( 1) N 1 - C 2 ( 54.12%) 0.7356* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 ( 45.88%) 0.6774* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 2. (1.99991) BD ( 2) N 1 - C 2 ( 54.12%) 0.7356* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 ( 45.88%) 0.6774* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 3. (1.99871) BD ( 3) N 1 - C 2 ( 58.07%) 0.7620* N 1 s( 45.34%)p 1.20( 54.26%)d 0.01( 0.39%) 0.0000 -0.6707 0.0595 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7364 0.0183 0.0000 0.0000 0.0000 0.0000 -0.0626 ( 41.93%) 0.6475* C 2 s( 46.91%)p 1.13( 53.07%)d 0.00( 0.02%) 0.0000 -0.6823 0.0593 0.0042 0.0000 0.0000 0.0000 0.0000 -0.7253 -0.0675 0.0000 0.0000 0.0000 0.0000 -0.0149 4. (1.99480) BD ( 1) C 2 - H 3 ( 61.99%) 0.7873* C 2 s( 53.26%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0390 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.01%) 0.6165* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 5. (1.99972) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99940) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 7. (1.97862) LP ( 1) N 1 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.06%) -0.0005 0.7404 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6705 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.00273) RY*( 1) N 1 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 9. (0.00013) RY*( 2) N 1 s( 27.13%)p 1.89( 51.18%)d 0.80( 21.70%) 0.0000 -0.0247 0.5189 -0.0369 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7153 0.0000 0.0000 0.0000 0.0000 0.4658 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 2.58%)p 8.13( 20.96%)d29.66( 76.46%) 18. (0.01172) RY*( 1) C 2 s( 27.33%)p 2.62( 71.68%)d 0.04( 0.99%) 0.0000 0.0474 0.5174 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8434 0.0000 0.0000 0.0000 0.0000 0.0997 19. (0.00003) RY*( 2) C 2 s( 9.73%)p 0.82( 7.98%)d 8.45( 82.28%) 20. (0.00001) RY*( 3) C 2 s( 66.14%)p 0.31( 20.36%)d 0.20( 13.50%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 96.63%)p 0.00( 0.21%)d 0.03( 3.16%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00043) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 29. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00006) RY*( 4) H 3 s( 0.21%)p99.99( 99.79%) 32. (0.00000) BD*( 1) N 1 - C 2 ( 45.88%) 0.6774* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 54.12%) -0.7356* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 33. (0.00000) BD*( 2) N 1 - C 2 ( 45.88%) 0.6774* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 54.12%) -0.7356* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 34. (0.00273) BD*( 3) N 1 - C 2 ( 41.93%) 0.6475* N 1 s( 45.34%)p 1.20( 54.26%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7364 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 ( 58.07%) -0.7620* C 2 s( 46.91%)p 1.13( 53.07%)d 0.00( 0.02%) 0.0000 0.6823 -0.0593 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 35. (0.01092) BD*( 1) C 2 - H 3 ( 38.01%) 0.6165* C 2 s( 53.26%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0390 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0072 0.0000 0.0000 0.0000 0.0000 0.0195 ( 61.99%) -0.7873* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 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) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 1 -- -- 0.0 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. BD ( 3) N 1 - C 2 / 18. RY*( 1) C 2 0.84 1.85 0.035 3. BD ( 3) N 1 - C 2 / 35. BD*( 1) C 2 - H 3 2.34 1.49 0.053 4. BD ( 1) C 2 - H 3 / 8. RY*( 1) N 1 3.17 2.09 0.073 4. BD ( 1) C 2 - H 3 / 34. BD*( 3) N 1 - C 2 2.21 1.56 0.052 5. CR ( 1) N 1 / 18. RY*( 1) C 2 5.01 14.90 0.245 5. CR ( 1) N 1 / 35. BD*( 1) C 2 - H 3 2.90 14.54 0.184 6. CR ( 1) C 2 / 8. RY*( 1) N 1 1.58 11.56 0.121 6. CR ( 1) C 2 / 9. RY*( 2) N 1 0.65 11.46 0.077 6. CR ( 1) C 2 / 28. RY*( 1) H 3 0.76 10.62 0.080 6. CR ( 1) C 2 / 34. BD*( 3) N 1 - C 2 1.06 11.03 0.097 6. CR ( 1) C 2 / 35. BD*( 1) C 2 - H 3 0.64 10.56 0.074 7. LP ( 1) N 1 / 18. RY*( 1) C 2 13.39 1.33 0.119 7. LP ( 1) N 1 / 22. RY*( 5) C 2 0.88 3.90 0.053 7. LP ( 1) N 1 / 28. RY*( 1) H 3 0.59 1.03 0.022 7. LP ( 1) N 1 / 35. BD*( 1) C 2 - H 3 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) N 1 - C 2 1.99991 -0.35927 2. BD ( 2) N 1 - C 2 1.99991 -0.35927 3. BD ( 3) N 1 - C 2 1.99871 -1.06002 35(g),18(g) 4. BD ( 1) C 2 - H 3 1.99480 -0.65439 8(v),34(g) 5. CR ( 1) N 1 1.99972 -14.10938 18(v),35(v) 6. CR ( 1) C 2 1.99940 -10.12422 8(v),34(g),28(v),9(v),35(g) 7. LP ( 1) N 1 1.97862 -0.53914 18(v),35(v),22(v),28(r) 8. RY*( 1) N 1 0.00273 1.43353 9. RY*( 2) N 1 0.00013 1.33879 10. RY*( 3) N 1 0.00000 0.74906 11. RY*( 4) N 1 0.00000 0.74906 12. RY*( 5) N 1 0.00000 3.82206 13. RY*( 6) N 1 0.00000 1.72622 14. RY*( 7) N 1 0.00000 1.81835 15. RY*( 8) N 1 0.00000 1.81835 16. RY*( 9) N 1 0.00000 1.72622 17. RY*( 10) N 1 0.00000 2.10347 18. RY*( 1) C 2 0.01172 0.79206 19. RY*( 2) C 2 0.00003 3.43066 20. RY*( 3) C 2 0.00001 1.09875 21. RY*( 4) C 2 0.00000 0.52344 22. RY*( 5) C 2 0.00000 3.36541 23. RY*( 6) C 2 0.00000 1.72947 24. RY*( 7) C 2 0.00000 2.38339 25. RY*( 8) C 2 0.00000 2.38339 26. RY*( 9) C 2 0.00000 1.72947 27. RY*( 10) C 2 0.00000 0.52344 28. RY*( 1) H 3 0.00043 0.49231 29. RY*( 2) H 3 0.00009 2.15574 30. RY*( 3) H 3 0.00009 2.15574 31. RY*( 4) H 3 0.00006 3.07699 32. BD*( 1) N 1 - C 2 0.00000 0.06880 33. BD*( 2) N 1 - C 2 0.00000 0.06880 34. BD*( 3) N 1 - C 2 0.00273 0.90574 35. BD*( 1) C 2 - H 3 0.01092 0.43184 ------------------------------- Total Lewis 13.97107 ( 99.7933%) Valence non-Lewis 0.01365 ( 0.0975%) Rydberg non-Lewis 0.01529 ( 0.1092%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|6-31G(d,p)|C1H1N1|MT461 8|21-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|N,0.,0.,0.65 62151611|C,0.,0.,-0.5008053812|H,0.,0.,-1.5694240698||Version=EM64W-G0 9RevD.01|State=1-SG|HF=-93.4245813|RMSD=1.596e-009|RMSF=1.701e-004|Dip ole=0.,0.,-1.1383291|Quadrupole=-0.4497711,-0.4497711,0.8995422,0.,0., 0.|PG=C*V [C*(H1C1N1)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 16:17:57 2019. 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: "\\icnas3.cc.ic.ac.uk\mt4618\IMM2-1styearlab\MTK_HCN_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.6562151611 C,0,0.,0.,-0.5008053812 H,0,0.,0.,-1.5694240698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.157 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0686 calculate D2E/DX2 analytically ! ! A1 L(1,2,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-2,-2) 180.0 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 7 0 0.000000 0.000000 0.656215 2 6 0 0.000000 0.000000 -0.500805 3 1 0 0.000000 0.000000 -1.569424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.157021 0.000000 3 H 2.225639 1.068619 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.654840 2 6 0 0.000000 0.000000 -0.502180 3 1 0 0.000000 0.000000 -1.570799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2247356 44.2247356 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8447367332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 5.99D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mt4618\IMM2-1styearlab\MTK_HCN_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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. 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) = -93.4245813214 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 35 NOA= 7 NOB= 7 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1062059. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.63D-15 8.33D-09 XBig12= 2.29D+01 3.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.63D-15 8.33D-09 XBig12= 1.26D+01 1.69D+00. 9 vectors produced by pass 2 Test12= 1.63D-15 8.33D-09 XBig12= 1.57D-01 1.88D-01. 9 vectors produced by pass 3 Test12= 1.63D-15 8.33D-09 XBig12= 1.53D-04 5.03D-03. 9 vectors produced by pass 4 Test12= 1.63D-15 8.33D-09 XBig12= 9.10D-08 1.13D-04. 5 vectors produced by pass 5 Test12= 1.63D-15 8.33D-09 XBig12= 3.08D-11 2.37D-06. 1 vectors produced by pass 6 Test12= 1.63D-15 8.33D-09 XBig12= 2.37D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 11.84 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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36050 -10.24608 -0.91995 -0.60777 -0.38064 Alpha occ. eigenvalues -- -0.35939 -0.35939 Alpha virt. eigenvalues -- 0.01929 0.01929 0.08226 0.27780 0.51982 Alpha virt. eigenvalues -- 0.51982 0.63380 0.69003 0.76995 0.76995 Alpha virt. eigenvalues -- 0.80175 1.08014 1.43729 1.43729 1.43882 Alpha virt. eigenvalues -- 1.50632 1.50632 1.94937 1.94937 2.10977 Alpha virt. eigenvalues -- 2.10977 2.38807 2.84279 2.84279 2.85911 Alpha virt. eigenvalues -- 3.52300 3.84898 4.69565 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36050 -10.24608 -0.91995 -0.60777 -0.38064 1 1 N 1S 0.99282 -0.00063 -0.18400 -0.07028 -0.11675 2 2S 0.03471 -0.00019 0.37026 0.15261 0.24631 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 -0.00242 0.00048 -0.20375 -0.01099 0.51158 6 3S 0.00559 -0.00430 0.40027 0.15377 0.45619 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 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3PZ 0.00000 0.00000 0.00000 0.00000 -0.01514 11 12 13 14 15 V V V V V Eigenvalues -- 0.27780 0.51982 0.51982 0.63380 0.69003 1 1 N 1S -0.12351 0.00000 0.00000 0.05654 -0.03195 2 2S 0.11501 0.00000 0.00000 -0.26471 -0.17725 3 2PX 0.00000 0.00000 -0.15639 0.00000 0.00000 4 2PY 0.00000 -0.15639 0.00000 0.00000 0.00000 5 2PZ -0.08845 0.00000 0.00000 -0.55074 -0.14564 6 3S 4.22218 0.00000 0.00000 -1.58121 -0.80139 7 3PX 0.00000 0.00000 0.01180 0.00000 0.00000 8 3PY 0.00000 0.01180 0.00000 0.00000 0.00000 9 3PZ -1.75595 0.00000 0.00000 1.88650 -0.30128 10 4XX -0.05623 0.00000 0.00000 -0.04893 0.01944 11 4YY -0.05623 0.00000 0.00000 -0.04893 0.01944 12 4ZZ 0.01837 0.00000 0.00000 -0.12620 -0.21892 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.07983 0.00000 0.00000 15 4YZ 0.00000 0.07983 0.00000 0.00000 0.00000 16 2 C 1S 0.01774 0.00000 0.00000 0.04119 0.04902 17 2S 0.25462 0.00000 0.00000 0.58854 -0.28395 18 2PX 0.00000 0.00000 -0.99836 0.00000 0.00000 19 2PY 0.00000 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2.25311 -1.06421 0.00000 25 4XX 0.00000 0.00000 0.13686 -0.04258 0.00000 26 4YY 0.00000 0.00000 0.13686 -0.04258 0.00000 27 4ZZ 0.00000 0.00000 -0.08660 -0.00355 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.07066 0.00000 0.00000 0.00000 0.60850 30 4YZ 0.00000 -0.07066 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 -0.28874 -1.02113 0.00000 32 2S 0.00000 0.00000 2.51432 0.14061 0.00000 33 3PX -0.03119 0.00000 0.00000 0.00000 -0.35780 34 3PY 0.00000 -0.03119 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.10345 0.13118 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.43729 1.43882 1.50632 1.50632 1.94937 1 1 N 1S 0.00000 -0.09260 0.00000 0.00000 0.00000 2 2S 0.00000 -1.89680 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.19558 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.02221 0.00000 0.00000 0.00000 6 3S 0.00000 9.22106 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.12612 0.00000 0.00000 0.00000 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0.00000 0.00000 30 4YZ 0.60850 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.28224 0.00000 0.00000 0.00000 32 2S 0.00000 -2.06694 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY -0.35780 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.00752 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.94937 2.10977 2.10977 2.38807 2.84279 1 1 N 1S 0.00000 0.00000 0.00000 -0.03428 0.00000 2 2S 0.00000 0.00000 0.00000 -0.95318 0.00000 3 2PX 0.00000 0.00000 -0.06065 0.00000 0.00000 4 2PY 0.00000 -0.06065 0.00000 0.00000 -0.21597 5 2PZ 0.00000 0.00000 0.00000 0.32360 0.00000 6 3S 0.00000 0.00000 0.00000 2.68986 0.00000 7 3PX 0.00000 0.00000 0.37065 0.00000 0.00000 8 3PY 0.00000 0.37065 0.00000 0.00000 -0.26517 9 3PZ 0.00000 0.00000 0.00000 -1.36424 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.28950 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.28950 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.53093 0.00000 13 4XY 0.81053 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.75847 0.00000 0.00000 15 4YZ 0.00000 -0.75847 0.00000 0.00000 0.85290 16 2 C 1S 0.00000 0.00000 0.00000 -0.11683 0.00000 17 2S 0.00000 0.00000 0.00000 -0.27180 0.00000 18 2PX 0.00000 0.00000 -0.30204 0.00000 0.00000 19 2PY 0.00000 -0.30204 0.00000 0.00000 0.20471 20 2PZ 0.00000 0.00000 0.00000 0.14500 0.00000 21 3S 0.00000 0.00000 0.00000 -1.32566 0.00000 22 3PX 0.00000 0.00000 -0.34800 0.00000 0.00000 23 3PY 0.00000 -0.34800 0.00000 0.00000 0.10531 24 3PZ 0.00000 0.00000 0.00000 -1.21067 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.49712 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.49712 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.21661 0.00000 28 4XY -0.71757 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.12980 0.00000 0.00000 30 4YZ 0.00000 -0.12980 0.00000 0.00000 1.10782 31 3 H 1S 0.00000 0.00000 0.00000 -0.22262 0.00000 32 2S 0.00000 0.00000 0.00000 -0.06956 0.00000 33 3PX 0.00000 0.00000 0.78443 0.00000 0.00000 34 3PY 0.00000 0.78443 0.00000 0.00000 0.66186 35 3PZ 0.00000 0.00000 0.00000 0.68670 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 2.84279 2.85911 3.52300 3.84898 4.69565 1 1 N 1S 0.00000 -0.06184 -0.04474 -0.53749 -0.05482 2 2S 0.00000 -0.29846 -0.35890 0.61811 -0.70984 3 2PX -0.21597 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.64301 0.46496 0.32017 1.00084 6 3S 0.00000 3.83060 0.64509 7.04558 -0.15035 7 3PX -0.26517 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.91769 -0.14564 -2.06640 0.30309 10 4XX 0.00000 -0.63674 0.02972 -1.67115 0.08607 11 4YY 0.00000 -0.63674 0.02972 -1.67115 0.08607 12 4ZZ 0.00000 1.38884 -0.49485 -1.58384 -0.69891 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.85290 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.08959 -0.29200 0.00472 0.36697 17 2S 0.00000 -1.07333 2.38564 0.01439 -2.03156 18 2PX 0.20471 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -1.42205 -0.08505 0.35427 0.12345 21 3S 0.00000 -1.99816 0.87415 -3.32302 -0.16651 22 3PX 0.10531 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -1.83383 -0.83827 -3.24756 0.07943 25 4XX 0.00000 0.18416 -1.50071 0.01173 0.95109 26 4YY 0.00000 0.18416 -1.50071 0.01173 0.95109 27 4ZZ 0.00000 -0.55286 0.15027 0.17909 3.34882 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10782 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.11174 -0.68602 -0.18246 -1.11658 32 2S 0.00000 -0.77638 -0.86073 -1.07216 0.05993 33 3PX 0.66186 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.41869 -0.94695 0.04601 -1.09835 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07622 2 2S -0.14631 0.44451 3 2PX 0.00000 0.00000 0.42007 4 2PY 0.00000 0.00000 0.00000 0.42007 5 2PZ -0.04775 0.09761 0.00000 0.00000 0.60671 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0.00000 0.00011 0.00000 0.00000 35 3PZ -0.00018 0.00000 0.00000 0.00042 0.00000 11 12 13 14 15 11 4YY 0.00082 12 4ZZ -0.00021 0.00512 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00227 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 16 2 C 1S 0.00002 -0.00144 0.00000 0.00000 0.00000 17 2S -0.00141 0.01050 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00807 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00807 20 2PZ -0.00267 0.01187 0.00000 0.00000 0.00000 21 3S -0.00049 0.00572 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00279 24 3PZ 0.00120 -0.00193 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00020 0.00000 0.00000 0.00000 26 4YY 0.00009 -0.00020 0.00000 0.00000 0.00000 27 4ZZ -0.00003 -0.00110 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 31 3 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 32 2S 0.00025 -0.00146 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05938 17 2S -0.01740 0.35790 18 2PX 0.00000 0.00000 0.34452 19 2PY 0.00000 0.00000 0.00000 0.34452 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44738 21 3S -0.02108 0.17514 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11164 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11164 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00878 25 4XX -0.00099 -0.01255 0.00000 0.00000 0.00000 26 4YY -0.00099 -0.01255 0.00000 0.00000 0.00000 27 4ZZ -0.00134 0.00096 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 31 3 H 1S -0.00288 0.04521 0.00000 0.00000 0.09184 32 2S -0.00040 0.01127 0.00000 0.00000 0.05451 33 3PX 0.00000 0.00000 0.00140 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00140 0.00000 35 3PZ -0.00045 0.00428 0.00000 0.00000 0.00258 21 22 23 24 25 21 3S 0.16489 22 3PX 0.00000 0.11145 23 3PY 0.00000 0.00000 0.11145 24 3PZ 0.00000 0.00000 0.00000 0.03334 25 4XX -0.00528 0.00000 0.00000 0.00000 0.00112 26 4YY -0.00528 0.00000 0.00000 0.00000 0.00037 27 4ZZ 0.00011 0.00000 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.05640 0.00000 0.00000 0.03026 -0.00076 32 2S 0.03716 0.00000 0.00000 0.01007 -0.00014 33 3PX 0.00000 0.00103 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00103 0.00000 0.00000 35 3PZ 0.00188 0.00000 0.00000 0.00018 -0.00007 26 27 28 29 30 26 4YY 0.00112 27 4ZZ -0.00007 0.00191 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00110 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 31 3 H 1S -0.00076 0.00438 0.00000 0.00000 0.00000 32 2S -0.00014 0.00368 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 35 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.20592 32 2S 0.08251 0.10051 33 3PX 0.00000 0.00000 0.00022 34 3PY 0.00000 0.00000 0.00000 0.00022 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 N 1S 1.99291 2 2S 0.85585 3 2PX 0.64805 4 2PY 0.64805 5 2PZ 0.95458 6 3S 1.09407 7 3PX 0.39080 8 3PY 0.39080 9 3PZ 0.41330 10 4XX -0.01898 11 4YY -0.01898 12 4ZZ -0.00956 13 4XY 0.00000 14 4XZ 0.01378 15 4YZ 0.01378 16 2 C 1S 1.99187 17 2S 0.73689 18 2PX 0.58564 19 2PY 0.58564 20 2PZ 0.81662 21 3S 0.39328 22 3PX 0.34954 23 3PY 0.34954 24 3PZ 0.05029 25 4XX -0.02607 26 4YY -0.02607 27 4ZZ 0.01406 28 4XY 0.00000 29 4XZ 0.00960 30 4YZ 0.00960 31 3 H 1S 0.50814 32 2S 0.26845 33 3PX 0.00260 34 3PY 0.00260 35 3PZ 0.00937 Condensed to atoms (all electrons): 1 2 3 1 N 6.558067 0.844456 -0.034095 2 C 0.844456 4.643310 0.352644 3 H -0.034095 0.352644 0.472612 Mulliken charges: 1 1 N -0.368429 2 C 0.159590 3 H 0.208839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.368429 2 C 0.368429 APT charges: 1 1 N -0.196777 2 C -0.049183 3 H 0.245959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.196777 2 C 0.196777 Electronic spatial extent (au): = 48.9732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8933 Tot= 2.8933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3828 YY= -11.3828 ZZ= -9.5679 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6050 YY= -0.6050 ZZ= 1.2099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8669 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1413 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1413 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2795 YYYY= -10.2795 ZZZZ= -35.0386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4265 XXZZ= -8.6670 YYZZ= -8.6670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.384473673321D+01 E-N=-2.652799358114D+02 KE= 9.254064197623D+01 Symmetry A1 KE= 8.689678912082D+01 Symmetry A2 KE=-7.886170225715D-51 Symmetry B1 KE= 2.821926427704D+00 Symmetry B2 KE= 2.821926427704D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360503 21.963340 2 O -10.246082 15.873819 3 O -0.919954 2.298741 4 O -0.607771 1.304615 5 O -0.380644 2.007879 6 O -0.359385 1.410963 7 O -0.359385 1.410963 8 V 0.019288 1.596077 9 V 0.019288 1.596077 10 V 0.082261 1.151560 11 V 0.277802 1.194001 12 V 0.519825 1.974244 13 V 0.519825 1.974244 14 V 0.633800 1.848784 15 V 0.690033 1.973199 16 V 0.769945 2.703874 17 V 0.769945 2.703874 18 V 0.801747 2.318354 19 V 1.080143 3.652343 20 V 1.437286 2.667367 21 V 1.437286 2.667367 22 V 1.438819 2.508544 23 V 1.506323 2.605362 24 V 1.506323 2.605362 25 V 1.949371 3.062920 26 V 1.949371 3.062920 27 V 2.109772 3.185237 28 V 2.109772 3.185237 29 V 2.388072 3.878564 30 V 2.842787 4.098515 31 V 2.842787 4.098515 32 V 2.859115 5.181369 33 V 3.523002 7.348043 34 V 3.848976 10.056157 35 V 4.695645 9.173041 Total kinetic energy from orbitals= 9.254064197623D+01 Exact polarizability: 7.773 0.000 7.773 0.000 0.000 19.981 Approx polarizability: 10.127 0.000 10.127 0.000 0.000 38.944 ******************************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: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99972 -14.10805 2 N 1 S Val( 2S) 1.60753 -0.60454 3 N 1 S Ryd( 3S) 0.00752 1.60656 4 N 1 S Ryd( 4S) 0.00001 3.81873 5 N 1 px Val( 2p) 1.07789 -0.16396 6 N 1 px Ryd( 3p) 0.00010 0.75043 7 N 1 py Val( 2p) 1.07789 -0.16396 8 N 1 py Ryd( 3p) 0.00010 0.75043 9 N 1 pz Val( 2p) 1.51979 -0.19374 10 N 1 pz Ryd( 3p) 0.00258 0.76390 11 N 1 dxy Ryd( 3d) 0.00000 1.72622 12 N 1 dxz Ryd( 3d) 0.00429 1.81784 13 N 1 dyz Ryd( 3d) 0.00429 1.81784 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.72622 15 N 1 dz2 Ryd( 3d) 0.00585 2.52542 16 C 2 S Cor( 1S) 1.99940 -10.12398 17 C 2 S Val( 2S) 0.98708 -0.23770 18 C 2 S Ryd( 3S) 0.00804 0.87993 19 C 2 S Ryd( 4S) 0.00006 3.62162 20 C 2 px Val( 2p) 0.91670 -0.12767 21 C 2 px Ryd( 3p) 0.00030 0.52023 22 C 2 py Val( 2p) 0.91670 -0.12767 23 C 2 py Ryd( 3p) 0.00030 0.52023 24 C 2 pz Val( 2p) 1.08390 0.04354 25 C 2 pz Ryd( 3p) 0.01230 0.71272 26 C 2 dxy Ryd( 3d) 0.00000 1.72947 27 C 2 dxz Ryd( 3d) 0.00062 2.38691 28 C 2 dyz Ryd( 3d) 0.00062 2.38691 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72947 30 C 2 dz2 Ryd( 3d) 0.00073 3.49925 31 H 3 S Val( 1S) 0.76450 0.02364 32 H 3 S Ryd( 2S) 0.00043 0.49875 33 H 3 px Ryd( 2p) 0.00009 2.15574 34 H 3 py Ryd( 2p) 0.00009 2.15574 35 H 3 pz Ryd( 2p) 0.00054 3.07841 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.30757 1.99972 5.28310 0.02475 7.30757 C 2 0.07323 1.99940 3.90439 0.02299 5.92677 H 3 0.23434 0.00000 0.76450 0.00115 0.76566 ======================================================================= * Total * 0.00000 3.99912 9.95199 0.04889 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95199 ( 99.5199% of 10) Natural Minimal Basis 13.95111 ( 99.6508% of 14) Natural Rydberg Basis 0.04889 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.68)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 3 1S( 0.76) 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 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.719% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01365 ( 0.097% of 14) Rydberg non-Lewis 0.01529 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99991) BD ( 1) N 1 - C 2 ( 54.12%) 0.7356* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 ( 45.88%) 0.6774* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 2. (1.99991) BD ( 2) N 1 - C 2 ( 54.12%) 0.7356* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 ( 45.88%) 0.6774* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 3. (1.99871) BD ( 3) N 1 - C 2 ( 58.07%) 0.7620* N 1 s( 45.34%)p 1.20( 54.26%)d 0.01( 0.39%) 0.0000 -0.6707 0.0595 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7364 0.0183 0.0000 0.0000 0.0000 0.0000 -0.0626 ( 41.93%) 0.6475* C 2 s( 46.91%)p 1.13( 53.07%)d 0.00( 0.02%) 0.0000 -0.6823 0.0593 0.0042 0.0000 0.0000 0.0000 0.0000 -0.7253 -0.0675 0.0000 0.0000 0.0000 0.0000 -0.0149 4. (1.99480) BD ( 1) C 2 - H 3 ( 61.99%) 0.7873* C 2 s( 53.26%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0390 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.01%) 0.6165* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 5. (1.99972) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99940) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 7. (1.97862) LP ( 1) N 1 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.06%) -0.0005 0.7404 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6705 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.00273) RY*( 1) N 1 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 9. (0.00013) RY*( 2) N 1 s( 27.13%)p 1.89( 51.18%)d 0.80( 21.70%) 0.0000 -0.0247 0.5189 -0.0369 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7153 0.0000 0.0000 0.0000 0.0000 0.4658 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 2.58%)p 8.13( 20.96%)d29.66( 76.46%) 18. (0.01172) RY*( 1) C 2 s( 27.33%)p 2.62( 71.68%)d 0.04( 0.99%) 0.0000 0.0474 0.5174 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8434 0.0000 0.0000 0.0000 0.0000 0.0997 19. (0.00003) RY*( 2) C 2 s( 9.73%)p 0.82( 7.98%)d 8.45( 82.28%) 20. (0.00001) RY*( 3) C 2 s( 66.14%)p 0.31( 20.36%)d 0.20( 13.50%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 96.63%)p 0.00( 0.21%)d 0.03( 3.16%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00043) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 29. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00006) RY*( 4) H 3 s( 0.21%)p99.99( 99.79%) 32. (0.00000) BD*( 1) N 1 - C 2 ( 45.88%) 0.6774* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 54.12%) -0.7356* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 33. (0.00000) BD*( 2) N 1 - C 2 ( 45.88%) 0.6774* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 54.12%) -0.7356* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 34. (0.00273) BD*( 3) N 1 - C 2 ( 41.93%) 0.6475* N 1 s( 45.34%)p 1.20( 54.26%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7364 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 ( 58.07%) -0.7620* C 2 s( 46.91%)p 1.13( 53.07%)d 0.00( 0.02%) 0.0000 0.6823 -0.0593 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 35. (0.01092) BD*( 1) C 2 - H 3 ( 38.01%) 0.6165* C 2 s( 53.26%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0390 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0072 0.0000 0.0000 0.0000 0.0000 0.0195 ( 61.99%) -0.7873* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 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) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 1 -- -- 0.0 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. BD ( 3) N 1 - C 2 / 18. RY*( 1) C 2 0.84 1.85 0.035 3. BD ( 3) N 1 - C 2 / 35. BD*( 1) C 2 - H 3 2.34 1.49 0.053 4. BD ( 1) C 2 - H 3 / 8. RY*( 1) N 1 3.17 2.09 0.073 4. BD ( 1) C 2 - H 3 / 34. BD*( 3) N 1 - C 2 2.21 1.56 0.052 5. CR ( 1) N 1 / 18. RY*( 1) C 2 5.01 14.90 0.245 5. CR ( 1) N 1 / 35. BD*( 1) C 2 - H 3 2.90 14.54 0.184 6. CR ( 1) C 2 / 8. RY*( 1) N 1 1.58 11.56 0.121 6. CR ( 1) C 2 / 9. RY*( 2) N 1 0.65 11.46 0.077 6. CR ( 1) C 2 / 28. RY*( 1) H 3 0.76 10.62 0.080 6. CR ( 1) C 2 / 34. BD*( 3) N 1 - C 2 1.06 11.03 0.097 6. CR ( 1) C 2 / 35. BD*( 1) C 2 - H 3 0.64 10.56 0.074 7. LP ( 1) N 1 / 18. RY*( 1) C 2 13.39 1.33 0.119 7. LP ( 1) N 1 / 22. RY*( 5) C 2 0.88 3.90 0.053 7. LP ( 1) N 1 / 28. RY*( 1) H 3 0.59 1.03 0.022 7. LP ( 1) N 1 / 35. BD*( 1) C 2 - H 3 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) N 1 - C 2 1.99991 -0.35927 2. BD ( 2) N 1 - C 2 1.99991 -0.35927 3. BD ( 3) N 1 - C 2 1.99871 -1.06002 35(g),18(g) 4. BD ( 1) C 2 - H 3 1.99480 -0.65439 8(v),34(g) 5. CR ( 1) N 1 1.99972 -14.10938 18(v),35(v) 6. CR ( 1) C 2 1.99940 -10.12422 8(v),34(g),28(v),9(v),35(g) 7. LP ( 1) N 1 1.97862 -0.53914 18(v),35(v),22(v),28(r) 8. RY*( 1) N 1 0.00273 1.43353 9. RY*( 2) N 1 0.00013 1.33879 10. RY*( 3) N 1 0.00000 0.74906 11. RY*( 4) N 1 0.00000 0.74906 12. RY*( 5) N 1 0.00000 3.82206 13. RY*( 6) N 1 0.00000 1.72622 14. RY*( 7) N 1 0.00000 1.81835 15. RY*( 8) N 1 0.00000 1.81835 16. RY*( 9) N 1 0.00000 1.72622 17. RY*( 10) N 1 0.00000 2.10347 18. RY*( 1) C 2 0.01172 0.79206 19. RY*( 2) C 2 0.00003 3.43066 20. RY*( 3) C 2 0.00001 1.09875 21. RY*( 4) C 2 0.00000 0.52344 22. RY*( 5) C 2 0.00000 3.36541 23. RY*( 6) C 2 0.00000 1.72947 24. RY*( 7) C 2 0.00000 2.38339 25. RY*( 8) C 2 0.00000 2.38339 26. RY*( 9) C 2 0.00000 1.72947 27. RY*( 10) C 2 0.00000 0.52344 28. RY*( 1) H 3 0.00043 0.49231 29. RY*( 2) H 3 0.00009 2.15574 30. RY*( 3) H 3 0.00009 2.15574 31. RY*( 4) H 3 0.00006 3.07699 32. BD*( 1) N 1 - C 2 0.00000 0.06880 33. BD*( 2) N 1 - C 2 0.00000 0.06880 34. BD*( 3) N 1 - C 2 0.00273 0.90574 35. BD*( 1) C 2 - H 3 0.01092 0.43184 ------------------------------- Total Lewis 13.97107 ( 99.7933%) Valence non-Lewis 0.01365 ( 0.0975%) Rydberg non-Lewis 0.01529 ( 0.1092%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 --- -31.3108 -31.3108 -0.0010 -0.0009 0.0016 766.7367 Low frequencies --- 766.7367 2214.7397 3479.9336 Diagonal vibrational polarizability: 1.6157217 1.6157217 0.1386027 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 2 3 PI PI SG Frequencies -- 766.7352 766.7352 2214.7397 Red. masses -- 1.3419 1.3419 5.0993 Frc consts -- 0.4648 0.4648 14.7370 IR Inten -- 35.2959 35.2959 2.0451 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.41 2 6 -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.41 3 1 0.99 0.00 0.00 0.00 0.99 0.00 0.00 0.00 -0.81 4 SG Frequencies -- 3479.9336 Red. masses -- 1.1907 Frc consts -- 8.4959 IR Inten -- 57.3217 Atom AN X Y Z 1 7 0.00 0.00 -0.03 2 6 0.00 0.00 0.12 3 1 0.00 0.00 -0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 40.80841 40.80841 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) 2.12245 Rotational constant (GHZ): 44.224736 Zero-point vibrational energy 43233.9 (Joules/Mol) 10.33315 (Kcal/Mol) Vibrational temperatures: 1103.16 1103.16 3186.51 5006.84 (Kelvin) Zero-point correction= 0.016467 (Hartree/Particle) Thermal correction to Energy= 0.019005 Thermal correction to Enthalpy= 0.019949 Thermal correction to Gibbs Free Energy= -0.002906 Sum of electronic and zero-point Energies= -93.408114 Sum of electronic and thermal Energies= -93.405577 Sum of electronic and thermal Enthalpies= -93.404632 Sum of electronic and thermal Free Energies= -93.427488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.926 6.387 48.103 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.814 Vibrational 10.444 1.419 0.473 Q Log10(Q) Ln(Q) Total Bot 0.217206D+02 1.336873 3.078263 Total V=0 0.814920D+09 8.911115 20.518601 Vib (Bot) 0.280228D-07 -7.552489 -17.390248 Vib (V=0) 0.105137D+01 0.021754 0.050091 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.140474D+03 2.147597 4.945026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000369931 2 6 0.000000000 0.000000000 -0.000019117 3 1 0.000000000 0.000000000 -0.000350814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369931 RMS 0.000170061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369931 RMS 0.000254912 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 R2 A1 A2 R1 1.30495 R2 -0.01331 0.40886 A1 0.00000 0.00000 0.06717 A2 0.00000 0.00000 0.00000 0.06717 ITU= 0 Eigenvalues --- 0.06717 0.06717 0.40866 1.30515 Angle between quadratic step and forces= 27.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042656 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 2.18645 0.00037 0.00000 0.00029 0.00029 2.18674 R2 2.01940 0.00035 0.00000 0.00087 0.00087 2.02026 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000255 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-2.062470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.157 -DE/DX = 0.0004 ! ! R2 R(2,3) 1.0686 -DE/DX = 0.0004 ! ! A1 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|C1H1N1|MT461 8|21-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||0,1|N,0.,0.,0.6562151611|C,0., 0.,-0.5008053812|H,0.,0.,-1.5694240698||Version=EM64W-G09RevD.01|State =1-SG|HF=-93.4245813|RMSD=1.161e-009|RMSF=1.701e-004|ZeroPoint=0.01646 69|Thermal=0.0190047|Dipole=0.,0.,-1.1383289|DipoleDeriv=-0.2901068,0. ,0.,0.,-0.2901068,0.,0.,0.,-0.0101168,0.0405175,0.,0.,0.,0.0405175,0., 0.,0.,-0.2285825,0.2495893,0.,0.,0.,0.2495893,0.,0.,0.,0.2386993|Polar =7.7733857,0.,7.7733857,0.,0.,19.9810323|PG=C*V [C*(H1C1N1)]|NImag=0|| 0.01388292,0.,0.01388292,0.,0.,1.30495314,-0.02909487,0.,0.,0.06060228 ,0.,-0.02909487,0.,0.,0.06060228,0.,0.,-1.31826379,0.,0.,1.74043034,0. 01521195,0.,0.,-0.03150740,0.,0.,0.01629545,0.,0.01521195,0.,0.,-0.031 50740,0.,0.,0.01629545,0.,0.,0.01331065,0.,0.,-0.42216655,0.,0.,0.4088 5589||0.,0.,-0.00036993,0.,0.,0.00001912,0.,0.,0.00035081|||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 16:18:28 2019.