Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8800. 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. 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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 18-Mar-2019 ****************************************** %chk=H:\1styearlab\ach2718_hcn_optimisation1.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; ---------------- hcn optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.49687 H 0. 0. -1.56687 N 0. 0. 0.64973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.1466 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-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 6 0 0.000000 0.000000 -0.496871 2 1 0 0.000000 0.000000 -1.566871 3 7 0 0.000000 0.000000 0.649729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.070000 0.000000 3 N 1.146600 2.216600 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 6 0 0.000000 0.000000 -0.496871 2 1 0 0.000000 0.000000 -1.566871 3 7 0 0.000000 0.000000 0.649729 --------------------------------------------------------------------- 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 C 1S 0.00004 0.99248 -0.15418 0.12767 0.06973 2 2S 0.00012 0.04942 0.28865 -0.26309 -0.15111 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 -0.00074 -0.00002 0.21298 0.34814 -0.23981 6 3S -0.00205 -0.00399 0.08604 -0.25342 -0.09406 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 -0.00152 0.00451 -0.09062 0.09162 0.02461 10 4XX 0.00010 -0.01062 -0.01914 0.00855 0.00337 11 4YY 0.00010 -0.01062 -0.01914 0.00855 0.00337 12 4ZZ -0.00218 -0.00772 0.01150 -0.00693 0.02662 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 H 1S 0.00061 -0.00115 0.03321 -0.30856 0.08090 17 2S -0.00040 0.00351 -0.04637 -0.17272 0.13608 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00063 -0.00085 0.00639 -0.01715 -0.00484 21 3 N 1S 0.99281 -0.00068 -0.18454 -0.06959 -0.11664 22 2S 0.03480 -0.00020 0.36942 0.15057 0.24602 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00251 0.00047 -0.20598 -0.01213 0.51344 26 3S 0.00576 -0.00457 0.39910 0.14997 0.45323 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00097 0.00234 -0.07588 0.01287 0.27021 30 4XX -0.00836 0.00004 -0.01774 -0.00470 0.00425 31 4YY -0.00836 0.00004 -0.01774 -0.00470 0.00425 32 4ZZ -0.00679 -0.00018 0.01164 -0.00377 -0.04902 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.36159 -0.36159 0.02323 0.02323 0.08265 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.11962 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16117 3 2PX 0.00000 0.41595 0.00000 0.43516 0.00000 4 2PY 0.41595 0.00000 0.43516 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27344 6 3S 0.00000 0.00000 0.00000 0.00000 -1.60242 7 3PX 0.00000 0.23414 0.00000 0.66605 0.00000 8 3PY 0.23414 0.00000 0.66605 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.76059 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00275 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00275 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03742 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02369 0.00000 -0.03967 0.00000 15 4YZ 0.02369 0.00000 -0.03967 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17694 17 2S 0.00000 0.00000 0.00000 0.00000 1.95019 18 3PX 0.00000 0.01032 0.00000 0.02791 0.00000 19 3PY 0.01032 0.00000 0.02791 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01508 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03143 22 2S 0.00000 0.00000 0.00000 0.00000 0.12821 23 2PX 0.00000 0.45845 0.00000 -0.46779 0.00000 24 2PY 0.45845 0.00000 -0.46779 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17725 26 3S 0.00000 0.00000 0.00000 0.00000 -0.09335 27 3PX 0.00000 0.25066 0.00000 -0.60179 0.00000 28 3PY 0.25066 0.00000 -0.60179 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11968 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00533 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00533 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01368 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.03389 0.00000 -0.00369 0.00000 35 4YZ -0.03389 0.00000 -0.00369 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.27735 0.51902 0.51902 0.63328 0.69448 1 1 C 1S 0.01538 0.00000 0.00000 0.04208 0.04814 2 2S 0.25197 0.00000 0.00000 0.58966 -0.22604 3 2PX 0.00000 -0.99595 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.99595 0.00000 0.00000 5 2PZ -0.14736 0.00000 0.00000 0.20679 -0.75502 6 3S -2.88580 0.00000 0.00000 1.16380 -0.46402 7 3PX 0.00000 1.11360 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.11360 0.00000 0.00000 9 3PZ -3.70581 0.00000 0.00000 1.31674 2.47578 10 4XX 0.00268 0.00000 0.00000 -0.02103 -0.05439 11 4YY 0.00268 0.00000 0.00000 -0.02103 -0.05439 12 4ZZ 0.05286 0.00000 0.00000 0.24349 0.15413 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02699 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02699 0.00000 0.00000 16 2 H 1S 0.31217 0.00000 0.00000 0.40464 0.50897 17 2S -2.18296 0.00000 0.00000 0.15642 1.22084 18 3PX 0.00000 -0.00205 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00205 0.00000 0.00000 20 3PZ -0.00277 0.00000 0.00000 -0.05083 0.00690 21 3 N 1S -0.12419 0.00000 0.00000 0.05642 -0.03061 22 2S 0.11009 0.00000 0.00000 -0.26049 -0.18276 23 2PX 0.00000 -0.15738 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.15738 0.00000 0.00000 25 2PZ -0.08099 0.00000 0.00000 -0.54835 -0.13410 26 3S 4.32633 0.00000 0.00000 -1.61307 -0.84504 27 3PX 0.00000 0.01942 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.01942 0.00000 0.00000 29 3PZ -1.76777 0.00000 0.00000 1.90320 -0.30169 30 4XX -0.05770 0.00000 0.00000 -0.04771 0.01888 31 4YY -0.05770 0.00000 0.00000 -0.04771 0.01888 32 4ZZ 0.01824 0.00000 0.00000 -0.12474 -0.21457 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.08079 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.08079 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.77146 0.77146 0.80412 1.09300 1.44360 1 1 C 1S 0.00000 0.00000 -0.04422 0.03053 0.00000 2 2S 0.00000 0.00000 1.50461 -0.16713 0.00000 3 2PX 0.00000 0.28096 0.00000 0.00000 0.00000 4 2PY 0.28096 0.00000 0.00000 0.00000 -0.16768 5 2PZ 0.00000 0.00000 -0.35087 -0.67605 0.00000 6 3S 0.00000 0.00000 -2.35524 -0.55487 0.00000 7 3PX 0.00000 -0.74326 0.00000 0.00000 0.00000 8 3PY -0.74326 0.00000 0.00000 0.00000 0.25506 9 3PZ 0.00000 0.00000 2.17274 -1.14331 0.00000 10 4XX 0.00000 0.00000 0.13937 -0.04976 0.00000 11 4YY 0.00000 0.00000 0.13937 -0.04976 0.00000 12 4ZZ 0.00000 0.00000 -0.09163 0.00424 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07390 0.00000 0.00000 0.00000 15 4YZ -0.07390 0.00000 0.00000 0.00000 0.60823 16 2 H 1S 0.00000 0.00000 -0.32234 -1.01014 0.00000 17 2S 0.00000 0.00000 2.47990 0.08738 0.00000 18 3PX 0.00000 -0.03078 0.00000 0.00000 0.00000 19 3PY -0.03078 0.00000 0.00000 0.00000 -0.36214 20 3PZ 0.00000 0.00000 0.10489 0.13087 0.00000 21 3 N 1S 0.00000 0.00000 0.03620 -0.05430 0.00000 22 2S 0.00000 0.00000 0.03278 0.26210 0.00000 23 2PX 0.00000 -0.95216 0.00000 0.00000 0.00000 24 2PY -0.95216 0.00000 0.00000 0.00000 -0.20183 25 2PZ 0.00000 0.00000 0.24624 -0.73724 0.00000 26 3S 0.00000 0.00000 -1.08202 1.26488 0.00000 27 3PX 0.00000 1.35243 0.00000 0.00000 0.00000 28 3PY 1.35243 0.00000 0.00000 0.00000 -0.12511 29 3PZ 0.00000 0.00000 0.12689 -0.05679 0.00000 30 4XX 0.00000 0.00000 -0.00727 0.05768 0.00000 31 4YY 0.00000 0.00000 -0.00727 0.05768 0.00000 32 4ZZ 0.00000 0.00000 0.13073 -0.16379 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00671 0.00000 0.00000 0.00000 35 4YZ 0.00671 0.00000 0.00000 0.00000 -0.42310 21 22 23 24 25 V V V V V Eigenvalues -- 1.44360 1.44476 1.50335 1.50335 1.95556 1 1 C 1S 0.00000 -0.03569 0.00000 0.00000 0.00000 2 2S 0.00000 -0.13362 0.00000 0.00000 0.00000 3 2PX -0.16768 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.16017 0.00000 0.00000 0.00000 6 3S 0.00000 -5.02764 0.00000 0.00000 0.00000 7 3PX 0.25506 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -5.71344 0.00000 0.00000 0.00000 10 4XX 0.00000 0.16301 0.61467 0.00000 -0.62461 11 4YY 0.00000 0.16301 -0.61467 0.00000 0.62461 12 4ZZ 0.00000 -0.29549 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70975 0.00000 14 4XZ 0.60823 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.26975 0.00000 0.00000 0.00000 17 2S 0.00000 -2.06645 0.00000 0.00000 0.00000 18 3PX -0.36214 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.01198 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 -0.09181 0.00000 0.00000 0.00000 22 2S 0.00000 -1.90342 0.00000 0.00000 0.00000 23 2PX -0.20183 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.01744 0.00000 0.00000 0.00000 26 3S 0.00000 9.34536 0.00000 0.00000 0.00000 27 3PX -0.12511 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -3.15063 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.17653 0.52328 0.00000 0.70294 31 4YY 0.00000 -0.17653 -0.52328 0.00000 -0.70294 32 4ZZ 0.00000 -0.27894 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.60423 0.00000 34 4XZ -0.42310 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 -0.12023 0.00000 2 2S 0.00000 0.00000 0.00000 -0.28850 0.00000 3 2PX 0.00000 -0.30987 0.00000 0.00000 0.21975 4 2PY 0.00000 0.00000 -0.30987 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.15273 0.00000 6 3S 0.00000 0.00000 0.00000 -1.40219 0.00000 7 3PX 0.00000 -0.34849 0.00000 0.00000 0.10886 8 3PY 0.00000 0.00000 -0.34849 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.24566 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.49205 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.49205 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.20892 0.00000 13 4XY -0.72124 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12607 0.00000 0.00000 1.11827 15 4YZ 0.00000 0.00000 -0.12607 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 -0.21292 0.00000 17 2S 0.00000 0.00000 0.00000 -0.07344 0.00000 18 3PX 0.00000 0.78652 0.00000 0.00000 0.65664 19 3PY 0.00000 0.00000 0.78652 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.69574 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 -0.03557 0.00000 22 2S 0.00000 0.00000 0.00000 -0.97373 0.00000 23 2PX 0.00000 -0.05920 0.00000 0.00000 -0.22844 24 2PY 0.00000 0.00000 -0.05920 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.31952 0.00000 26 3S 0.00000 0.00000 0.00000 2.78778 0.00000 27 3PX 0.00000 0.37436 0.00000 0.00000 -0.27049 28 3PY 0.00000 0.00000 0.37436 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -1.39902 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.28986 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.28986 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.53981 0.00000 33 4XY 0.81169 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.75986 0.00000 0.00000 0.86666 35 4YZ 0.00000 0.00000 -0.75986 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 2.85143 2.87328 3.53015 3.86166 4.71433 1 1 C 1S 0.00000 -0.10005 -0.29315 0.00448 0.36650 2 2S 0.00000 -1.10576 2.42734 0.02834 -1.99075 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.21975 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.44935 -0.05081 0.36502 0.15216 6 3S 0.00000 -2.02274 0.86909 -3.43597 -0.16037 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.10886 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.83714 -0.84610 -3.31094 0.06842 10 4XX 0.00000 0.16972 -1.51580 0.00147 0.93228 11 4YY 0.00000 0.16972 -1.51580 0.00147 0.93228 12 4ZZ 0.00000 -0.53839 0.13448 0.18297 3.36320 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 1.11827 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.12360 -0.67434 -0.18730 -1.11904 17 2S 0.00000 -0.77499 -0.85965 -1.08415 0.05189 18 3PX 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00023 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00085 32 4ZZ -0.00023 0.00520 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00230 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00230 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73493 3 2PX 0.58908 4 2PY 0.58908 5 2PZ 0.81847 6 3S 0.38851 7 3PX 0.34667 8 3PY 0.34667 9 3PZ 0.05287 10 4XX -0.02608 11 4YY -0.02608 12 4ZZ 0.01426 13 4XY 0.00000 14 4XZ 0.00989 15 4YZ 0.00989 16 2 H 1S 0.50769 17 2S 0.26963 18 3PX 0.00257 19 3PY 0.00257 20 3PZ 0.00932 21 3 N 1S 1.99291 22 2S 0.85338 23 2PX 0.64972 24 2PY 0.64972 25 2PZ 0.96222 26 3S 1.08911 27 3PX 0.38798 28 3PY 0.38798 29 3PZ 0.41423 30 4XX -0.01895 31 4YY -0.01895 32 4ZZ -0.00935 33 4XY 0.00000 34 4XZ 0.01409 35 4YZ 0.01409 Condensed to atoms (all electrons): 1 2 3 1 C 4.628770 0.353270 0.857994 2 H 0.353270 0.473130 -0.034611 3 N 0.857994 -0.034611 6.544795 Mulliken charges: 1 1 C 0.159967 2 H 0.208210 3 N -0.368177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368177 3 N -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= 5.503362530810D-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: hcn optimisation 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 C 1 S Cor( 1S) 1.99936 -10.11869 2 C 1 S Val( 2S) 0.98145 -0.22994 3 C 1 S Ryd( 3S) 0.00848 0.87502 4 C 1 S Ryd( 4S) 0.00006 3.61821 5 C 1 px Val( 2p) 0.91734 -0.12548 6 C 1 px Ryd( 3p) 0.00028 0.51944 7 C 1 py Val( 2p) 0.91734 -0.12548 8 C 1 py Ryd( 3p) 0.00028 0.51944 9 C 1 pz Val( 2p) 1.08677 0.04624 10 C 1 pz Ryd( 3p) 0.01245 0.71418 11 C 1 dxy Ryd( 3d) 0.00000 1.73309 12 C 1 dxz Ryd( 3d) 0.00063 2.40082 13 C 1 dyz Ryd( 3d) 0.00063 2.40082 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.73309 15 C 1 dz2 Ryd( 3d) 0.00073 3.52862 16 H 2 S Val( 1S) 0.76485 0.02263 17 H 2 S Ryd( 2S) 0.00043 0.50116 18 H 2 px Ryd( 2p) 0.00009 2.15643 19 H 2 py Ryd( 2p) 0.00009 2.15643 20 H 2 pz Ryd( 2p) 0.00055 3.07828 21 N 3 S Cor( 1S) 1.99972 -14.09914 22 N 3 S Val( 2S) 1.60071 -0.59984 23 N 3 S Ryd( 3S) 0.00770 1.62028 24 N 3 S Ryd( 4S) 0.00001 3.83288 25 N 3 px Val( 2p) 1.07714 -0.16213 26 N 3 px Ryd( 3p) 0.00012 0.75079 27 N 3 py Val( 2p) 1.07714 -0.16213 28 N 3 py Ryd( 3p) 0.00012 0.75079 29 N 3 pz Val( 2p) 1.52794 -0.19420 30 N 3 pz Ryd( 3p) 0.00272 0.76623 31 N 3 dxy Ryd( 3d) 0.00000 1.72583 32 N 3 dxz Ryd( 3d) 0.00441 1.82230 33 N 3 dyz Ryd( 3d) 0.00441 1.82230 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72583 35 N 3 dz2 Ryd( 3d) 0.00609 2.53543 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07422 1.99936 3.90290 0.02353 5.92578 H 2 0.23400 0.00000 0.76485 0.00116 0.76600 N 3 -0.30822 1.99972 5.28292 0.02558 7.30822 ======================================================================= * 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 ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.60)2p( 3.68)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 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. (1.99437) BD ( 1) C 1 - H 2 ( 61.96%) 0.7871* C 1 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 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0246 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.91%) 0.6776* C 1 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 ( 54.09%) 0.7354* N 3 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 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.91%) 0.6776* C 1 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 ( 54.09%) 0.7354* N 3 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 4. (1.99854) BD ( 3) C 1 - N 3 ( 41.83%) 0.6468* C 1 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 ( 58.17%) 0.7627* N 3 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 5. (1.99936) CR ( 1) C 1 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 6. (1.99972) CR ( 1) N 3 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 7. (1.97844) LP ( 1) N 3 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. (0.01225) RY*( 1) C 1 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 9. (0.00001) RY*( 2) C 1 s( 71.28%)p 0.40( 28.72%)d 0.00( 0.00%) 10. (0.00002) RY*( 3) C 1 s( 2.50%)p 0.30( 0.74%)d38.69( 96.76%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 97.58%)p 0.00( 0.17%)d 0.02( 2.25%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00044) RY*( 1) H 2 s( 99.84%)p 0.00( 0.16%) -0.0012 0.9992 0.0000 0.0000 -0.0395 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00007) RY*( 4) H 2 s( 0.22%)p99.99( 99.78%) 22. (0.00279) RY*( 1) N 3 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 23. (0.00013) RY*( 2) N 3 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 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.68%)p 0.00( 0.26%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.42%)p 8.92( 21.54%)d31.49( 76.04%) 32. (0.01076) BD*( 1) C 1 - H 2 ( 38.04%) 0.6168* C 1 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 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0246 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.09%) 0.7354* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.91%) -0.6776* N 3 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.09%) 0.7354* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.91%) -0.6776* N 3 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 35. (0.00312) BD*( 3) C 1 - N 3 ( 58.17%) 0.7627* C 1 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 ( 41.83%) -0.6468* N 3 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 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 ======================================================================================== 2. BD ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 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 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) N 3 3.21 2.10 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.62 1.59 0.058 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.88 1.86 0.036 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.49 1.50 0.055 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.75 10.61 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.65 11.56 0.123 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.66 11.47 0.078 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.73 10.55 0.079 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.23 11.05 0.104 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.17 14.89 0.248 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.93 14.53 0.185 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.87 1.32 0.121 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.95 3.92 0.055 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 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) C 1 - H 2 1.99437 -0.65309 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.36148 3. BD ( 2) C 1 - N 3 1.99991 -0.36148 4. BD ( 3) C 1 - N 3 1.99854 -1.07372 32(g),8(g) 5. CR ( 1) C 1 1.99936 -10.11894 22(v),35(g),18(v),32(g) 23(v) 6. CR ( 1) N 3 1.99972 -14.10050 8(v),32(v) 7. LP ( 1) N 3 1.97844 -0.53578 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01225 0.78682 9. RY*( 2) C 1 0.00001 0.85164 10. RY*( 3) C 1 0.00002 3.68357 11. RY*( 4) C 1 0.00000 0.52258 12. RY*( 5) C 1 0.00000 3.38610 13. RY*( 6) C 1 0.00000 1.73309 14. RY*( 7) C 1 0.00000 2.39723 15. RY*( 8) C 1 0.00000 2.39723 16. RY*( 9) C 1 0.00000 1.73309 17. RY*( 10) C 1 0.00000 0.52258 18. RY*( 1) H 2 0.00044 0.49467 19. RY*( 2) H 2 0.00009 2.15643 20. RY*( 3) H 2 0.00009 2.15643 21. RY*( 4) H 2 0.00007 3.07692 22. RY*( 1) N 3 0.00279 1.44313 23. RY*( 2) N 3 0.00013 1.35077 24. RY*( 3) N 3 0.00000 0.74931 25. RY*( 4) N 3 0.00000 0.74931 26. RY*( 5) N 3 0.00000 3.83565 27. RY*( 6) N 3 0.00000 1.72583 28. RY*( 7) N 3 0.00000 1.82283 29. RY*( 8) N 3 0.00000 1.82283 30. RY*( 9) N 3 0.00000 1.72583 31. RY*( 10) N 3 0.00000 2.10804 32. BD*( 1) C 1 - H 2 0.01076 0.42868 33. BD*( 1) C 1 - N 3 0.00000 0.07526 34. BD*( 2) C 1 - N 3 0.00000 0.07526 35. BD*( 3) C 1 - N 3 0.00312 0.93337 ------------------------------- 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 6 0.000000000 0.000000000 -0.027957737 2 1 0.000000000 0.000000000 0.000973211 3 7 0.000000000 0.000000000 0.026984526 ------------------------------------------------------------------- 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 0.37230 R2 0.00000 1.36980 A1 0.00000 0.00000 0.05044 A2 0.00000 0.00000 0.00000 0.05044 ITU= 0 Eigenvalues --- 0.05044 0.05044 0.37230 1.36980 RFO step: Lambda=-5.33918796D-04 EMin= 5.04377652D-02 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 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00097 0.00000 -0.00261 -0.00261 2.01940 R2 2.16676 0.02698 0.00000 0.01969 0.01969 2.18645 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 6 0 0.000000 0.000000 -0.500805 2 1 0 0.000000 0.000000 -1.569424 3 7 0 0.000000 0.000000 0.656215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.068619 0.000000 3 N 1.157021 2.225639 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 6 0 0.000000 0.000000 -0.502180 2 1 0 0.000000 0.000000 -1.570799 3 7 0 0.000000 0.000000 0.654840 --------------------------------------------------------------------- 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: "H:\1styearlab\ach2718_hcn_optimisation1.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 6 0.000000000 0.000000000 -0.000019127 2 1 0.000000000 0.000000000 -0.000350805 3 7 0.000000000 0.000000000 0.000369932 ------------------------------------------------------------------- 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 0.37385 R2 -0.01768 1.34920 A1 0.00000 0.00000 0.05044 A2 0.00000 0.00000 0.00000 0.05044 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05044 0.05044 0.37353 1.34952 RFO step: Lambda=-3.61295356D-07 EMin= 5.04377652D-02 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)= 0.00000000 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 2.01940 0.00035 -0.00003 0.00098 0.00095 2.02035 R2 2.18645 0.00037 0.00025 0.00005 0.00029 2.18675 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) 1.0686 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.157 -DE/DX = 0.0004 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.500805 2 1 0 0.000000 0.000000 -1.569424 3 7 0 0.000000 0.000000 0.656215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.068619 0.000000 3 N 1.157021 2.225639 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 6 0 0.000000 0.000000 -0.502180 2 1 0 0.000000 0.000000 -1.570799 3 7 0 0.000000 0.000000 0.654840 --------------------------------------------------------------------- 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 C 1S 0.00004 0.99250 -0.15290 0.12825 0.06926 2 2S 0.00019 0.04926 0.28859 -0.26465 -0.15233 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 -0.00066 -0.00009 0.21038 0.34702 -0.24292 6 3S -0.00194 -0.00420 0.08850 -0.25429 -0.09966 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 -0.00146 0.00440 -0.08973 0.09055 0.01993 10 4XX 0.00009 -0.01057 -0.01902 0.00871 0.00341 11 4YY 0.00009 -0.01057 -0.01902 0.00871 0.00341 12 4ZZ -0.00212 -0.00771 0.01169 -0.00658 0.02664 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 H 1S 0.00060 -0.00116 0.03383 -0.30819 0.08267 17 2S -0.00039 0.00349 -0.04597 -0.17182 0.13642 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00061 -0.00084 0.00628 -0.01723 -0.00476 21 3 N 1S 0.99282 -0.00063 -0.18400 -0.07028 -0.11675 22 2S 0.03471 -0.00019 0.37026 0.15261 0.24631 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00242 0.00048 -0.20375 -0.01099 0.51158 26 3S 0.00559 -0.00430 0.40027 0.15377 0.45619 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00090 0.00225 -0.07653 0.01248 0.26817 30 4XX -0.00832 0.00005 -0.01752 -0.00458 0.00387 31 4YY -0.00832 0.00005 -0.01752 -0.00458 0.00387 32 4ZZ -0.00683 -0.00021 0.01124 -0.00409 -0.04869 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.35939 -0.35939 0.01929 0.01929 0.08226 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12032 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16287 3 2PX 0.00000 0.41504 0.00000 0.43769 0.00000 4 2PY 0.41504 0.00000 0.43769 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27008 6 3S 0.00000 0.00000 0.00000 0.00000 -1.60670 7 3PX 0.00000 0.23606 0.00000 0.65642 0.00000 8 3PY 0.23606 0.00000 0.65642 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75706 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00281 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00281 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03812 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02340 0.00000 -0.03944 0.00000 15 4YZ 0.02340 0.00000 -0.03944 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17754 17 2S 0.00000 0.00000 0.00000 0.00000 1.94909 18 3PX 0.00000 0.01039 0.00000 0.02767 0.00000 19 3PY 0.01039 0.00000 0.02767 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01514 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03136 22 2S 0.00000 0.00000 0.00000 0.00000 0.12883 23 2PX 0.00000 0.45830 0.00000 -0.46850 0.00000 24 2PY 0.45830 0.00000 -0.46850 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18084 26 3S 0.00000 0.00000 0.00000 0.00000 -0.08989 27 3PX 0.00000 0.25258 0.00000 -0.59420 0.00000 28 3PY 0.25258 0.00000 -0.59420 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12283 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00565 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00565 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01321 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.03366 0.00000 -0.00373 0.00000 35 4YZ -0.03366 0.00000 -0.00373 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.27780 0.51982 0.51982 0.63380 0.69003 1 1 C 1S 0.01774 0.00000 0.00000 0.04119 0.04902 2 2S 0.25462 0.00000 0.00000 0.58854 -0.28395 3 2PX 0.00000 0.00000 -0.99836 0.00000 0.00000 4 2PY 0.00000 -0.99836 0.00000 0.00000 0.00000 5 2PZ -0.15261 0.00000 0.00000 0.19403 -0.76262 6 3S -2.79632 0.00000 0.00000 1.09302 -0.38976 7 3PX 0.00000 0.00000 1.11837 0.00000 0.00000 8 3PY 0.00000 1.11837 0.00000 0.00000 0.00000 9 3PZ -3.66197 0.00000 0.00000 1.35714 2.39915 10 4XX 0.00239 0.00000 0.00000 -0.02022 -0.05721 11 4YY 0.00239 0.00000 0.00000 -0.02022 -0.05721 12 4ZZ 0.05356 0.00000 0.00000 0.24752 0.14869 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02734 0.00000 0.00000 15 4YZ 0.00000 -0.02734 0.00000 0.00000 0.00000 16 2 H 1S 0.31449 0.00000 0.00000 0.40770 0.49136 17 2S -2.18630 0.00000 0.00000 0.19816 1.16005 18 3PX 0.00000 0.00000 -0.00207 0.00000 0.00000 19 3PY 0.00000 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-0.95313 0.00000 0.00000 0.00000 -0.19558 25 2PZ 0.00000 0.00000 0.26143 -0.73234 0.00000 26 3S 0.00000 0.00000 -1.11658 1.13179 0.00000 27 3PX 0.00000 1.34662 0.00000 0.00000 0.00000 28 3PY 1.34662 0.00000 0.00000 0.00000 -0.12612 29 3PZ 0.00000 0.00000 0.10684 -0.01131 0.00000 30 4XX 0.00000 0.00000 -0.00461 0.05660 0.00000 31 4YY 0.00000 0.00000 -0.00461 0.05660 0.00000 32 4ZZ 0.00000 0.00000 0.12613 -0.14644 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00875 0.00000 0.00000 0.00000 35 4YZ 0.00875 0.00000 0.00000 0.00000 -0.42625 21 22 23 24 25 V V V V V Eigenvalues -- 1.43729 1.43882 1.50632 1.50632 1.94937 1 1 C 1S 0.00000 -0.03421 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10693 0.00000 0.00000 0.00000 3 2PX -0.16594 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.15947 0.00000 0.00000 0.00000 6 3S 0.00000 -4.92149 0.00000 0.00000 0.00000 7 3PX 0.25089 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -5.68684 0.00000 0.00000 0.00000 10 4XX 0.00000 0.15935 0.61689 0.00000 -0.62144 11 4YY 0.00000 0.15935 -0.61689 0.00000 0.62144 12 4ZZ 0.00000 -0.29301 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.71232 0.00000 14 4XZ 0.60850 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28224 0.00000 0.00000 0.00000 17 2S 0.00000 -2.06694 0.00000 0.00000 0.00000 18 3PX -0.35780 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00752 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 -0.09260 0.00000 0.00000 0.00000 22 2S 0.00000 -1.89680 0.00000 0.00000 0.00000 23 2PX -0.19558 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.02221 0.00000 0.00000 0.00000 26 3S 0.00000 9.22106 0.00000 0.00000 0.00000 27 3PX -0.12612 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -3.13929 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.17672 0.52347 0.00000 0.70194 31 4YY 0.00000 -0.17672 -0.52347 0.00000 -0.70194 32 4ZZ 0.00000 -0.28255 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.60445 0.00000 34 4XZ -0.42625 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 -0.11683 0.00000 2 2S 0.00000 0.00000 0.00000 -0.27180 0.00000 3 2PX 0.00000 0.00000 -0.30204 0.00000 0.20471 4 2PY 0.00000 -0.30204 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.14500 0.00000 6 3S 0.00000 0.00000 0.00000 -1.32566 0.00000 7 3PX 0.00000 0.00000 -0.34800 0.00000 0.10531 8 3PY 0.00000 -0.34800 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.21067 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.49712 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.49712 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.21661 0.00000 13 4XY -0.71757 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12980 0.00000 1.10782 15 4YZ 0.00000 -0.12980 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 -0.22262 0.00000 17 2S 0.00000 0.00000 0.00000 -0.06956 0.00000 18 3PX 0.00000 0.00000 0.78443 0.00000 0.66186 19 3PY 0.00000 0.78443 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.68670 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 -0.03428 0.00000 22 2S 0.00000 0.00000 0.00000 -0.95318 0.00000 23 2PX 0.00000 0.00000 -0.06065 0.00000 -0.21597 24 2PY 0.00000 -0.06065 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.32360 0.00000 26 3S 0.00000 0.00000 0.00000 2.68986 0.00000 27 3PX 0.00000 0.00000 0.37065 0.00000 -0.26517 28 3PY 0.00000 0.37065 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -1.36424 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.28950 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.28950 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.53093 0.00000 33 4XY 0.81053 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.75847 0.00000 0.85290 35 4YZ 0.00000 -0.75847 0.00000 0.00000 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 C 1S 0.00000 -0.08959 -0.29200 0.00472 0.36697 2 2S 0.00000 -1.07333 2.38564 0.01439 -2.03156 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.20471 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.42205 -0.08505 0.35427 0.12345 6 3S 0.00000 -1.99816 0.87415 -3.32302 -0.16651 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.10531 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.83383 -0.83827 -3.24756 0.07943 10 4XX 0.00000 0.18416 -1.50071 0.01173 0.95109 11 4YY 0.00000 0.18416 -1.50071 0.01173 0.95109 12 4ZZ 0.00000 -0.55286 0.15027 0.17909 3.34882 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 1.10782 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.11174 -0.68602 -0.18246 -1.11658 17 2S 0.00000 -0.77638 -0.86073 -1.07216 0.05993 18 3PX 0.00000 0.00000 0.00000 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0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07622 22 2S -0.03251 0.44451 23 2PX 0.00000 0.00000 0.42007 24 2PY 0.00000 0.00000 0.00000 0.42007 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60671 26 3S -0.04543 0.44084 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12022 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12022 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15854 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78404 27 3PX 0.00000 0.12759 28 3PY 0.00000 0.00000 0.12759 29 3PZ 0.00000 0.00000 0.00000 0.15587 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73689 3 2PX 0.58564 4 2PY 0.58564 5 2PZ 0.81662 6 3S 0.39328 7 3PX 0.34954 8 3PY 0.34954 9 3PZ 0.05029 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01406 13 4XY 0.00000 14 4XZ 0.00960 15 4YZ 0.00960 16 2 H 1S 0.50814 17 2S 0.26845 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00937 21 3 N 1S 1.99291 22 2S 0.85585 23 2PX 0.64805 24 2PY 0.64805 25 2PZ 0.95458 26 3S 1.09407 27 3PX 0.39080 28 3PY 0.39080 29 3PZ 0.41330 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01378 35 4YZ 0.01378 Condensed to atoms (all electrons): 1 2 3 1 C 4.643310 0.352644 0.844456 2 H 0.352644 0.472612 -0.034095 3 N 0.844456 -0.034095 6.558067 Mulliken charges: 1 1 C 0.159590 2 H 0.208839 3 N -0.368429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368429 3 N -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= 8.689678914644D+01 Symmetry A2 KE=-6.978856812813D-51 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: hcn optimisation 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 C 1 S Cor( 1S) 1.99940 -10.12398 2 C 1 S Val( 2S) 0.98708 -0.23770 3 C 1 S Ryd( 3S) 0.00804 0.87993 4 C 1 S Ryd( 4S) 0.00006 3.62162 5 C 1 px Val( 2p) 0.91670 -0.12767 6 C 1 px Ryd( 3p) 0.00030 0.52023 7 C 1 py Val( 2p) 0.91670 -0.12767 8 C 1 py Ryd( 3p) 0.00030 0.52023 9 C 1 pz Val( 2p) 1.08390 0.04354 10 C 1 pz Ryd( 3p) 0.01230 0.71272 11 C 1 dxy Ryd( 3d) 0.00000 1.72947 12 C 1 dxz Ryd( 3d) 0.00062 2.38691 13 C 1 dyz Ryd( 3d) 0.00062 2.38691 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72947 15 C 1 dz2 Ryd( 3d) 0.00073 3.49925 16 H 2 S Val( 1S) 0.76450 0.02364 17 H 2 S Ryd( 2S) 0.00043 0.49875 18 H 2 px Ryd( 2p) 0.00009 2.15574 19 H 2 py Ryd( 2p) 0.00009 2.15574 20 H 2 pz Ryd( 2p) 0.00054 3.07841 21 N 3 S Cor( 1S) 1.99972 -14.10805 22 N 3 S Val( 2S) 1.60753 -0.60454 23 N 3 S Ryd( 3S) 0.00752 1.60656 24 N 3 S Ryd( 4S) 0.00001 3.81873 25 N 3 px Val( 2p) 1.07789 -0.16396 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07789 -0.16396 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51979 -0.19374 30 N 3 pz Ryd( 3p) 0.00258 0.76390 31 N 3 dxy Ryd( 3d) 0.00000 1.72622 32 N 3 dxz Ryd( 3d) 0.00429 1.81784 33 N 3 dyz Ryd( 3d) 0.00429 1.81784 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72622 35 N 3 dz2 Ryd( 3d) 0.00585 2.52542 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07323 1.99940 3.90439 0.02299 5.92677 H 2 0.23434 0.00000 0.76450 0.00115 0.76566 N 3 -0.30757 1.99972 5.28310 0.02475 7.30757 ======================================================================= * 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 ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 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. (1.99480) BD ( 1) C 1 - H 2 ( 61.99%) 0.7873* C 1 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 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 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 ( 54.12%) 0.7356* N 3 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 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 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 ( 54.12%) 0.7356* N 3 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 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 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 ( 58.07%) 0.7620* N 3 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 5. (1.99940) CR ( 1) C 1 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 6. (1.99972) CR ( 1) N 3 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 7. (1.97862) LP ( 1) N 3 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. (0.01172) RY*( 1) C 1 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 9. (0.00003) RY*( 2) C 1 s( 9.73%)p 0.82( 7.98%)d 8.45( 82.28%) 10. (0.00001) RY*( 3) C 1 s( 66.14%)p 0.31( 20.36%)d 0.20( 13.50%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 96.63%)p 0.00( 0.21%)d 0.03( 3.16%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00273) RY*( 1) N 3 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 23. (0.00013) RY*( 2) N 3 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 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.58%)p 8.13( 20.96%)d29.66( 76.46%) 32. (0.01092) BD*( 1) C 1 - H 2 ( 38.01%) 0.6165* C 1 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 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00273) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 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 ( 41.93%) -0.6475* N 3 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 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 ======================================================================================== 2. BD ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 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 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.21 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.34 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.64 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.90 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.39 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.90 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 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) C 1 - H 2 1.99480 -0.65439 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35927 3. BD ( 2) C 1 - N 3 1.99991 -0.35927 4. BD ( 3) C 1 - N 3 1.99871 -1.06002 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12422 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10938 8(v),32(v) 7. LP ( 1) N 3 1.97862 -0.53914 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79206 9. RY*( 2) C 1 0.00003 3.43066 10. RY*( 3) C 1 0.00001 1.09875 11. RY*( 4) C 1 0.00000 0.52344 12. RY*( 5) C 1 0.00000 3.36541 13. RY*( 6) C 1 0.00000 1.72947 14. RY*( 7) C 1 0.00000 2.38339 15. RY*( 8) C 1 0.00000 2.38339 16. RY*( 9) C 1 0.00000 1.72947 17. RY*( 10) C 1 0.00000 0.52344 18. RY*( 1) H 2 0.00043 0.49231 19. RY*( 2) H 2 0.00009 2.15574 20. RY*( 3) H 2 0.00009 2.15574 21. RY*( 4) H 2 0.00006 3.07699 22. RY*( 1) N 3 0.00273 1.43353 23. RY*( 2) N 3 0.00013 1.33879 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82206 27. RY*( 6) N 3 0.00000 1.72622 28. RY*( 7) N 3 0.00000 1.81835 29. RY*( 8) N 3 0.00000 1.81835 30. RY*( 9) N 3 0.00000 1.72622 31. RY*( 10) N 3 0.00000 2.10347 32. BD*( 1) C 1 - H 2 0.01092 0.43184 33. BD*( 1) C 1 - N 3 0.00000 0.06880 34. BD*( 2) C 1 - N 3 0.00000 0.06880 35. BD*( 3) C 1 - N 3 0.00273 0.90574 ------------------------------- 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-135-016|FOpt|RB3LYP|6-31G(d,p)|C1H1N1|ACH27 18|18-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(full,nbo)||hcn optimisation||0,1|C,0.,0.,-0.500 8053812|H,0.,0.,-1.5694240698|N,0.,0.,0.6562151611||Version=EM64W-G09R evD.01|State=1-SG|HF=-93.4245813|RMSD=1.596e-009|RMSF=1.701e-004|Dipol e=0.,0.,-1.1383291|Quadrupole=-0.4497711,-0.4497711,0.8995422,0.,0.,0. |PG=C*V [C*(H1C1N1)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:08:48 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: "H:\1styearlab\ach2718_hcn_optimisation1.chk" ---------------- hcn optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.5008053812 H,0,0.,0.,-1.5694240698 N,0,0.,0.,0.6562151611 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0686 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.157 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-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 6 0 0.000000 0.000000 -0.500805 2 1 0 0.000000 0.000000 -1.569424 3 7 0 0.000000 0.000000 0.656215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.068619 0.000000 3 N 1.157021 2.225639 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 6 0 0.000000 0.000000 -0.502180 2 1 0 0.000000 0.000000 -1.570799 3 7 0 0.000000 0.000000 0.654840 --------------------------------------------------------------------- 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: "H:\1styearlab\ach2718_hcn_optimisation1.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= 8.88D-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. 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0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05938 2 2S -0.01740 0.35790 3 2PX 0.00000 0.00000 0.34452 4 2PY 0.00000 0.00000 0.00000 0.34452 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44738 6 3S -0.02108 0.17514 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11164 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11164 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00878 10 4XX -0.00099 -0.01255 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01255 0.00000 0.00000 0.00000 12 4ZZ -0.00134 0.00096 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00288 0.04521 0.00000 0.00000 0.09184 17 2S -0.00040 0.01127 0.00000 0.00000 0.05451 18 3PX 0.00000 0.00000 0.00140 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00140 0.00000 20 3PZ -0.00045 0.00428 0.00000 0.00000 0.00258 21 3 N 1S 0.00000 -0.00111 0.00000 0.00000 -0.00467 22 2S -0.00094 0.01433 0.00000 0.00000 0.05005 23 2PX 0.00000 0.00000 0.05459 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.05459 0.00000 25 2PZ -0.00656 0.07868 0.00000 0.00000 0.11867 26 3S -0.00232 0.00441 0.00000 0.00000 0.01680 27 3PX 0.00000 0.00000 0.06541 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06541 0.00000 29 3PZ -0.01075 0.08063 0.00000 0.00000 0.02415 30 4XX 0.00002 -0.00141 0.00000 0.00000 -0.00267 31 4YY 0.00002 -0.00141 0.00000 0.00000 -0.00267 32 4ZZ -0.00144 0.01050 0.00000 0.00000 0.01187 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00807 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00807 0.00000 6 7 8 9 10 6 3S 0.16489 7 3PX 0.00000 0.11145 8 3PY 0.00000 0.00000 0.11145 9 3PZ 0.00000 0.00000 0.00000 0.03334 10 4XX -0.00528 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00528 0.00000 0.00000 0.00000 0.00037 12 4ZZ 0.00011 0.00000 0.00000 0.00000 -0.00007 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 H 1S 0.05640 0.00000 0.00000 0.03026 -0.00076 17 2S 0.03716 0.00000 0.00000 0.01007 -0.00014 18 3PX 0.00000 0.00103 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00103 0.00000 0.00000 20 3PZ 0.00188 0.00000 0.00000 0.00018 -0.00007 21 3 N 1S 0.00151 0.00000 0.00000 0.00149 0.00001 22 2S -0.02242 0.00000 0.00000 -0.01547 -0.00098 23 2PX 0.00000 0.04777 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.04777 0.00000 0.00000 25 2PZ 0.02626 0.00000 0.00000 -0.00419 -0.00150 26 3S -0.06210 0.00000 0.00000 -0.01634 -0.00281 27 3PX 0.00000 0.07487 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.07487 0.00000 0.00000 29 3PZ 0.04137 0.00000 0.00000 0.00171 -0.00235 30 4XX -0.00049 0.00000 0.00000 0.00120 0.00009 31 4YY -0.00049 0.00000 0.00000 0.00120 0.00003 32 4ZZ 0.00572 0.00000 0.00000 -0.00193 -0.00020 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00279 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00279 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00007 0.00191 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S -0.00076 0.00438 0.00000 0.00000 0.00000 17 2S -0.00014 0.00368 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 20 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 21 3 N 1S 0.00001 -0.00134 0.00000 0.00000 0.00000 22 2S -0.00098 0.00843 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00539 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00539 25 2PZ -0.00150 -0.00982 0.00000 0.00000 0.00000 26 3S -0.00281 0.01357 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00260 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00260 29 3PZ -0.00235 -0.00527 0.00000 0.00000 0.00000 30 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 31 4YY 0.00009 -0.00003 0.00000 0.00000 0.00000 32 4ZZ -0.00020 -0.00110 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 H 1S 0.20592 17 2S 0.08251 0.10051 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 21 3 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 22 2S -0.00005 -0.00129 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00032 -0.01041 0.00000 0.00000 0.00002 26 3S 0.00032 0.00679 0.00000 0.00000 -0.00018 27 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 29 3PZ -0.00388 -0.02479 0.00000 0.00000 0.00042 30 4XX 0.00000 0.00025 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00025 0.00000 0.00000 0.00000 32 4ZZ -0.00005 -0.00146 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07622 22 2S -0.03251 0.44451 23 2PX 0.00000 0.00000 0.42007 24 2PY 0.00000 0.00000 0.00000 0.42007 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60671 26 3S -0.04543 0.44084 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12022 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12022 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15854 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78404 27 3PX 0.00000 0.12759 28 3PY 0.00000 0.00000 0.12759 29 3PZ 0.00000 0.00000 0.00000 0.15587 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73689 3 2PX 0.58564 4 2PY 0.58564 5 2PZ 0.81662 6 3S 0.39328 7 3PX 0.34954 8 3PY 0.34954 9 3PZ 0.05029 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01406 13 4XY 0.00000 14 4XZ 0.00960 15 4YZ 0.00960 16 2 H 1S 0.50814 17 2S 0.26845 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00937 21 3 N 1S 1.99291 22 2S 0.85585 23 2PX 0.64805 24 2PY 0.64805 25 2PZ 0.95458 26 3S 1.09407 27 3PX 0.39080 28 3PY 0.39080 29 3PZ 0.41330 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01378 35 4YZ 0.01378 Condensed to atoms (all electrons): 1 2 3 1 C 4.643310 0.352644 0.844456 2 H 0.352644 0.472612 -0.034095 3 N 0.844456 -0.034095 6.558067 Mulliken charges: 1 1 C 0.159590 2 H 0.208839 3 N -0.368429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368429 3 N -0.368429 APT charges: 1 1 C -0.049183 2 H 0.245959 3 N -0.196777 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.196777 3 N -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= 3.120554835906D-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: hcn optimisation 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 C 1 S Cor( 1S) 1.99940 -10.12398 2 C 1 S Val( 2S) 0.98708 -0.23770 3 C 1 S Ryd( 3S) 0.00804 0.87993 4 C 1 S Ryd( 4S) 0.00006 3.62162 5 C 1 px Val( 2p) 0.91670 -0.12767 6 C 1 px Ryd( 3p) 0.00030 0.52023 7 C 1 py Val( 2p) 0.91670 -0.12767 8 C 1 py Ryd( 3p) 0.00030 0.52023 9 C 1 pz Val( 2p) 1.08390 0.04354 10 C 1 pz Ryd( 3p) 0.01230 0.71272 11 C 1 dxy Ryd( 3d) 0.00000 1.72947 12 C 1 dxz Ryd( 3d) 0.00062 2.38691 13 C 1 dyz Ryd( 3d) 0.00062 2.38691 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72947 15 C 1 dz2 Ryd( 3d) 0.00073 3.49925 16 H 2 S Val( 1S) 0.76450 0.02364 17 H 2 S Ryd( 2S) 0.00043 0.49875 18 H 2 px Ryd( 2p) 0.00009 2.15574 19 H 2 py Ryd( 2p) 0.00009 2.15574 20 H 2 pz Ryd( 2p) 0.00054 3.07841 21 N 3 S Cor( 1S) 1.99972 -14.10805 22 N 3 S Val( 2S) 1.60753 -0.60454 23 N 3 S Ryd( 3S) 0.00752 1.60656 24 N 3 S Ryd( 4S) 0.00001 3.81873 25 N 3 px Val( 2p) 1.07789 -0.16396 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07789 -0.16396 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51979 -0.19374 30 N 3 pz Ryd( 3p) 0.00258 0.76390 31 N 3 dxy Ryd( 3d) 0.00000 1.72622 32 N 3 dxz Ryd( 3d) 0.00429 1.81784 33 N 3 dyz Ryd( 3d) 0.00429 1.81784 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72622 35 N 3 dz2 Ryd( 3d) 0.00585 2.52542 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07323 1.99940 3.90439 0.02299 5.92677 H 2 0.23434 0.00000 0.76450 0.00115 0.76566 N 3 -0.30757 1.99972 5.28310 0.02475 7.30757 ======================================================================= * 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 ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 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. (1.99480) BD ( 1) C 1 - H 2 ( 61.99%) 0.7873* C 1 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 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 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 ( 54.12%) 0.7356* N 3 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 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 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 ( 54.12%) 0.7356* N 3 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 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 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 ( 58.07%) 0.7620* N 3 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 5. (1.99940) CR ( 1) C 1 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 6. (1.99972) CR ( 1) N 3 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 7. (1.97862) LP ( 1) N 3 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. (0.01172) RY*( 1) C 1 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 9. (0.00003) RY*( 2) C 1 s( 9.73%)p 0.82( 7.98%)d 8.45( 82.28%) 10. (0.00001) RY*( 3) C 1 s( 66.14%)p 0.31( 20.36%)d 0.20( 13.50%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 96.63%)p 0.00( 0.21%)d 0.03( 3.16%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00273) RY*( 1) N 3 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 23. (0.00013) RY*( 2) N 3 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 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.58%)p 8.13( 20.96%)d29.66( 76.46%) 32. (0.01092) BD*( 1) C 1 - H 2 ( 38.01%) 0.6165* C 1 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 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00273) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 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 ( 41.93%) -0.6475* N 3 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 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 ======================================================================================== 2. BD ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 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 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.21 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.34 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.64 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.90 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.39 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.90 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 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) C 1 - H 2 1.99480 -0.65439 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35927 3. BD ( 2) C 1 - N 3 1.99991 -0.35927 4. BD ( 3) C 1 - N 3 1.99871 -1.06002 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12422 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10938 8(v),32(v) 7. LP ( 1) N 3 1.97862 -0.53914 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79206 9. RY*( 2) C 1 0.00003 3.43066 10. RY*( 3) C 1 0.00001 1.09875 11. RY*( 4) C 1 0.00000 0.52344 12. RY*( 5) C 1 0.00000 3.36541 13. RY*( 6) C 1 0.00000 1.72947 14. RY*( 7) C 1 0.00000 2.38339 15. RY*( 8) C 1 0.00000 2.38339 16. RY*( 9) C 1 0.00000 1.72947 17. RY*( 10) C 1 0.00000 0.52344 18. RY*( 1) H 2 0.00043 0.49231 19. RY*( 2) H 2 0.00009 2.15574 20. RY*( 3) H 2 0.00009 2.15574 21. RY*( 4) H 2 0.00006 3.07699 22. RY*( 1) N 3 0.00273 1.43353 23. RY*( 2) N 3 0.00013 1.33879 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82206 27. RY*( 6) N 3 0.00000 1.72622 28. RY*( 7) N 3 0.00000 1.81835 29. RY*( 8) N 3 0.00000 1.81835 30. RY*( 9) N 3 0.00000 1.72622 31. RY*( 10) N 3 0.00000 2.10347 32. BD*( 1) C 1 - H 2 0.01092 0.43184 33. BD*( 1) C 1 - N 3 0.00000 0.06880 34. BD*( 2) C 1 - N 3 0.00000 0.06880 35. BD*( 3) C 1 - N 3 0.00273 0.90574 ------------------------------- 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 -0.0011 -0.0009 -0.0009 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 6 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.41 2 1 -0.99 0.00 0.00 0.00 -0.99 0.00 0.00 0.00 0.81 3 7 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.41 4 SG Frequencies -- 3479.9336 Red. masses -- 1.1907 Frc consts -- 8.4959 IR Inten -- 57.3217 Atom AN X Y Z 1 6 0.00 0.00 -0.12 2 1 0.00 0.00 0.99 3 7 0.00 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 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 6 0.000000000 0.000000000 -0.000019117 2 1 0.000000000 0.000000000 -0.000350814 3 7 0.000000000 0.000000000 0.000369931 ------------------------------------------------------------------- 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 0.40886 R2 -0.01331 1.30495 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 2.01940 0.00035 0.00000 0.00087 0.00087 2.02026 R2 2.18645 0.00037 0.00000 0.00029 0.00029 2.18674 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) 1.0686 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.157 -DE/DX = 0.0004 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-016|Freq|RB3LYP|6-31G(d,p)|C1H1N1|ACH27 18|18-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||hcn optimisation||0,1|C,0.,0.,-0.5008053812|H,0.,0 .,-1.5694240698|N,0.,0.,0.6562151611||Version=EM64W-G09RevD.01|State=1 -SG|HF=-93.4245813|RMSD=1.161e-009|RMSF=1.701e-004|ZeroPoint=0.0164669 |Thermal=0.0190047|Dipole=0.,0.,-1.1383289|DipoleDeriv=0.0405175,0.,0. ,0.,0.0405175,0.,0.,0.,-0.2285825,0.2495893,0.,0.,0.,0.2495893,0.,0.,0 .,0.2386993,-0.2901068,0.,0.,0.,-0.2901068,0.,0.,0.,-0.0101168|Polar=7 .7733857,0.,7.7733857,0.,0.,19.9810323|PG=C*V [C*(H1C1N1)]|NImag=0||0. 06060228,0.,0.06060228,0.,0.,1.74043034,-0.03150740,0.,0.,0.01629545,0 .,-0.03150740,0.,0.,0.01629545,0.,0.,-0.42216655,0.,0.,0.40885589,-0.0 2909487,0.,0.,0.01521195,0.,0.,0.01388292,0.,-0.02909487,0.,0.,0.01521 195,0.,0.,0.01388292,0.,0.,-1.31826379,0.,0.,0.01331065,0.,0.,1.304953 14||0.,0.,0.00001912,0.,0.,0.00035081,0.,0.,-0.00036993|||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:09:15 2019.