Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2640. 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 22-Feb-2018 ****************************************** %chk=H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- CN- optimization ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N 0. 0. 0.83077 C 0. 0. -0.96923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.830769 2 6 0 0.000000 0.000000 -0.969231 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.830769 2 6 0 0.000000 0.000000 -0.969231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 24.1374978 24.1374978 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 12.3474682004 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.66D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.5814766466 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0144 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.08424 -9.99941 -0.41629 -0.20973 0.01605 Alpha occ. eigenvalues -- 0.04414 0.04414 Alpha virt. eigenvalues -- 0.19988 0.19988 0.36032 0.79951 0.82374 Alpha virt. eigenvalues -- 0.82374 0.88437 1.01285 1.01285 1.03156 Alpha virt. eigenvalues -- 1.29463 1.84907 1.84907 1.89060 1.97437 Alpha virt. eigenvalues -- 1.97437 2.06780 2.06780 2.28460 2.28460 Alpha virt. eigenvalues -- 2.77286 3.65113 4.18343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.08424 -9.99941 -0.41629 -0.20973 0.01605 1 1 N 1S 0.99303 -0.00011 -0.20365 0.10201 -0.02985 2 2S 0.03346 -0.00006 0.43228 -0.22131 0.04327 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 -0.00052 0.00003 -0.05878 -0.14463 0.44830 6 3S 0.00277 0.00191 0.51829 -0.33345 0.19138 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 0.00017 -0.00069 -0.02334 -0.08544 0.31313 10 4XX -0.00769 -0.00018 -0.01420 0.00505 -0.00571 11 4YY -0.00769 -0.00018 -0.01420 0.00505 -0.00571 12 4ZZ -0.00772 -0.00052 -0.00269 0.01810 -0.02264 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.99301 -0.08861 -0.20739 -0.04717 17 2S -0.00013 0.04568 0.17453 0.42115 0.07843 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00012 0.00080 0.08732 -0.03645 -0.40185 21 3S -0.00019 -0.00608 0.17331 0.57286 0.24807 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00006 -0.00128 0.01539 -0.04715 -0.27792 25 4XX 0.00004 -0.00926 -0.00879 -0.01497 -0.00208 26 4YY 0.00004 -0.00926 -0.00879 -0.01497 -0.00208 27 4ZZ 0.00026 -0.00942 0.00689 -0.01902 -0.02752 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- 0.04414 0.04414 0.19988 0.19988 0.36032 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07154 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16491 3 2PX 0.46220 0.00000 -0.40724 0.00000 0.00000 4 2PY 0.00000 0.46220 0.00000 -0.40724 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44455 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52046 7 3PX 0.38772 0.00000 -0.38734 0.00000 0.00000 8 3PY 0.00000 0.38772 0.00000 -0.38734 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67722 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00044 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00044 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01499 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01039 0.00000 -0.00802 0.00000 0.00000 15 4YZ 0.00000 -0.01039 0.00000 -0.00802 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07953 17 2S 0.00000 0.00000 0.00000 0.00000 0.18171 18 2PX 0.32610 0.00000 0.47663 0.00000 0.00000 19 2PY 0.00000 0.32610 0.00000 0.47663 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.45694 21 3S 0.00000 0.00000 0.00000 0.00000 0.48580 22 3PX 0.30564 0.00000 0.48127 0.00000 0.00000 23 3PY 0.00000 0.30564 0.00000 0.48127 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.77428 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00469 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00469 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.03179 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01153 0.00000 -0.01018 0.00000 0.00000 30 4YZ 0.00000 0.01153 0.00000 -0.01018 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.79951 0.82374 0.82374 0.88437 1.01285 1 1 N 1S 0.01479 0.00000 0.00000 0.02977 0.00000 2 2S 0.01065 0.00000 0.00000 -0.56908 0.00000 3 2PX 0.00000 -0.19000 0.00000 0.00000 -0.98240 4 2PY 0.00000 0.00000 -0.19000 0.00000 0.00000 5 2PZ -0.22668 0.00000 0.00000 -0.35029 0.00000 6 3S -0.52237 0.00000 0.00000 0.34203 0.00000 7 3PX 0.00000 -0.00044 0.00000 0.00000 1.11214 8 3PY 0.00000 0.00000 -0.00044 0.00000 0.00000 9 3PZ 0.50213 0.00000 0.00000 0.69238 0.00000 10 4XX 0.02546 0.00000 0.00000 -0.09981 0.00000 11 4YY 0.02546 0.00000 0.00000 -0.09981 0.00000 12 4ZZ -0.05327 0.00000 0.00000 -0.21310 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00028 0.00000 0.00000 0.01548 15 4YZ 0.00000 0.00000 0.00028 0.00000 0.00000 16 2 C 1S -0.04135 0.00000 0.00000 0.02228 0.00000 17 2S 0.45350 0.00000 0.00000 -1.13235 0.00000 18 2PX 0.00000 -1.06320 0.00000 0.00000 0.18145 19 2PY 0.00000 0.00000 -1.06320 0.00000 0.00000 20 2PZ -0.95743 0.00000 0.00000 -0.17569 0.00000 21 3S -0.16395 0.00000 0.00000 1.59643 0.00000 22 3PX 0.00000 1.08508 0.00000 0.00000 -0.41010 23 3PY 0.00000 0.00000 1.08508 0.00000 0.00000 24 3PZ 1.33662 0.00000 0.00000 0.53422 0.00000 25 4XX 0.04361 0.00000 0.00000 -0.08086 0.00000 26 4YY 0.04361 0.00000 0.00000 -0.08086 0.00000 27 4ZZ 0.03356 0.00000 0.00000 -0.13337 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01054 0.00000 0.00000 0.04533 30 4YZ 0.00000 0.00000 -0.01054 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.01285 1.03156 1.29463 1.84907 1.84907 1 1 N 1S 0.00000 -0.00012 -0.03780 0.00000 0.00000 2 2S 0.00000 -0.47008 -1.20424 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.04058 0.00000 4 2PY -0.98240 0.00000 0.00000 0.00000 0.04058 5 2PZ 0.00000 -0.72091 0.55669 0.00000 0.00000 6 3S 0.00000 1.02908 2.58437 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.11153 0.00000 8 3PY 1.11214 0.00000 0.00000 0.00000 -0.11153 9 3PZ 0.00000 0.56214 -1.45414 0.00000 0.00000 10 4XX 0.00000 -0.13994 -0.17987 0.00000 0.00000 11 4YY 0.00000 -0.13994 -0.17987 0.00000 0.00000 12 4ZZ 0.00000 0.02143 -0.35815 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.64214 0.00000 15 4YZ 0.01548 0.00000 0.00000 0.00000 -0.64214 16 2 C 1S 0.00000 -0.00186 0.03138 0.00000 0.00000 17 2S 0.00000 0.76612 0.61664 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00879 0.00000 19 2PY 0.18145 0.00000 0.00000 0.00000 -0.00879 20 2PZ 0.00000 0.39645 -0.07985 0.00000 0.00000 21 3S 0.00000 -0.95354 -1.69299 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.03437 0.00000 23 3PY -0.41010 0.00000 0.00000 0.00000 -0.03437 24 3PZ 0.00000 -0.63337 -0.98663 0.00000 0.00000 25 4XX 0.00000 0.01841 0.00457 0.00000 0.00000 26 4YY 0.00000 0.01841 0.00457 0.00000 0.00000 27 4ZZ 0.00000 0.18276 0.01050 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.72163 0.00000 30 4YZ 0.04533 0.00000 0.00000 0.00000 0.72163 21 22 23 24 25 V V V V V Eigenvalues -- 1.89060 1.97437 1.97437 2.06780 2.06780 1 1 N 1S 0.03889 0.00000 0.00000 0.00000 0.00000 2 2S -0.12770 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.17958 0.00000 0.00000 0.00000 0.00000 6 3S -0.25289 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.01840 0.00000 0.00000 0.00000 0.00000 10 4XX -0.25219 0.00000 0.32406 0.00000 0.80316 11 4YY -0.25219 0.00000 -0.32406 0.00000 -0.80316 12 4ZZ 0.69055 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.37418 0.00000 0.92741 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02685 0.00000 0.00000 0.00000 0.00000 17 2S -0.40423 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.25686 0.00000 0.00000 0.00000 0.00000 21 3S 0.30908 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.30832 0.00000 0.00000 0.00000 0.00000 25 4XX -0.27964 0.00000 0.79995 0.00000 -0.33189 26 4YY -0.27964 0.00000 -0.79995 0.00000 0.33189 27 4ZZ 0.70459 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.92371 0.00000 -0.38323 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.28460 2.28460 2.77286 3.65113 4.18343 1 1 N 1S 0.00000 0.00000 -0.04808 -0.40716 0.11201 2 2S 0.00000 0.00000 -0.48809 1.31387 -0.34912 3 2PX 0.08013 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.08013 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.10582 0.08816 -0.01917 6 3S 0.00000 0.00000 1.43102 1.94338 -0.70797 7 3PX -0.19623 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.19623 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.95190 -0.38298 0.13377 10 4XX 0.00000 0.00000 -0.49162 -1.38846 0.31822 11 4YY 0.00000 0.00000 -0.49162 -1.38846 0.31822 12 4ZZ 0.00000 0.00000 0.77573 -1.17046 0.48795 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.78011 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.78011 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.08145 -0.09397 -0.42671 17 2S 0.00000 0.00000 0.08531 0.87543 3.07759 18 2PX -0.04374 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.04374 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.11082 -0.00882 -0.04950 21 3S 0.00000 0.00000 -1.18286 -0.35429 0.94336 22 3PX 0.17695 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.17695 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.84593 -0.32959 0.19672 25 4XX 0.00000 0.00000 0.56283 -0.40811 -1.70081 26 4YY 0.00000 0.00000 0.56283 -0.40811 -1.70081 27 4ZZ 0.00000 0.00000 -0.77235 -0.38513 -1.72211 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.70734 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.70734 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07777 2 2S -0.15734 0.47766 3 2PX 0.00000 0.00000 0.42726 4 2PY 0.00000 0.00000 0.00000 0.42726 5 2PZ -0.03335 0.05195 0.00000 0.00000 0.45069 6 3S -0.28504 0.61243 0.00000 0.00000 0.20711 7 3PX 0.00000 0.00000 0.35841 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.35841 0.00000 9 3PZ -0.02629 0.04475 0.00000 0.00000 0.30821 10 4XX -0.00813 -0.01552 0.00000 0.00000 -0.00490 11 4YY -0.00813 -0.01552 0.00000 0.00000 -0.00490 12 4ZZ -0.00918 -0.01281 0.00000 0.00000 -0.02521 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00961 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00961 0.00000 16 2 C 1S -0.00360 0.01099 0.00000 0.00000 0.02817 17 2S 0.00989 -0.02874 0.00000 0.00000 -0.07202 18 2PX 0.00000 0.00000 0.30145 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.30145 0.00000 20 2PZ -0.01877 0.05685 0.00000 0.00000 -0.36002 21 3S 0.03110 -0.08227 0.00000 0.00000 0.03634 22 3PX 0.00000 0.00000 0.28254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28254 0.00000 24 3PZ 0.00058 0.01012 0.00000 0.00000 -0.23735 25 4XX 0.00074 -0.00115 0.00000 0.00000 0.00350 26 4YY 0.00074 -0.00115 0.00000 0.00000 0.00350 27 4ZZ -0.00452 0.01201 0.00000 0.00000 -0.01998 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01065 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01065 0.00000 6 7 8 9 10 6 3S 0.83291 7 3PX 0.00000 0.30065 8 3PY 0.00000 0.00000 0.30065 9 3PZ 0.15264 0.00000 0.00000 0.21179 10 4XX -0.02032 0.00000 0.00000 -0.00377 0.00064 11 4YY -0.02032 0.00000 0.00000 -0.00377 0.00064 12 4ZZ -0.02357 0.00000 0.00000 -0.01715 0.00064 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00806 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00806 0.00000 0.00000 16 2 C 1S 0.03220 0.00000 0.00000 0.00867 0.00061 17 2S -0.06975 0.00000 0.00000 -0.03106 -0.00162 18 2PX 0.00000 0.25287 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.25287 0.00000 0.00000 20 2PZ -0.03899 0.00000 0.00000 -0.24951 0.00173 21 3S -0.10747 0.00000 0.00000 0.04938 -0.00197 22 3PX 0.00000 0.23700 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.23700 0.00000 0.00000 24 3PZ -0.05899 0.00000 0.00000 -0.16671 0.00226 25 4XX 0.00004 0.00000 0.00000 0.00168 0.00012 26 4YY 0.00004 0.00000 0.00000 0.00168 0.00012 27 4ZZ 0.00926 0.00000 0.00000 -0.01429 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00894 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00894 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00064 12 4ZZ 0.00064 0.00181 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00022 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 16 2 C 1S 0.00061 -0.00593 0.00000 0.00000 0.00000 17 2S -0.00162 0.01071 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00678 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00678 20 2PZ 0.00173 0.01641 0.00000 0.00000 0.00000 21 3S -0.00197 0.00859 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00635 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00635 24 3PZ 0.00226 0.01080 0.00000 0.00000 0.00000 25 4XX 0.00012 -0.00039 0.00000 0.00000 0.00000 26 4YY 0.00012 -0.00039 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00053 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00024 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024 16 17 18 19 20 16 2 C 1S 2.07830 17 2S -0.12229 0.43213 18 2PX 0.00000 0.00000 0.21268 19 2PY 0.00000 0.00000 0.00000 0.21268 20 2PZ 0.03915 -0.06318 0.00000 0.00000 0.34088 21 3S -0.30381 0.58138 0.00000 0.00000 -0.21088 22 3PX 0.00000 0.00000 0.19934 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19934 0.00000 24 3PZ 0.04051 -0.07805 0.00000 0.00000 0.22949 25 4XX -0.01044 -0.01685 0.00000 0.00000 0.00121 26 4YY -0.01044 -0.01685 0.00000 0.00000 0.00121 27 4ZZ -0.00945 -0.01879 0.00000 0.00000 0.02469 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00752 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00752 0.00000 21 22 23 24 25 21 3S 0.83957 22 3PX 0.00000 0.18683 23 3PY 0.00000 0.00000 0.18683 24 3PZ -0.18656 0.00000 0.00000 0.15940 25 4XX -0.02111 0.00000 0.00000 0.00232 0.00078 26 4YY -0.02111 0.00000 0.00000 0.00232 0.00078 27 4ZZ -0.03294 0.00000 0.00000 0.01732 0.00074 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00705 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00705 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00078 27 4ZZ 0.00074 0.00251 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00027 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07777 2 2S -0.03496 0.47766 3 2PX 0.00000 0.00000 0.42726 4 2PY 0.00000 0.00000 0.00000 0.42726 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45069 6 3S -0.04899 0.47494 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.18612 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18612 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16005 10 4XX -0.00041 -0.00987 0.00000 0.00000 0.00000 11 4YY -0.00041 -0.00987 0.00000 0.00000 0.00000 12 4ZZ -0.00046 -0.00815 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 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 17 2S 0.00001 -0.00089 0.00000 0.00000 0.00378 18 2PX 0.00000 0.00000 0.00427 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00427 0.00000 20 2PZ -0.00006 0.00344 0.00000 0.00000 0.03391 21 3S 0.00068 -0.01189 0.00000 0.00000 -0.00432 22 3PX 0.00000 0.00000 0.02402 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02402 0.00000 24 3PZ 0.00003 0.00332 0.00000 0.00000 0.04539 25 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00005 26 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00005 27 4ZZ -0.00001 0.00082 0.00000 0.00000 0.00232 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00026 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 6 7 8 9 10 6 3S 0.83291 7 3PX 0.00000 0.30065 8 3PY 0.00000 0.00000 0.30065 9 3PZ 0.00000 0.00000 0.00000 0.21179 10 4XX -0.01362 0.00000 0.00000 0.00000 0.00064 11 4YY -0.01362 0.00000 0.00000 0.00000 0.00021 12 4ZZ -0.01580 0.00000 0.00000 0.00000 0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00067 0.00000 0.00000 -0.00054 0.00000 17 2S -0.01090 0.00000 0.00000 0.01075 -0.00003 18 2PX 0.00000 0.02722 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02722 0.00000 0.00000 20 2PZ -0.00658 0.00000 0.00000 0.07026 0.00006 21 3S -0.03589 0.00000 0.00000 -0.02289 -0.00025 22 3PX 0.00000 0.07863 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07863 0.00000 0.00000 24 3PZ -0.03065 0.00000 0.00000 0.06494 0.00066 25 4XX 0.00000 0.00000 0.00000 -0.00040 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.00040 0.00000 27 4ZZ 0.00181 0.00000 0.00000 0.00511 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00098 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00098 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00064 12 4ZZ 0.00021 0.00181 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00022 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 16 2 C 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 17 2S -0.00003 0.00115 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00029 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00029 20 2PZ 0.00006 0.00290 0.00000 0.00000 0.00000 21 3S -0.00025 0.00181 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00067 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00067 24 3PZ 0.00066 0.00394 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00012 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 17 18 19 20 16 2 C 1S 2.07830 17 2S -0.02679 0.43213 18 2PX 0.00000 0.00000 0.21268 19 2PY 0.00000 0.00000 0.00000 0.21268 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34088 21 3S -0.05598 0.47224 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11357 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11357 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13075 25 4XX -0.00083 -0.01196 0.00000 0.00000 0.00000 26 4YY -0.00083 -0.01196 0.00000 0.00000 0.00000 27 4ZZ -0.00075 -0.01335 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.83957 22 3PX 0.00000 0.18683 23 3PY 0.00000 0.00000 0.18683 24 3PZ 0.00000 0.00000 0.00000 0.15940 25 4XX -0.01330 0.00000 0.00000 0.00000 0.00078 26 4YY -0.01330 0.00000 0.00000 0.00000 0.00026 27 4ZZ -0.02075 0.00000 0.00000 0.00000 0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00078 27 4ZZ 0.00025 0.00251 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00027 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 N 1S 1.99319 2 2S 0.88453 3 2PX 0.64193 4 2PY 0.64193 5 2PZ 0.69169 6 3S 1.13430 7 3PX 0.59359 8 3PY 0.59359 9 3PZ 0.49868 10 4XX -0.02240 11 4YY -0.02240 12 4ZZ -0.01229 13 4XY 0.00000 14 4XZ 0.00120 15 4YZ 0.00120 16 2 C 1S 1.99322 17 2S 0.84415 18 2PX 0.35803 19 2PY 0.35803 20 2PZ 0.57562 21 3S 1.13549 22 3PX 0.40373 23 3PY 0.40373 24 3PZ 0.37843 25 4XX -0.02527 26 4YY -0.02527 27 4ZZ -0.02169 28 4XY 0.00000 29 4XZ 0.00152 30 4YZ 0.00152 Condensed to atoms (all electrons): 1 2 1 N 7.213573 0.405165 2 C 0.405165 5.976098 Mulliken charges: 1 1 N -0.618737 2 C -0.381263 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.618737 2 C -0.381263 Electronic spatial extent (au): = 72.5445 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0799 Tot= 0.0799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9873 YY= -13.9873 ZZ= -19.3216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7781 YY= 1.7781 ZZ= -3.5562 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.7483 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1823 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1823 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.6628 YYYY= -14.6628 ZZZZ= -92.3918 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8876 XXZZ= -16.3172 YYZZ= -16.3172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.234746820043D+01 E-N=-2.448228285237D+02 KE= 9.127166543079D+01 Symmetry A1 KE= 8.613879146598D+01 Symmetry A2 KE= 2.751681265405D-51 Symmetry B1 KE= 2.566436982405D+00 Symmetry B2 KE= 2.566436982405D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.084236 21.976589 2 O -9.999407 15.897401 3 O -0.416289 1.945039 4 O -0.209726 1.798945 5 O 0.016051 1.451422 6 O 0.044136 1.283218 7 O 0.044136 1.283218 8 V 0.199880 1.460458 9 V 0.199880 1.460458 10 V 0.360316 2.012071 11 V 0.799507 2.117045 12 V 0.823738 2.189281 13 V 0.823738 2.189281 14 V 0.884371 1.911151 15 V 1.012855 2.764929 16 V 1.012855 2.764929 17 V 1.031561 2.341139 18 V 1.294627 2.246894 19 V 1.849065 2.608689 20 V 1.849065 2.608689 21 V 1.890597 2.872175 22 V 1.974367 2.774986 23 V 1.974368 2.774986 24 V 2.067804 2.825721 25 V 2.067804 2.825722 26 V 2.284600 3.103842 27 V 2.284600 3.103842 28 V 2.772856 3.734787 29 V 3.651129 8.877125 30 V 4.183433 9.608859 Total kinetic energy from orbitals= 9.127166543079D+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: CN- optimization Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99997 -13.99822 2 N 1 S Val( 2S) 1.90441 -0.41809 3 N 1 S Ryd( 3S) 0.00345 1.27829 4 N 1 S Ryd( 4S) 0.00000 3.63391 5 N 1 px Val( 2p) 1.26402 0.10211 6 N 1 px Ryd( 3p) 0.00003 1.00927 7 N 1 py Val( 2p) 1.26402 0.10211 8 N 1 py Ryd( 3p) 0.00003 1.00927 9 N 1 pz Val( 2p) 1.29513 0.11008 10 N 1 pz Ryd( 3p) 0.00028 1.05149 11 N 1 dxy Ryd( 3d) 0.00000 2.05440 12 N 1 dxz Ryd( 3d) 0.00023 2.08938 13 N 1 dyz Ryd( 3d) 0.00023 2.08938 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.05440 15 N 1 dz2 Ryd( 3d) 0.00071 2.28249 16 C 2 S Cor( 1S) 1.99997 -9.95858 17 C 2 S Val( 2S) 1.87190 -0.23079 18 C 2 S Ryd( 3S) 0.00412 1.01938 19 C 2 S Ryd( 4S) 0.00000 4.11572 20 C 2 px Val( 2p) 0.73507 0.14371 21 C 2 px Ryd( 3p) 0.00036 0.82889 22 C 2 py Val( 2p) 0.73507 0.14371 23 C 2 py Ryd( 3p) 0.00036 0.82889 24 C 2 pz Val( 2p) 0.91646 0.18237 25 C 2 pz Ryd( 3p) 0.00283 0.85045 26 C 2 dxy Ryd( 3d) 0.00000 1.98777 27 C 2 dxz Ryd( 3d) 0.00028 2.04090 28 C 2 dyz Ryd( 3d) 0.00028 2.04090 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.98777 30 C 2 dz2 Ryd( 3d) 0.00076 2.25628 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.73252 1.99997 5.72758 0.00497 7.73252 C 2 -0.26748 1.99997 4.25850 0.00900 6.26748 ======================================================================= * Total * -1.00000 3.99994 9.98608 0.01397 14.00000 Natural Population -------------------------------------------------------- Core 3.99994 ( 99.9986% of 4) Valence 9.98608 ( 99.8608% of 10) Natural Minimal Basis 13.98603 ( 99.9002% of 14) Natural Rydberg Basis 0.01397 ( 0.0998% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.90)2p( 3.82) C 2 [core]2S( 1.87)2p( 2.39) 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 13.99913 0.00087 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99994 ( 99.999% of 4) Valence Lewis 9.99918 ( 99.992% of 10) ================== ============================ Total Lewis 13.99913 ( 99.994% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00087 ( 0.006% of 14) ================== ============================ Total non-Lewis 0.00087 ( 0.006% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 63.21%) 0.7951* N 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0000 ( 36.79%) 0.6065* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - C 2 ( 63.21%) 0.7951* N 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0000 0.0000 ( 36.79%) 0.6065* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0196 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - C 2 ( 60.23%) 0.7761* N 1 s( 12.17%)p 7.21( 87.77%)d 0.00( 0.06%) 0.0000 -0.3451 0.0514 0.0000 0.0000 0.0000 0.0000 0.0000 0.9368 0.0122 0.0000 0.0000 0.0000 0.0000 -0.0236 ( 39.77%) 0.6307* C 2 s( 10.99%)p 8.09( 88.92%)d 0.01( 0.09%) 0.0000 -0.3240 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9416 -0.0502 0.0000 0.0000 0.0000 0.0000 -0.0298 4. (1.99997) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99997) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99929) LP ( 1) N 1 s( 88.09%)p 0.14( 11.91%)d 0.00( 0.00%) 0.0000 0.9385 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.3451 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0018 7. (1.99989) LP ( 1) C 2 s( 89.43%)p 0.12( 10.56%)d 0.00( 0.00%) 0.0000 0.9456 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3249 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0044 8. (0.00012) RY*( 1) N 1 s( 3.30%)p24.13( 79.63%)d 5.17( 17.07%) 0.0000 -0.0007 0.1688 0.0671 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.8923 0.0000 0.0000 0.0000 0.0000 -0.4132 9. (0.00002) RY*( 2) N 1 s( 45.01%)p 0.38( 17.33%)d 0.84( 37.66%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) N 1 s( 51.80%)p 0.06( 3.05%)d 0.87( 45.15%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 99.62%)p 0.00( 0.32%)d 0.00( 0.06%) 18. (0.00073) RY*( 1) C 2 s( 1.18%)p82.69( 97.39%)d 1.21( 1.43%) 0.0000 0.0240 0.1044 -0.0172 0.0000 0.0000 0.0000 0.0000 0.0483 -0.9857 0.0000 0.0000 0.0000 0.0000 0.1196 19. (0.00000) RY*( 2) C 2 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.02%)p66.25( 1.50%)d99.99( 98.48%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 36.79%) 0.6065* N 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) ( 63.21%) -0.7951* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 36.79%) 0.6065* N 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) ( 63.21%) -0.7951* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 39.77%) 0.6307* N 1 s( 12.17%)p 7.21( 87.77%)d 0.00( 0.06%) ( 60.23%) -0.7761* C 2 s( 10.99%)p 8.09( 88.92%)d 0.01( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 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 6. LP ( 1) N 1 / 18. RY*( 1) C 2 0.74 1.27 0.027 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 2.00000 0.04414 2. BD ( 2) N 1 - C 2 2.00000 0.04414 3. BD ( 3) N 1 - C 2 2.00000 -0.13749 4. CR ( 1) N 1 1.99997 -13.99828 5. CR ( 1) C 2 1.99997 -9.95859 6. LP ( 1) N 1 1.99929 -0.37659 18(v) 7. LP ( 1) C 2 1.99989 -0.22161 8. RY*( 1) N 1 0.00012 1.27303 9. RY*( 2) N 1 0.00002 1.43102 10. RY*( 3) N 1 0.00000 1.00938 11. RY*( 4) N 1 0.00000 1.00938 12. RY*( 5) N 1 0.00000 1.92101 13. RY*( 6) N 1 0.00000 2.05440 14. RY*( 7) N 1 0.00000 2.08918 15. RY*( 8) N 1 0.00000 2.08918 16. RY*( 9) N 1 0.00000 2.05440 17. RY*( 10) N 1 0.00000 3.61763 18. RY*( 1) C 2 0.00073 0.89179 19. RY*( 2) C 2 0.00000 4.11325 20. RY*( 3) C 2 0.00000 0.82946 21. RY*( 4) C 2 0.00000 0.82946 22. RY*( 5) C 2 0.00000 1.00989 23. RY*( 6) C 2 0.00000 1.98777 24. RY*( 7) C 2 0.00000 2.04013 25. RY*( 8) C 2 0.00000 2.04013 26. RY*( 9) C 2 0.00000 1.98777 27. RY*( 10) C 2 0.00000 2.21986 28. BD*( 1) N 1 - C 2 0.00000 0.20199 29. BD*( 2) N 1 - C 2 0.00000 0.20199 30. BD*( 3) N 1 - C 2 0.00000 0.38988 ------------------------------- Total Lewis 13.99913 ( 99.9938%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00087 ( 0.0062%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.218885396 2 6 0.000000000 0.000000000 0.218885396 ------------------------------------------------------------------- Cartesian Forces: Max 0.218885396 RMS 0.126373542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218885396 RMS 0.218885396 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.13949 ITU= 0 Eigenvalues --- 0.13949 RFO step: Lambda=-1.59982920D-01 EMin= 1.39491653D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 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 3.40151 -0.21889 0.00000 -0.30000 -0.30000 3.10151 Item Value Threshold Converged? Maximum Force 0.218885 0.000450 NO RMS Force 0.218885 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-5.938849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.751393 2 6 0 0.000000 0.000000 -0.889854 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.757499 2 6 0 0.000000 0.000000 -0.883748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 29.0328355 29.0328355 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 13.5418038616 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.78D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.6514568085 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0147 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.245898979 2 6 0.000000000 0.000000000 0.245898979 ------------------------------------------------------------------- Cartesian Forces: Max 0.245898979 RMS 0.141969842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.245898979 RMS 0.245898979 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.00D-02 DEPred=-5.94D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.09005 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09005 RFO step: Lambda=-2.95009330D-01 EMin=-9.00452772D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 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 3.10151 -0.24590 0.00000 -0.50454 -0.50454 2.59697 Item Value Threshold Converged? Maximum Force 0.245899 0.000450 NO RMS Force 0.245899 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.355262D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.617898 2 6 0 0.000000 0.000000 -0.756359 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.634272 2 6 0 0.000000 0.000000 -0.739984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.4096349 41.4096349 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 16.1726986061 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.42D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.7757771237 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.220615058 2 6 0.000000000 0.000000000 0.220615058 ------------------------------------------------------------------- Cartesian Forces: Max 0.220615058 RMS 0.127372163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.220615058 RMS 0.220615058 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.24D-01 DEPred=-1.36D-01 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.17D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.05011 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.05011 RFO step: Lambda=-1.96976888D-01 EMin= 5.01130327D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 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 2.59697 -0.22062 0.00000 -0.84853 -0.84853 1.74844 Item Value Threshold Converged? Maximum Force 0.220615 0.000450 NO RMS Force 0.220615 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-1.691574D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.393387 2 6 0 0.000000 0.000000 -0.531848 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.427032 2 6 0 0.000000 0.000000 -0.498204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 91.3551439 91.3551439 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0213989125 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 5.39D-03 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.5793788312 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.9839 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 1.328224306 2 6 0.000000000 0.000000000 -1.328224306 ------------------------------------------------------------------- Cartesian Forces: Max 1.328224306 RMS 0.766850661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.328224306 RMS 1.328224306 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 1.96D-01 DEPred=-1.69D-01 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.49D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R1 1.82532 ITU= -1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55851. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.27391421 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.07391421 Iteration 3 RMS(Cart)= 0.05226524 RMS(Int)= 0.00000000 Iteration 4 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 1.74844 1.32822 0.47391 0.00000 0.47391 2.22236 Item Value Threshold Converged? Maximum Force 1.328224 0.000450 NO RMS Force 1.328224 0.000300 NO Maximum Displacement 0.236957 0.001800 NO RMS Displacement 0.335108 0.001200 NO Predicted change in Energy=-2.280870D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.518779 2 6 0 0.000000 0.000000 -0.657241 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.542778 2 6 0 0.000000 0.000000 -0.633241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.5467991 56.5467991 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.8988685992 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.31D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Lowest energy guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (PI) (PI) (SG) (SG) (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (?A) (DLTA) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8243994467 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.017499166 2 6 0.000000000 0.000000000 -0.017499166 ------------------------------------------------------------------- Cartesian Forces: Max 0.017499166 RMS 0.010103148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017499166 RMS 0.017499166 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 The second derivative matrix: R1 R1 2.76574 ITU= 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 2.76574 RFO step: Lambda= 0.00000000D+00 EMin= 2.76574352D+00 Quartic linear search produced a step of 0.03719. Iteration 1 RMS(Cart)= 0.01246316 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 2.22236 0.01750 0.01763 0.00000 0.01763 2.23998 Item Value Threshold Converged? Maximum Force 0.017499 0.000450 NO RMS Force 0.017499 0.000300 NO Maximum Displacement 0.008813 0.001800 NO RMS Displacement 0.012463 0.001200 NO Predicted change in Energy=-1.211713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.523443 2 6 0 0.000000 0.000000 -0.661904 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.547083 2 6 0 0.000000 0.000000 -0.638264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.6604087 55.6604087 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.7501604301 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.35D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245283293 A.U. after 8 cycles NFock= 8 Conv=0.93D-09 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.002670615 2 6 0.000000000 0.000000000 0.002670615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670615 RMS 0.001541880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002670615 RMS 0.002670615 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.29D-04 DEPred=-1.21D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 7.1352D-01 5.2877D-02 Trust test= 1.06D+00 RLast= 1.76D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R1 1.14435 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.14435 RFO step: Lambda= 0.00000000D+00 EMin= 1.14434731D+00 Quartic linear search produced a step of -0.13596. Iteration 1 RMS(Cart)= 0.00169448 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 2.23998 -0.00267 -0.00240 0.00000 -0.00240 2.23758 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.001198 0.001800 YES RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-3.114023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.522809 2 6 0 0.000000 0.000000 -0.661270 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546498 2 6 0 0.000000 0.000000 -0.637581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7796923 55.7796923 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.7702410295 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.35D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315334 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000179 2 6 0.000000000 0.000000000 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000179 RMS 0.000000103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000179 RMS 0.000000179 Search for a local minimum. Step number 7 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 6 7 DE= -3.20D-06 DEPred=-3.11D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-03 DXNew= 7.1352D-01 7.1891D-03 Trust test= 1.03D+00 RLast= 2.40D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R1 1.11452 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.11452 RFO step: Lambda= 0.00000000D+00 EMin= 1.11452324D+00 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00000011 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 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.431904D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.522809 2 6 0 0.000000 0.000000 -0.661270 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546498 2 6 0 0.000000 0.000000 -0.637581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7796923 55.7796923 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Alpha occ. eigenvalues -- -0.01696 0.01857 Alpha virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Alpha virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Alpha virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66832 2.89719 2.89719 Alpha virt. eigenvalues -- 3.18396 3.94758 4.29908 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 1 1 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 2 2S 0.03450 -0.00035 0.37608 0.25745 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.46196 5 2PZ -0.00135 0.00052 -0.18405 0.35877 0.00000 6 3S 0.00466 0.00053 0.35043 0.46752 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.32302 9 3PZ -0.00055 0.00100 -0.03883 0.23676 0.00000 10 4XX -0.00824 -0.00019 -0.01403 -0.00320 0.00000 11 4YY -0.00824 -0.00019 -0.01403 -0.00320 0.00000 12 4ZZ -0.00742 -0.00070 0.00653 -0.04142 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 -0.02691 16 2 C 1S 0.00011 0.99260 -0.13967 0.15305 0.00000 17 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.34580 20 2PZ -0.00038 0.00225 0.21478 0.03685 0.00000 21 3S -0.00154 -0.00483 0.12166 -0.36238 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.22829 24 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 25 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 26 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 27 4ZZ -0.00079 -0.00874 0.01820 0.02779 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03034 6 7 8 9 10 O O V V V Eigenvalues -- -0.01696 0.01857 0.35435 0.35435 0.59206 1 1 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 2 2S 0.00000 -0.00528 0.00000 0.00000 0.17365 3 2PX 0.46196 0.00000 0.00000 -0.41030 0.00000 4 2PY 0.00000 0.00000 -0.41030 0.00000 0.00000 5 2PZ 0.00000 0.36801 0.00000 0.00000 -0.07301 6 3S 0.00000 0.14577 0.00000 0.00000 3.34786 7 3PX 0.32302 0.00000 0.00000 -0.61611 0.00000 8 3PY 0.00000 0.00000 -0.61611 0.00000 0.00000 9 3PZ 0.00000 0.24521 0.00000 0.00000 -1.60915 10 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03451 11 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03451 12 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02691 0.00000 0.00000 -0.00804 0.00000 15 4YZ 0.00000 0.00000 -0.00804 0.00000 0.00000 16 2 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 17 2S 0.00000 0.11919 0.00000 0.00000 0.07051 18 2PX 0.34580 0.00000 0.00000 0.41687 0.00000 19 2PY 0.00000 0.00000 0.41687 0.00000 0.00000 20 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 21 3S 0.00000 0.59242 0.00000 0.00000 -3.24010 22 3PX 0.22829 0.00000 0.00000 0.73657 0.00000 23 3PY 0.00000 0.00000 0.73657 0.00000 0.00000 24 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58735 25 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 26 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 27 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01359 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03034 0.00000 0.00000 -0.01382 0.00000 30 4YZ 0.00000 0.00000 -0.01382 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84601 0.84601 0.88515 0.94032 1.06380 1 1 N 1S 0.00000 0.00000 0.04081 0.04331 0.00000 2 2S 0.00000 0.00000 -0.28680 -0.01810 0.00000 3 2PX 0.00000 -0.21950 0.00000 0.00000 0.00000 4 2PY -0.21950 0.00000 0.00000 0.00000 -0.96831 5 2PZ 0.00000 0.00000 -0.35652 -0.34914 0.00000 6 3S 0.00000 0.00000 -0.36746 -0.42830 0.00000 7 3PX 0.00000 0.09626 0.00000 0.00000 0.00000 8 3PY 0.09626 0.00000 0.00000 0.00000 1.30772 9 3PZ 0.00000 0.00000 1.05799 1.22077 0.00000 10 4XX 0.00000 0.00000 -0.06415 -0.03398 0.00000 11 4YY 0.00000 0.00000 -0.06415 -0.03398 0.00000 12 4ZZ 0.00000 0.00000 -0.06390 0.02541 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08229 0.00000 0.00000 0.00000 15 4YZ 0.08229 0.00000 0.00000 0.00000 0.00439 16 2 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 17 2S 0.00000 0.00000 -0.66571 1.24443 0.00000 18 2PX 0.00000 -1.01601 0.00000 0.00000 0.00000 19 2PY -1.01601 0.00000 0.00000 0.00000 0.33267 20 2PZ 0.00000 0.00000 0.74456 0.13385 0.00000 21 3S 0.00000 0.00000 1.69537 -0.48024 0.00000 22 3PX 0.00000 1.04031 0.00000 0.00000 0.00000 23 3PY 1.04031 0.00000 0.00000 0.00000 -0.76086 24 3PZ 0.00000 0.00000 -0.26476 0.08387 0.00000 25 4XX 0.00000 0.00000 -0.07908 0.07137 0.00000 26 4YY 0.00000 0.00000 -0.07908 0.07137 0.00000 27 4ZZ 0.00000 0.00000 -0.03828 0.15998 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03804 0.00000 0.00000 0.00000 30 4YZ -0.03804 0.00000 0.00000 0.00000 -0.07052 16 17 18 19 20 V V V V V Eigenvalues -- 1.06380 1.13255 1.53882 1.86306 1.86306 1 1 N 1S 0.00000 -0.07226 -0.05665 0.00000 0.00000 2 2S 0.00000 -0.37801 -1.70544 0.00000 0.00000 3 2PX -0.96831 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72826 0.34984 0.00000 0.00000 6 3S 0.00000 1.65667 6.12116 0.00000 0.00000 7 3PX 1.30772 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.26536 -2.37763 0.00000 0.00000 10 4XX 0.00000 -0.04591 -0.25015 0.00000 0.56590 11 4YY 0.00000 -0.04591 -0.25015 0.00000 -0.56590 12 4ZZ 0.00000 -0.36041 -0.20362 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65345 0.00000 14 4XZ 0.00439 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.06632 -0.03951 0.00000 0.00000 17 2S 0.00000 -0.34195 0.46478 0.00000 0.00000 18 2PX 0.33267 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.77267 0.14654 0.00000 0.00000 21 3S 0.00000 -0.78436 -4.56667 0.00000 0.00000 22 3PX -0.76086 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.13835 -2.47445 0.00000 0.00000 25 4XX 0.00000 -0.08348 0.12432 0.00000 0.58361 26 4YY 0.00000 -0.08348 0.12432 0.00000 -0.58361 27 4ZZ 0.00000 0.20805 -0.19613 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.67390 0.00000 29 4XZ -0.07052 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.88435 1.88435 2.28011 2.28011 2.66832 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06159 2 2S 0.00000 0.00000 0.00000 0.00000 -0.66011 3 2PX 0.00000 -0.20789 0.00000 0.00000 0.00000 4 2PY -0.20789 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50860 6 3S 0.00000 0.00000 0.00000 0.00000 1.15995 7 3PX 0.00000 0.01213 0.00000 0.00000 0.00000 8 3PY 0.01213 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.84955 10 4XX 0.00000 0.00000 0.00000 0.66609 -0.45474 11 4YY 0.00000 0.00000 0.00000 -0.66609 -0.45474 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.45363 13 4XY 0.00000 0.00000 0.76913 0.00000 0.00000 14 4XZ 0.00000 -0.59826 0.00000 0.00000 0.00000 15 4YZ -0.59826 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10740 17 2S 0.00000 0.00000 0.00000 0.00000 -0.14525 18 2PX 0.00000 -0.25322 0.00000 0.00000 0.00000 19 2PY -0.25322 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15892 21 3S 0.00000 0.00000 0.00000 0.00000 -0.31584 22 3PX 0.00000 0.09245 0.00000 0.00000 0.00000 23 3PY 0.09245 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04696 25 4XX 0.00000 0.00000 0.00000 -0.65062 -0.60860 26 4YY 0.00000 0.00000 0.00000 0.65062 -0.60860 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.74671 28 4XY 0.00000 0.00000 -0.75128 0.00000 0.00000 29 4XZ 0.00000 0.61077 0.00000 0.00000 0.00000 30 4YZ 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0.00000 0.00000 26 27 28 29 30 26 4YY 0.00105 27 4ZZ -0.00001 0.00431 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07378 2 2S -0.03058 0.41787 3 2PX 0.00000 0.00000 0.42681 4 2PY 0.00000 0.00000 0.00000 0.42681 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.59604 6 3S -0.04192 0.39015 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15498 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15498 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18937 10 4XX -0.00052 -0.00811 0.00000 0.00000 0.00000 11 4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 12 4ZZ -0.00031 -0.01063 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 C 1S 0.00000 -0.00052 0.00000 0.00000 -0.00412 17 2S -0.00075 0.01027 0.00000 0.00000 0.06042 18 2PX 0.00000 0.00000 0.04229 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04229 0.00000 20 2PZ -0.00489 0.06196 0.00000 0.00000 0.12764 21 3S 0.00201 -0.03597 0.00000 0.00000 -0.02579 22 3PX 0.00000 0.00000 0.04510 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04510 0.00000 24 3PZ -0.00237 0.02622 0.00000 0.00000 0.00780 25 4XX 0.00001 -0.00092 0.00000 0.00000 -0.00155 26 4YY 0.00001 -0.00092 0.00000 0.00000 -0.00155 27 4ZZ -0.00127 0.01159 0.00000 0.00000 0.00417 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00656 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00656 0.00000 6 7 8 9 10 6 3S 0.72530 7 3PX 0.00000 0.20869 8 3PY 0.00000 0.00000 0.20869 9 3PZ 0.00000 0.00000 0.00000 0.23539 10 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 11 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 12 4ZZ -0.02703 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00149 0.00000 0.00000 -0.00610 0.00001 17 2S -0.02275 0.00000 0.00000 0.05959 -0.00086 18 2PX 0.00000 0.06727 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06727 0.00000 0.00000 20 2PZ 0.01763 0.00000 0.00000 0.03712 -0.00100 21 3S -0.05004 0.00000 0.00000 -0.06185 -0.00089 22 3PX 0.00000 0.09065 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09065 0.00000 0.00000 24 3PZ 0.01577 0.00000 0.00000 -0.00220 0.00006 25 4XX -0.00168 0.00000 0.00000 -0.00233 0.00006 26 4YY -0.00168 0.00000 0.00000 -0.00233 0.00002 27 4ZZ 0.01240 0.00000 0.00000 0.00154 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00425 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00425 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00055 12 4ZZ 0.00009 0.00451 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00145 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 16 2 C 1S 0.00001 -0.00133 0.00000 0.00000 0.00000 17 2S -0.00086 0.00964 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00506 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00506 20 2PZ -0.00100 0.00839 0.00000 0.00000 0.00000 21 3S -0.00089 0.00277 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00214 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00214 24 3PZ 0.00006 0.00045 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00020 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000 27 4ZZ -0.00013 -0.00036 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 C 1S 2.07378 17 2S -0.01919 0.33513 18 2PX 0.00000 0.00000 0.23915 19 2PY 0.00000 0.00000 0.00000 0.23915 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.48144 21 3S -0.04883 0.33609 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08996 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08996 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11171 25 4XX -0.00099 -0.01108 0.00000 0.00000 0.00000 26 4YY -0.00099 -0.01108 0.00000 0.00000 0.00000 27 4ZZ -0.00064 -0.01062 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.99422 22 3PX 0.00000 0.10423 23 3PY 0.00000 0.00000 0.10423 24 3PZ 0.00000 0.00000 0.00000 0.11204 25 4XX -0.00706 0.00000 0.00000 0.00000 0.00105 26 4YY -0.00706 0.00000 0.00000 0.00000 0.00035 27 4ZZ -0.03313 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00105 27 4ZZ 0.00000 0.00431 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 Gross orbital populations: 1 1 1 N 1S 1.99268 2 2S 0.82229 3 2PX 0.67574 4 2PY 0.67574 5 2PZ 0.95242 6 3S 0.99976 7 3PX 0.52583 8 3PY 0.52583 9 3PZ 0.44820 10 4XX -0.01948 11 4YY -0.01948 12 4ZZ -0.01412 13 4XY 0.00000 14 4XZ 0.00931 15 4YZ 0.00931 16 2 C 1S 1.99259 17 2S 0.73395 18 2PX 0.44373 19 2PY 0.44373 20 2PZ 0.83899 21 3S 1.06357 22 3PX 0.33208 23 3PY 0.33208 24 3PZ 0.26954 25 4XX -0.02431 26 4YY -0.02431 27 4ZZ -0.01229 28 4XY 0.00000 29 4XZ 0.01330 30 4YZ 0.01330 Condensed to atoms (all electrons): 1 2 1 N 6.816334 0.767708 2 C 0.767708 5.648250 Mulliken charges: 1 1 N -0.584042 2 C -0.415958 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.584042 2 C -0.415958 Electronic spatial extent (au): = 48.4586 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7394 YYZZ= -9.7394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877024102950D+01 E-N=-2.589639071526D+02 KE= 9.215883752151D+01 Symmetry A1 KE= 8.682215902847D+01 Symmetry A2 KE= 1.100672506162D-50 Symmetry B1 KE= 2.668339246520D+00 Symmetry B2 KE= 2.668339246520D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003927 21.962455 2 O -9.867195 15.880003 3 O -0.561953 2.211909 4 O -0.106256 1.902154 5 O -0.016957 1.334170 6 O -0.016957 1.334170 7 O 0.018568 1.454558 8 V 0.354353 1.420209 9 V 0.354353 1.420209 10 V 0.592058 1.093418 11 V 0.846014 2.098119 12 V 0.846014 2.098119 13 V 0.885154 2.094034 14 V 0.940320 1.728010 15 V 1.063797 2.829023 16 V 1.063797 2.829023 17 V 1.132554 3.342065 18 V 1.538824 2.688770 19 V 1.863063 2.609552 20 V 1.863063 2.609552 21 V 1.884350 2.836302 22 V 1.884350 2.836302 23 V 2.280114 3.049903 24 V 2.280114 3.049903 25 V 2.668317 3.914485 26 V 2.897189 3.820309 27 V 2.897189 3.820309 28 V 3.183960 5.432522 29 V 3.947581 9.571559 30 V 4.299076 9.748780 Total kinetic energy from orbitals= 9.215883752151D+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: CN- optimization Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -13.76719 2 N 1 S Val( 2S) 1.61205 -0.31599 3 N 1 S Ryd( 3S) 0.01121 1.54603 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 1.25397 0.13740 6 N 1 px Ryd( 3p) 0.00001 1.04352 7 N 1 py Val( 2p) 1.25397 0.13740 8 N 1 py Ryd( 3p) 0.00001 1.04352 9 N 1 pz Val( 2p) 1.60336 0.08565 10 N 1 pz Ryd( 3p) 0.00406 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00384 2.13255 13 N 1 dyz Ryd( 3d) 0.00384 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00838 2.76368 16 C 2 S Cor( 1S) 1.99967 -9.70178 17 C 2 S Val( 2S) 1.56825 -0.05628 18 C 2 S Ryd( 3S) 0.02884 1.02283 19 C 2 S Ryd( 4S) 0.00003 4.22237 20 C 2 px Val( 2p) 0.74076 0.24318 21 C 2 px Ryd( 3p) 0.00013 0.85084 22 C 2 py Val( 2p) 0.74076 0.24318 23 C 2 py Ryd( 3p) 0.00013 0.85084 24 C 2 pz Val( 2p) 1.14629 0.34162 25 C 2 pz Ryd( 3p) 0.01717 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00129 2.62125 28 C 2 dyz Ryd( 3d) 0.00129 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00098 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75440 1.99970 5.72334 0.03136 7.75440 C 2 -0.24560 1.99967 4.19606 0.04987 6.24560 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) 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 13.98265 0.01735 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 9.98328 ( 99.833% of 10) ================== ============================ Total Lewis 13.98265 ( 99.876% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01735 ( 0.124% of 14) ================== ============================ Total non-Lewis 0.01735 ( 0.124% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (2.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (1.99970) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99967) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98713) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (1.99615) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00406) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00006) RY*( 2) N 1 s( 49.48%)p 0.86( 42.63%)d 0.16( 7.89%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.01316) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00006) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00001) RY*( 3) C 2 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) C 2 -- -- 180.0 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) N 1 - C 2 / 18. RY*( 1) C 2 1.09 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 5.44 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 2.39 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.60 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 11.97 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 4.89 1.58 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 2.00000 -0.70383 18(g) 2. BD ( 2) N 1 - C 2 2.00000 -0.01696 3. BD ( 3) N 1 - C 2 2.00000 -0.01696 4. CR ( 1) N 1 1.99970 -13.76821 18(v) 5. CR ( 1) C 2 1.99967 -9.70216 8(v) 6. LP ( 1) N 1 1.98713 -0.21568 18(v),12(g) 7. LP ( 1) C 2 1.99615 -0.11375 8(v) 8. RY*( 1) N 1 0.00406 1.46338 9. RY*( 2) N 1 0.00006 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13211 15. RY*( 8) N 1 0.00000 2.13211 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.01316 0.91597 19. RY*( 2) C 2 0.00006 1.22578 20. RY*( 3) C 2 0.00001 2.63967 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16436 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61703 25. RY*( 8) C 2 0.00000 2.61703 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00000 0.85339 28. BD*( 1) N 1 - C 2 0.00000 1.18795 29. BD*( 2) N 1 - C 2 0.00000 0.39935 30. BD*( 3) N 1 - C 2 0.00000 0.39935 ------------------------------- Total Lewis 13.98265 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01735 ( 0.1239%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RB3LYP|6-31G(d,p)|C1N1(1-)|BY1517| 22-Feb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||CN- optimization||-1,1|N,0.,0.,0.522808 5844|C,0.,0.,-0.6612701244||Version=EM64W-G09RevD.01|State=1-SG|HF=-92 .8245315|RMSD=2.574e-009|RMSF=1.031e-007|Dipole=0.,0.,0.2059991|Quadru pole=1.2001432,1.2001432,-2.4002865,0.,0.,0.|PG=C*V [C*(C1N1)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:24:24 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" ---------------- CN- optimization ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5228085844 C,0,0.,0.,-0.6612701244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.522809 2 6 0 0.000000 0.000000 -0.661270 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546498 2 6 0 0.000000 0.000000 -0.637581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7796923 55.7796923 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.7702410295 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.35D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\CN-\BYan_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315334 A.U. after 1 cycles NFock= 1 Conv=0.29D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970387. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 2.30D+01 3.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 1.36D+01 1.99D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 8.87D-02 1.14D-01. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 1.12D-03 2.08D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.25D-06 3.98D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.12D-09 1.55D-05. 2 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D-12 4.45D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 13.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Alpha occ. eigenvalues -- -0.01696 0.01857 Alpha virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Alpha virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Alpha virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66832 2.89719 2.89719 Alpha virt. eigenvalues -- 3.18396 3.94758 4.29908 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 1 1 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 2 2S 0.03450 -0.00035 0.37608 0.25745 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.46196 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00135 0.00052 -0.18405 0.35877 0.00000 6 3S 0.00466 0.00053 0.35043 0.46752 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.32302 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00055 0.00100 -0.03883 0.23676 0.00000 10 4XX -0.00824 -0.00019 -0.01403 -0.00320 0.00000 11 4YY -0.00824 -0.00019 -0.01403 -0.00320 0.00000 12 4ZZ -0.00742 -0.00070 0.00653 -0.04142 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02691 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00011 0.99260 -0.13967 0.15305 0.00000 17 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.34580 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00038 0.00225 0.21478 0.03685 0.00000 21 3S -0.00154 -0.00483 0.12166 -0.36238 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.22829 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 25 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 26 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 27 4ZZ -0.00079 -0.00874 0.01820 0.02779 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03034 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.01696 0.01857 0.35435 0.35435 0.59206 1 1 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 2 2S 0.00000 -0.00528 0.00000 0.00000 0.17365 3 2PX 0.00000 0.00000 0.00000 -0.41030 0.00000 4 2PY 0.46196 0.00000 -0.41030 0.00000 0.00000 5 2PZ 0.00000 0.36801 0.00000 0.00000 -0.07301 6 3S 0.00000 0.14577 0.00000 0.00000 3.34786 7 3PX 0.00000 0.00000 0.00000 -0.61611 0.00000 8 3PY 0.32302 0.00000 -0.61611 0.00000 0.00000 9 3PZ 0.00000 0.24521 0.00000 0.00000 -1.60915 10 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03451 11 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03451 12 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00804 0.00000 15 4YZ -0.02691 0.00000 -0.00804 0.00000 0.00000 16 2 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 17 2S 0.00000 0.11919 0.00000 0.00000 0.07051 18 2PX 0.00000 0.00000 0.00000 0.41687 0.00000 19 2PY 0.34580 0.00000 0.41687 0.00000 0.00000 20 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 21 3S 0.00000 0.59242 0.00000 0.00000 -3.24010 22 3PX 0.00000 0.00000 0.00000 0.73657 0.00000 23 3PY 0.22829 0.00000 0.73657 0.00000 0.00000 24 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58735 25 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 26 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 27 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01359 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.01382 0.00000 30 4YZ 0.03034 0.00000 -0.01382 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84601 0.84601 0.88515 0.94032 1.06380 1 1 N 1S 0.00000 0.00000 0.04081 0.04331 0.00000 2 2S 0.00000 0.00000 -0.28680 -0.01810 0.00000 3 2PX 0.00000 -0.21950 0.00000 0.00000 -0.96831 4 2PY -0.21950 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.35652 -0.34914 0.00000 6 3S 0.00000 0.00000 -0.36746 -0.42830 0.00000 7 3PX 0.00000 0.09626 0.00000 0.00000 1.30772 8 3PY 0.09626 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.05799 1.22077 0.00000 10 4XX 0.00000 0.00000 -0.06415 -0.03398 0.00000 11 4YY 0.00000 0.00000 -0.06415 -0.03398 0.00000 12 4ZZ 0.00000 0.00000 -0.06390 0.02541 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08229 0.00000 0.00000 0.00439 15 4YZ 0.08229 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 17 2S 0.00000 0.00000 -0.66571 1.24443 0.00000 18 2PX 0.00000 -1.01601 0.00000 0.00000 0.33267 19 2PY -1.01601 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.74456 0.13385 0.00000 21 3S 0.00000 0.00000 1.69537 -0.48024 0.00000 22 3PX 0.00000 1.04031 0.00000 0.00000 -0.76086 23 3PY 1.04031 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.26476 0.08387 0.00000 25 4XX 0.00000 0.00000 -0.07908 0.07137 0.00000 26 4YY 0.00000 0.00000 -0.07908 0.07137 0.00000 27 4ZZ 0.00000 0.00000 -0.03828 0.15998 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03804 0.00000 0.00000 -0.07052 30 4YZ -0.03804 0.00000 0.00000 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4YY -0.00099 -0.01108 0.00000 0.00000 0.00000 27 4ZZ -0.00064 -0.01062 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.99422 22 3PX 0.00000 0.10423 23 3PY 0.00000 0.00000 0.10423 24 3PZ 0.00000 0.00000 0.00000 0.11204 25 4XX -0.00706 0.00000 0.00000 0.00000 0.00105 26 4YY -0.00706 0.00000 0.00000 0.00000 0.00035 27 4ZZ -0.03313 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00105 27 4ZZ 0.00000 0.00431 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 Gross orbital populations: 1 1 1 N 1S 1.99268 2 2S 0.82229 3 2PX 0.67574 4 2PY 0.67574 5 2PZ 0.95242 6 3S 0.99976 7 3PX 0.52583 8 3PY 0.52583 9 3PZ 0.44820 10 4XX -0.01948 11 4YY -0.01948 12 4ZZ -0.01412 13 4XY 0.00000 14 4XZ 0.00931 15 4YZ 0.00931 16 2 C 1S 1.99259 17 2S 0.73395 18 2PX 0.44373 19 2PY 0.44373 20 2PZ 0.83899 21 3S 1.06357 22 3PX 0.33208 23 3PY 0.33208 24 3PZ 0.26954 25 4XX -0.02431 26 4YY -0.02431 27 4ZZ -0.01229 28 4XY 0.00000 29 4XZ 0.01330 30 4YZ 0.01330 Condensed to atoms (all electrons): 1 2 1 N 6.816334 0.767708 2 C 0.767708 5.648250 Mulliken charges: 1 1 N -0.584042 2 C -0.415958 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.584042 2 C -0.415958 APT charges: 1 1 N -0.552665 2 C -0.447335 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.552665 2 C -0.447335 Electronic spatial extent (au): = 48.4586 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7394 YYZZ= -9.7394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877024102950D+01 E-N=-2.589639070976D+02 KE= 9.215883749776D+01 Symmetry A1 KE= 8.682215902047D+01 Symmetry A2 KE= 1.651008759243D-50 Symmetry B1 KE= 2.668339238646D+00 Symmetry B2 KE= 2.668339238646D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003927 21.962455 2 O -9.867195 15.880003 3 O -0.561953 2.211909 4 O -0.106256 1.902154 5 O -0.016957 1.334170 6 O -0.016957 1.334170 7 O 0.018568 1.454558 8 V 0.354353 1.420209 9 V 0.354353 1.420209 10 V 0.592058 1.093418 11 V 0.846014 2.098119 12 V 0.846014 2.098119 13 V 0.885154 2.094034 14 V 0.940320 1.728010 15 V 1.063797 2.829023 16 V 1.063797 2.829023 17 V 1.132554 3.342065 18 V 1.538824 2.688770 19 V 1.863063 2.609552 20 V 1.863063 2.609552 21 V 1.884350 2.836302 22 V 1.884350 2.836302 23 V 2.280114 3.049903 24 V 2.280114 3.049903 25 V 2.668317 3.914485 26 V 2.897189 3.820309 27 V 2.897189 3.820309 28 V 3.183960 5.432522 29 V 3.947581 9.571559 30 V 4.299076 9.748780 Total kinetic energy from orbitals= 9.215883749776D+01 Exact polarizability: 9.554 0.000 9.554 0.000 0.000 19.905 Approx polarizability: 13.005 0.000 13.005 0.000 0.000 38.374 ******************************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: CN- optimization Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -13.76719 2 N 1 S Val( 2S) 1.61205 -0.31599 3 N 1 S Ryd( 3S) 0.01121 1.54603 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 1.25397 0.13740 6 N 1 px Ryd( 3p) 0.00001 1.04352 7 N 1 py Val( 2p) 1.25397 0.13740 8 N 1 py Ryd( 3p) 0.00001 1.04352 9 N 1 pz Val( 2p) 1.60336 0.08565 10 N 1 pz Ryd( 3p) 0.00406 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00384 2.13255 13 N 1 dyz Ryd( 3d) 0.00384 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00838 2.76368 16 C 2 S Cor( 1S) 1.99967 -9.70178 17 C 2 S Val( 2S) 1.56825 -0.05628 18 C 2 S Ryd( 3S) 0.02884 1.02283 19 C 2 S Ryd( 4S) 0.00003 4.22237 20 C 2 px Val( 2p) 0.74076 0.24318 21 C 2 px Ryd( 3p) 0.00013 0.85084 22 C 2 py Val( 2p) 0.74076 0.24318 23 C 2 py Ryd( 3p) 0.00013 0.85084 24 C 2 pz Val( 2p) 1.14629 0.34162 25 C 2 pz Ryd( 3p) 0.01717 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00129 2.62125 28 C 2 dyz Ryd( 3d) 0.00129 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00098 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75440 1.99970 5.72334 0.03136 7.75440 C 2 -0.24560 1.99967 4.19606 0.04987 6.24560 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) 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 13.98265 0.01735 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 9.98328 ( 99.833% of 10) ================== ============================ Total Lewis 13.98265 ( 99.876% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01735 ( 0.124% of 14) ================== ============================ Total non-Lewis 0.01735 ( 0.124% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (2.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (1.99970) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99967) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98713) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (1.99615) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00406) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00006) RY*( 2) N 1 s( 49.48%)p 0.86( 42.63%)d 0.16( 7.89%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.01316) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00006) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00001) RY*( 3) C 2 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) C 2 -- -- 180.0 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) N 1 - C 2 / 18. RY*( 1) C 2 1.09 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 5.44 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 2.39 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.60 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 11.97 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 4.89 1.58 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 2.00000 -0.70383 18(g) 2. BD ( 2) N 1 - C 2 2.00000 -0.01696 3. BD ( 3) N 1 - C 2 2.00000 -0.01696 4. CR ( 1) N 1 1.99970 -13.76821 18(v) 5. CR ( 1) C 2 1.99967 -9.70216 8(v) 6. LP ( 1) N 1 1.98713 -0.21568 18(v),12(g) 7. LP ( 1) C 2 1.99615 -0.11375 8(v) 8. RY*( 1) N 1 0.00406 1.46338 9. RY*( 2) N 1 0.00006 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13211 15. RY*( 8) N 1 0.00000 2.13211 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.01316 0.91597 19. RY*( 2) C 2 0.00006 1.22578 20. RY*( 3) C 2 0.00001 2.63967 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16436 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61703 25. RY*( 8) C 2 0.00000 2.61703 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00000 0.85339 28. BD*( 1) N 1 - C 2 0.00000 1.18795 29. BD*( 2) N 1 - C 2 0.00000 0.39935 30. BD*( 3) N 1 - C 2 0.00000 0.39935 ------------------------------- Total Lewis 13.98265 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01735 ( 0.1239%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1731 -3.1731 -0.0014 -0.0010 -0.0010 2139.2308 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0455865 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 2139.2308 Red. masses -- 12.8481 Frc consts -- 34.6422 IR Inten -- 7.7521 Atom AN X Y Z 1 7 0.00 0.00 0.65 2 6 0.00 0.00 -0.76 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Molecular mass: 26.00307 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 32.35481 32.35481 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) 2.67700 Rotational constant (GHZ): 55.779692 Zero-point vibrational energy 12795.4 (Joules/Mol) 3.05818 (Kcal/Mol) Vibrational temperatures: 3077.87 (Kelvin) Zero-point correction= 0.004874 (Hartree/Particle) Thermal correction to Energy= 0.007234 Thermal correction to Enthalpy= 0.008178 Thermal correction to Gibbs Free Energy= -0.014180 Sum of electronic and zero-point Energies= -92.819658 Sum of electronic and thermal Energies= -92.817297 Sum of electronic and thermal Enthalpies= -92.816353 Sum of electronic and thermal Free Energies= -92.838711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.540 4.975 47.056 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.703 Rotational 0.592 1.987 11.353 Vibrational 3.058 0.007 0.001 Q Log10(Q) Ln(Q) Total Bot 0.332760D+07 6.522131 15.017762 Total V=0 0.580488D+09 8.763793 20.179379 Vib (Bot) 0.573261D-02 -2.241647 -5.161584 Vib (V=0) 0.100003D+01 0.000014 0.000033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521185D+07 6.716992 15.466446 Rotational 0.111375D+03 2.046786 4.712900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000176 2 6 0.000000000 0.000000000 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000176 RMS 0.000000101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000176 RMS 0.000000176 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.11915 ITU= 0 Eigenvalues --- 1.11915 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000011 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 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.376128D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|C1N1(1-)|BY1517| 22-Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||CN- optimization||-1,1|N,0.,0.,0.5228085844|C,0.,0.,- 0.6612701244||Version=EM64W-G09RevD.01|State=1-SG|HF=-92.8245315|RMSD= 2.883e-010|RMSF=1.013e-007|ZeroPoint=0.0048735|Thermal=0.0072343|Dipol e=0.,0.,0.2059992|DipoleDeriv=-0.4463968,0.,0.,0.,-0.4463968,0.,0.,0., -0.7652014,-0.5536032,0.,0.,0.,-0.5536032,0.,0.,0.,-0.2347986|Polar=9. 5539321,0.,9.5539321,0.,0.,19.9045637|PG=C*V [C*(C1N1)]|NImag=0||-0.00 000246,0.,-0.00000246,0.,0.,1.11914579,0.00000246,0.,0.,-0.00000246,0. ,0.00000246,0.,0.,-0.00000246,0.,0.,-1.11914579,0.,0.,1.11914579||0.,0 .,-0.00000018,0.,0.,0.00000018|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:24:35 2018.