Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359173/Gau-15920.inp" -scrdir="/scratch/webmo-13362/359173/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15921. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------------- Ethyne (C2H2) Acetylene ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. -1.2177 H 0. 0. -2.2839 H 0. 0. 1.06621 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 -1.217696 3 1 0 0.000000 0.000000 -2.283902 4 1 0 0.000000 0.000000 1.066206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.217696 0.000000 3 H 2.283902 1.066206 0.000000 4 H 1.066206 2.283902 3.350108 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.608848 2 6 0 0.000000 0.000000 -0.608848 3 1 0 0.000000 0.000000 -1.675054 4 1 0 0.000000 0.000000 1.675054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.7286435 34.7286435 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.5387692637 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.56D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1033358. 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(RHF) = -76.8153869151 A.U. after 9 cycles NFock= 9 Conv=0.72D-09 -V/T= 2.0037 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.13247642D+02 Fully in-core method, ICMem= 6446531. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1251358757D-01 E2= -0.3053313351D-01 alpha-beta T2 = 0.7708218817D-01 E2= -0.1903403184D+00 beta-beta T2 = 0.1251358757D-01 E2= -0.3053313351D-01 ANorm= 0.1049813966D+01 E2 = -0.2514065854D+00 EUMP2 = -0.77066793500520D+02 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.24437 -11.24100 -1.01505 -0.76112 -0.66950 Alpha occ. eigenvalues -- -0.39690 -0.39690 Alpha virt. eigenvalues -- 0.21239 0.21239 0.24636 0.29476 0.60985 Alpha virt. eigenvalues -- 0.64702 0.74971 0.74971 0.90319 0.90319 Alpha virt. eigenvalues -- 0.93878 1.04572 1.28345 1.52947 1.74253 Alpha virt. eigenvalues -- 1.78495 1.78495 1.82080 1.82080 2.24264 Alpha virt. eigenvalues -- 2.24264 2.76142 2.80968 2.80968 3.55792 Alpha virt. eigenvalues -- 4.54854 4.76018 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -11.24437 -11.24100 -1.01505 -0.76112 -0.66950 1 1 C 1S 0.70350 0.70443 -0.17019 -0.10750 -0.00016 2 2S 0.01821 0.01969 0.31567 0.22201 0.00928 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 0.00031 -0.00038 -0.14505 0.19910 0.38319 6 3S -0.00364 -0.01405 0.24626 0.08402 0.05284 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00090 0.00534 0.00942 0.17230 0.11050 10 4XX -0.00211 -0.00176 -0.01209 -0.00935 0.00094 11 4YY -0.00211 -0.00176 -0.01209 -0.00935 0.00094 12 4ZZ -0.00054 -0.00067 0.02435 0.03867 0.01487 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 0.70350 -0.70443 -0.17019 0.10750 -0.00016 17 2S 0.01821 -0.01969 0.31567 -0.22201 0.00928 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 -0.00031 -0.00038 0.14505 0.19910 -0.38319 21 3S -0.00364 0.01405 0.24626 -0.08402 0.05284 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 0.00090 0.00534 -0.00942 0.17230 -0.11050 25 4XX -0.00211 0.00176 -0.01209 0.00935 0.00094 26 4YY -0.00211 0.00176 -0.01209 0.00935 0.00094 27 4ZZ -0.00054 0.00067 0.02435 -0.03867 0.01487 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00069 0.00061 0.07307 -0.21034 0.21776 32 2S 0.00156 -0.00007 -0.00150 -0.07799 0.14468 33 4 H 1S -0.00069 -0.00061 0.07307 0.21034 0.21776 34 2S 0.00156 0.00007 -0.00150 0.07799 0.14468 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.39690 -0.39690 0.21239 0.21239 0.24636 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08747 2 2S 0.00000 0.00000 0.00000 0.00000 0.20078 3 2PX 0.00000 0.39599 0.00000 0.33474 0.00000 4 2PY 0.39599 0.00000 0.33474 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07614 6 3S 0.00000 0.00000 0.00000 0.00000 -0.90835 7 3PX 0.00000 0.27445 0.00000 0.80952 0.00000 8 3PY 0.27445 0.00000 0.80952 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 2.22883 10 4XX 0.00000 0.00000 0.00000 0.00000 0.01041 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01041 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02904 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02551 0.00000 0.03227 0.00000 15 4YZ -0.02551 0.00000 0.03227 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.08747 17 2S 0.00000 0.00000 0.00000 0.00000 -0.20078 18 2PX 0.00000 0.39599 0.00000 -0.33474 0.00000 19 2PY 0.39599 0.00000 -0.33474 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.07614 21 3S 0.00000 0.00000 0.00000 0.00000 0.90835 22 3PX 0.00000 0.27445 0.00000 -0.80952 0.00000 23 3PY 0.27445 0.00000 -0.80952 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 2.22883 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.01041 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01041 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02904 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02551 0.00000 0.03227 0.00000 30 4YZ 0.02551 0.00000 0.03227 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.08075 32 2S 0.00000 0.00000 0.00000 0.00000 2.09319 33 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.08075 34 2S 0.00000 0.00000 0.00000 0.00000 -2.09319 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.29476 0.60985 0.64702 0.74971 0.74971 1 1 C 1S 0.04671 -0.12337 0.01126 0.00000 0.00000 2 2S -0.00348 -0.08469 0.73485 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.70629 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70629 5 2PZ -0.25500 -0.18302 -0.18827 0.00000 0.00000 6 3S -1.42360 6.67245 -0.48506 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.64202 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.64202 9 3PZ -0.87523 -5.21869 0.50872 0.00000 0.00000 10 4XX 0.00151 0.00245 0.03347 0.00000 0.00000 11 4YY 0.00151 0.00245 0.03347 0.00000 0.00000 12 4ZZ 0.00939 -0.05902 0.12123 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.07056 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.07056 16 2 C 1S 0.04671 0.12337 0.01126 0.00000 0.00000 17 2S -0.00348 0.08469 0.73485 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.70629 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.70629 20 2PZ 0.25500 -0.18302 0.18827 0.00000 0.00000 21 3S -1.42360 -6.67245 -0.48506 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.64202 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.64202 24 3PZ 0.87523 -5.21869 -0.50872 0.00000 0.00000 25 4XX 0.00151 -0.00245 0.03347 0.00000 0.00000 26 4YY 0.00151 -0.00245 0.03347 0.00000 0.00000 27 4ZZ 0.00939 0.05902 0.12123 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.07056 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.07056 31 3 H 1S 0.01645 0.37118 0.36063 0.00000 0.00000 32 2S 1.76538 -2.24563 -0.52208 0.00000 0.00000 33 4 H 1S 0.01645 -0.37118 0.36063 0.00000 0.00000 34 2S 1.76538 2.24563 -0.52208 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.90319 0.90319 0.93878 1.04572 1.28345 1 1 C 1S 0.00000 0.00000 0.02704 0.01569 -0.01272 2 2S 0.00000 0.00000 -0.63498 -0.52693 0.61882 3 2PX -0.82865 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.82865 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.40256 -0.68375 -0.03173 6 3S 0.00000 0.00000 -4.31095 2.37008 0.17211 7 3PX 1.12946 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.12946 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 5.69372 2.26176 1.10210 10 4XX 0.00000 0.00000 -0.02694 -0.07319 0.07189 11 4YY 0.00000 0.00000 -0.02694 -0.07319 0.07189 12 4ZZ 0.00000 0.00000 -0.21123 -0.01466 -0.04153 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.05519 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.05519 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.02704 0.01569 -0.01272 17 2S 0.00000 0.00000 0.63498 -0.52693 0.61882 18 2PX 0.82865 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.82865 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.40256 0.68375 0.03173 21 3S 0.00000 0.00000 4.31095 2.37008 0.17211 22 3PX -1.12946 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -1.12946 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 5.69372 -2.26176 -1.10210 25 4XX 0.00000 0.00000 0.02694 -0.07319 0.07189 26 4YY 0.00000 0.00000 0.02694 -0.07319 0.07189 27 4ZZ 0.00000 0.00000 0.21123 -0.01466 -0.04153 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.05519 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.05519 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.22947 0.03402 -0.87274 32 2S 0.00000 0.00000 2.56615 -2.03520 -0.10094 33 4 H 1S 0.00000 0.00000 -0.22947 0.03402 -0.87274 34 2S 0.00000 0.00000 -2.56615 -2.03520 -0.10094 21 22 23 24 25 (SGU)--V (SGU)--V (PIU)--V (PIU)--V (DLTG)-- Eigenvalues -- 1.52947 1.74253 1.78495 1.78495 1.82080 1 1 C 1S 0.01321 -0.04986 0.00000 0.00000 0.00000 2 2S -0.86726 -1.18765 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.23777 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.23777 0.00000 5 2PZ 0.85497 -0.20371 0.00000 0.00000 0.00000 6 3S 4.37647 13.24764 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.07080 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.07080 0.00000 9 3PZ -2.98659 -9.39985 0.00000 0.00000 0.00000 10 4XX -0.12307 -0.09965 0.00000 0.00000 0.00000 11 4YY -0.12307 -0.09965 0.00000 0.00000 0.00000 12 4ZZ 0.23022 0.23453 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.66807 14 4XZ 0.00000 0.00000 0.60749 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.60749 0.00000 16 2 C 1S -0.01321 0.04986 0.00000 0.00000 0.00000 17 2S 0.86726 1.18765 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.23777 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.23777 0.00000 20 2PZ 0.85497 -0.20371 0.00000 0.00000 0.00000 21 3S -4.37647 -13.24764 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.07080 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.07080 0.00000 24 3PZ -2.98659 -9.39985 0.00000 0.00000 0.00000 25 4XX 0.12307 0.09965 0.00000 0.00000 0.00000 26 4YY 0.12307 0.09965 0.00000 0.00000 0.00000 27 4ZZ -0.23022 -0.23453 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.66807 29 4XZ 0.00000 0.00000 -0.60749 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-0.00261 0.04147 0.00000 0.00000 0.08821 32 2S -0.00133 0.01774 0.00000 0.00000 0.03788 33 4 H 1S 0.00000 -0.00017 0.00000 0.00000 -0.00055 34 2S 0.00019 -0.00269 0.00000 0.00000 -0.00721 21 22 23 24 25 21 3S 0.14142 22 3PX 0.00000 0.15065 23 3PY 0.00000 0.00000 0.15065 24 3PZ 0.00000 0.00000 0.00000 0.08403 25 4XX -0.00464 0.00000 0.00000 0.00000 0.00048 26 4YY -0.00464 0.00000 0.00000 0.00000 0.00016 27 4ZZ 0.01265 0.00000 0.00000 0.00000 -0.00043 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.03648 0.00000 0.00000 0.06301 -0.00066 32 2S 0.01977 0.00000 0.00000 0.03403 -0.00042 33 4 H 1S 0.00126 0.00000 0.00000 0.00350 0.00000 34 2S 0.00031 0.00000 0.00000 -0.00189 0.00009 26 27 28 29 30 26 4YY 0.00048 27 4ZZ -0.00043 0.00462 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00130 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 31 3 H 1S -0.00066 0.01248 0.00000 0.00000 0.00000 32 2S -0.00042 0.00451 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 34 2S 0.00009 -0.00018 0.00000 0.00000 0.00000 31 32 33 34 31 3 H 1S 0.19401 32 2S 0.06293 0.05404 33 4 H 1S 0.00000 0.00011 0.19401 34 2S 0.00011 0.00117 0.06293 0.05404 Gross orbital populations: 1 1 1 C 1S 1.99653 2 2S 0.67176 3 2PX 0.55586 4 2PY 0.55586 5 2PZ 0.78907 6 3S 0.47880 7 3PX 0.43483 8 3PY 0.43483 9 3PZ 0.31784 10 4XX -0.01855 11 4YY -0.01855 12 4ZZ 0.06562 13 4XY 0.00000 14 4XZ 0.00931 15 4YZ 0.00931 16 2 C 1S 1.99653 17 2S 0.67176 18 2PX 0.55586 19 2PY 0.55586 20 2PZ 0.78907 21 3S 0.47880 22 3PX 0.43483 23 3PY 0.43483 24 3PZ 0.31784 25 4XX -0.01855 26 4YY -0.01855 27 4ZZ 0.06562 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 31 3 H 1S 0.49875 32 2S 0.21874 33 4 H 1S 0.49875 34 2S 0.21874 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.844642 1.095674 -0.007288 0.349482 2 C 1.095674 4.844642 0.349482 -0.007288 3 H -0.007288 0.349482 0.373913 0.001383 4 H 0.349482 -0.007288 0.001383 0.373913 Mulliken charges: 1 1 C -0.282510 2 C -0.282510 3 H 0.282510 4 H 0.282510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 60.7569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4843 YY= -13.4843 ZZ= -6.4314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3510 YY= -2.3510 ZZ= 4.7019 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3426 YYYY= -14.3426 ZZZZ= -35.8676 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7809 XXZZ= -11.9014 YYZZ= -11.9014 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.453876926372D+01 E-N=-2.277943926733D+02 KE= 7.653575171940D+01 Symmetry AG KE= 3.789777121024D+01 Symmetry B1G KE= 9.461001756193D-35 Symmetry B2G KE= 3.894998613799D-33 Symmetry B3G KE= 2.637636930351D-33 Symmetry AU KE= 2.376937236886D-34 Symmetry B1U KE= 3.445269906300D+01 Symmetry B2U KE= 2.092640723076D+00 Symmetry B3U KE= 2.092640723076D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -11.244367 15.983282 2 (SGU)--O -11.240998 16.023336 3 (SGG)--O -1.015046 1.764358 4 (SGU)--O -0.761123 1.203014 5 (SGG)--O -0.669505 1.201245 6 (PIU)--O -0.396898 1.046320 7 (PIU)--O -0.396898 1.046320 8 (PIG)--V 0.212390 1.024944 9 (PIG)--V 0.212390 1.024944 10 (SGU)--V 0.246364 0.888954 11 (SGG)--V 0.294757 0.829498 12 (SGU)--V 0.609853 1.652578 13 (SGG)--V 0.647023 1.332460 14 (PIU)--V 0.749713 1.921547 15 (PIU)--V 0.749713 1.921547 16 (PIG)--V 0.903192 2.514224 17 (PIG)--V 0.903192 2.514224 18 (SGU)--V 0.938778 1.762015 19 (SGG)--V 1.045720 2.208999 20 (SGG)--V 1.283453 2.316427 21 (SGU)--V 1.529467 3.842060 22 (SGU)--V 1.742529 2.636888 23 (PIU)--V 1.784948 2.780244 24 (PIU)--V 1.784948 2.780244 25 (DLTG)--V 1.820804 2.618093 26 (DLTG)--V 1.820804 2.618093 27 (DLTU)--V 2.242643 3.031643 28 (DLTU)--V 2.242643 3.031643 29 (SGG)--V 2.761416 4.134260 30 (PIG)--V 2.809677 3.798423 31 (PIG)--V 2.809677 3.798423 32 (SGU)--V 3.557915 6.013090 33 (SGG)--V 4.548538 9.776628 34 (SGU)--V 4.760181 10.162069 Total kinetic energy from orbitals= 7.653575171940D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Ethyne (C2H2) Acetylene Storage needed: 3688 in NPA, 4757 in NBO ( 33554328 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99874 -11.09213 2 C 1 S Val( 2S) 1.00967 -0.15637 3 C 1 S Ryd( 3S) 0.00320 1.29274 4 C 1 S Ryd( 4S) 0.00005 4.08890 5 C 1 px Val( 2p) 0.99826 -0.05275 6 C 1 px Ryd( 3p) 0.00001 0.80004 7 C 1 py Val( 2p) 0.99826 -0.05275 8 C 1 py Ryd( 3p) 0.00001 0.80004 9 C 1 pz Val( 2p) 1.23039 0.03366 10 C 1 pz Ryd( 3p) 0.00194 1.32180 11 C 1 dxy Ryd( 3d) 0.00000 2.03172 12 C 1 dxz Ryd( 3d) 0.00174 2.28422 13 C 1 dyz Ryd( 3d) 0.00174 2.28422 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.03172 15 C 1 dz2 Ryd( 3d) 0.00159 3.19448 16 C 2 S Cor( 1S) 1.99874 -11.09213 17 C 2 S Val( 2S) 1.00967 -0.15637 18 C 2 S Ryd( 3S) 0.00320 1.29274 19 C 2 S Ryd( 4S) 0.00005 4.08890 20 C 2 px Val( 2p) 0.99826 -0.05275 21 C 2 px Ryd( 3p) 0.00001 0.80004 22 C 2 py Val( 2p) 0.99826 -0.05275 23 C 2 py Ryd( 3p) 0.00001 0.80004 24 C 2 pz Val( 2p) 1.23039 0.03366 25 C 2 pz Ryd( 3p) 0.00194 1.32180 26 C 2 dxy Ryd( 3d) 0.00000 2.03172 27 C 2 dxz Ryd( 3d) 0.00174 2.28422 28 C 2 dyz Ryd( 3d) 0.00174 2.28422 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.03172 30 C 2 dz2 Ryd( 3d) 0.00159 3.19448 31 H 3 S Val( 1S) 0.75363 0.20208 32 H 3 S Ryd( 2S) 0.00078 0.63231 33 H 4 S Val( 1S) 0.75363 0.20208 34 H 4 S Ryd( 2S) 0.00078 0.63231 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24558 1.99874 4.23657 0.01027 6.24558 C 2 -0.24558 1.99874 4.23657 0.01027 6.24558 H 3 0.24558 0.00000 0.75363 0.00078 0.75442 H 4 0.24558 0.00000 0.75363 0.00078 0.75442 ======================================================================= * Total * 0.00000 3.99748 9.98041 0.02211 14.00000 Natural Population -------------------------------------------------------- Core 3.99748 ( 99.9371% of 4) Valence 9.98041 ( 99.8041% of 10) Natural Minimal Basis 13.97789 ( 99.8421% of 14) Natural Rydberg Basis 0.02211 ( 0.1579% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.23)3d( 0.01) C 2 [core]2S( 1.01)2p( 3.23)3d( 0.01) H 3 1S( 0.75) H 4 1S( 0.75) 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 13.96554 0.03446 2 5 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 3.99750 ( 99.938% of 4) Valence Lewis 9.96804 ( 99.680% of 10) ================== ============================ Total Lewis 13.96554 ( 99.754% of 14) ----------------------------------------------------- Valence non-Lewis 0.02526 ( 0.180% of 14) Rydberg non-Lewis 0.00920 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.03446 ( 0.246% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 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 0.9991 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0000 ( 50.00%) 0.7071* 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 0.9991 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 3. (1.99029) BD ( 3) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 51.78%)p 0.93( 48.16%)d 0.00( 0.06%) -0.0001 0.7191 -0.0261 0.0036 0.0000 0.0000 0.0000 0.0000 -0.6936 -0.0250 0.0000 0.0000 0.0000 0.0000 0.0239 ( 50.00%) 0.7071* C 2 s( 51.78%)p 0.93( 48.16%)d 0.00( 0.06%) -0.0001 0.7191 -0.0261 0.0036 0.0000 0.0000 0.0000 0.0000 0.6936 0.0250 0.0000 0.0000 0.0000 0.0000 0.0239 4. (1.98887) BD ( 1) C 1 - H 4 ( 62.30%) 0.7893* C 1 s( 48.10%)p 1.08( 51.80%)d 0.00( 0.09%) -0.0005 0.6933 0.0172 -0.0033 0.0000 0.0000 0.0000 0.0000 0.7197 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0306 ( 37.70%) 0.6140* H 4 s(100.00%) 1.0000 0.0035 5. (1.98887) BD ( 1) C 2 - H 3 ( 62.30%) 0.7893* C 2 s( 48.10%)p 1.08( 51.80%)d 0.00( 0.09%) 0.0005 -0.6933 -0.0172 0.0033 0.0000 0.0000 0.0000 0.0000 0.7197 -0.0112 0.0000 0.0000 0.0000 0.0000 -0.0306 ( 37.70%) 0.6140* H 3 s(100.00%) -1.0000 -0.0035 6. (1.99875) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99875) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.00374) RY*( 1) C 1 s( 63.31%)p 0.58( 36.69%)d 0.00( 0.01%) 0.0000 0.0213 0.7936 0.0537 0.0000 0.0000 0.0000 0.0000 -0.0295 0.6050 0.0000 0.0000 0.0000 0.0000 -0.0074 9. (0.00006) RY*( 2) C 1 s( 37.84%)p 1.47( 55.78%)d 0.17( 6.38%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 96.44%)p 0.04( 3.56%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) C 1 s( 2.52%)p 1.59( 4.01%)d37.02( 93.46%) 18. (0.00374) RY*( 1) C 2 s( 63.31%)p 0.58( 36.69%)d 0.00( 0.01%) 0.0000 0.0213 0.7936 0.0537 0.0000 0.0000 0.0000 0.0000 0.0295 -0.6050 0.0000 0.0000 0.0000 0.0000 -0.0074 19. (0.00006) RY*( 2) C 2 s( 37.84%)p 1.47( 55.78%)d 0.17( 6.38%) 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( 96.44%)p 0.04( 3.56%)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( 0.17%)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. (0.00001) RY*(10) C 2 s( 2.52%)p 1.59( 4.01%)d37.02( 93.46%) 28. (0.00079) RY*( 1) H 3 s(100.00%) -0.0035 1.0000 29. (0.00079) RY*( 1) H 4 s(100.00%) -0.0035 1.0000 30. (0.00000) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 31. (0.00000) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 32. (0.01303) BD*( 3) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 51.78%)p 0.93( 48.16%)d 0.00( 0.06%) -0.0001 0.7191 -0.0261 0.0036 0.0000 0.0000 0.0000 0.0000 -0.6936 -0.0250 0.0000 0.0000 0.0000 0.0000 0.0239 ( 50.00%) -0.7071* C 2 s( 51.78%)p 0.93( 48.16%)d 0.00( 0.06%) -0.0001 0.7191 -0.0261 0.0036 0.0000 0.0000 0.0000 0.0000 0.6936 0.0250 0.0000 0.0000 0.0000 0.0000 0.0239 33. (0.00611) BD*( 1) C 1 - H 4 ( 37.70%) 0.6140* C 1 s( 48.10%)p 1.08( 51.80%)d 0.00( 0.09%) 0.0005 -0.6933 -0.0172 0.0033 0.0000 0.0000 0.0000 0.0000 -0.7197 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0306 ( 62.30%) -0.7893* H 4 s(100.00%) -1.0000 -0.0035 34. (0.00611) BD*( 1) C 2 - H 3 ( 37.70%) 0.6140* C 2 s( 48.10%)p 1.08( 51.80%)d 0.00( 0.09%) -0.0005 0.6933 0.0172 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.7197 0.0112 0.0000 0.0000 0.0000 0.0000 0.0306 ( 62.30%) -0.7893* H 3 s(100.00%) 1.0000 0.0035 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) C 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 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 3. BD ( 3) C 1 - C 2 / 33. BD*( 1) C 1 - H 4 5.09 1.89 0.088 3. BD ( 3) C 1 - C 2 / 34. BD*( 1) C 2 - H 3 5.09 1.89 0.088 4. BD ( 1) C 1 - H 4 / 18. RY*( 1) C 2 5.11 2.29 0.097 4. BD ( 1) C 1 - H 4 / 32. BD*( 3) C 1 - C 2 9.79 2.13 0.129 4. BD ( 1) C 1 - H 4 / 34. BD*( 1) C 2 - H 3 5.03 1.56 0.079 5. BD ( 1) C 2 - H 3 / 8. RY*( 1) C 1 5.11 2.29 0.097 5. BD ( 1) C 2 - H 3 / 32. BD*( 3) C 1 - C 2 9.79 2.13 0.129 5. BD ( 1) C 2 - H 3 / 33. BD*( 1) C 1 - H 4 5.03 1.56 0.079 6. CR ( 1) C 1 / 18. RY*( 1) C 2 3.42 12.59 0.185 6. CR ( 1) C 1 / 29. RY*( 1) H 4 1.01 11.72 0.097 6. CR ( 1) C 1 / 32. BD*( 3) C 1 - C 2 2.77 12.43 0.166 6. CR ( 1) C 1 / 33. BD*( 1) C 1 - H 4 1.19 11.87 0.106 6. CR ( 1) C 1 / 34. BD*( 1) C 2 - H 3 5.43 11.87 0.227 7. CR ( 1) C 2 / 8. RY*( 1) C 1 3.42 12.59 0.185 7. CR ( 1) C 2 / 28. RY*( 1) H 3 1.01 11.72 0.097 7. CR ( 1) C 2 / 32. BD*( 3) C 1 - C 2 2.77 12.43 0.166 7. CR ( 1) C 2 / 33. BD*( 1) C 1 - H 4 5.43 11.87 0.227 7. CR ( 1) C 2 / 34. BD*( 1) C 2 - H 3 1.19 11.87 0.106 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2) 1. BD ( 1) C 1 - C 2 2.00000 -0.39690 2. BD ( 2) C 1 - C 2 2.00000 -0.39690 3. BD ( 3) C 1 - C 2 1.99029 -1.11525 33(g),34(g) 4. BD ( 1) C 1 - H 4 1.98887 -0.78822 32(g),18(v),34(v) 5. BD ( 1) C 2 - H 3 1.98887 -0.78822 32(g),8(v),33(v) 6. CR ( 1) C 1 1.99875 -11.09286 34(v),18(v),32(g),33(g) 29(v) 7. CR ( 1) C 2 1.99875 -11.09286 33(v),8(v),32(g),34(g),28(v) 8. RY*( 1) C 1 0.00374 1.50020 9. RY*( 2) C 1 0.00006 1.26930 10. RY*( 3) C 1 0.00000 0.80060 11. RY*( 4) C 1 0.00000 0.80060 12. RY*( 5) C 1 0.00000 4.06303 13. RY*( 6) C 1 0.00000 2.03172 14. RY*( 7) C 1 0.00000 2.27921 15. RY*( 8) C 1 0.00000 2.27921 16. RY*( 9) C 1 0.00000 2.03172 17. RY*( 10) C 1 0.00001 3.04907 18. RY*( 1) C 2 0.00374 1.50020 19. RY*( 2) C 2 0.00006 1.26930 20. RY*( 3) C 2 0.00000 0.80060 21. RY*( 4) C 2 0.00000 0.80060 22. RY*( 5) C 2 0.00000 4.06303 23. RY*( 6) C 2 0.00000 2.03172 24. RY*( 7) C 2 0.00000 2.27921 25. RY*( 8) C 2 0.00000 2.27921 26. RY*( 9) C 2 0.00000 2.03172 27. RY*( 10) C 2 0.00001 3.04907 28. RY*( 1) H 3 0.00079 0.63016 29. RY*( 1) H 4 0.00079 0.63016 30. BD*( 1) C 1 - C 2 0.00000 0.30031 31. BD*( 2) C 1 - C 2 0.00000 0.30031 32. BD*( 3) C 1 - C 2 0.01303 1.33885 33. BD*( 1) C 1 - H 4 0.00611 0.77499 34. BD*( 1) C 2 - H 3 0.00611 0.77499 ------------------------------- Total Lewis 13.96554 ( 99.7539%) Valence non-Lewis 0.02526 ( 0.1804%) Rydberg non-Lewis 0.00920 ( 0.0657%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H2\ZDANOVSKAIA\06-Apr-2019\ 0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Et hyne (C2H2) Acetylene\\0,1\C,0,0.,0.,0.\C,0,0.,0.,-1.217696\H,0,0.,0., -2.283902\H,0,0.,0.,1.066206\\Version=EM64L-G09RevD.01\State=1-SGG\HF= -76.8153869\MP2=-77.0667935\RMSD=7.162e-10\PG=D*H [C*(H1C1.C1H1)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:19:53 2019.