Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5660. 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-Mar-2019 ****************************************** %chk=H:\1styearlab\ach2718_c2h2_optimisation1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- ethyne optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.6006 H 0. 0. -1.6706 C 0. 0. 0.6006 H 0. 0. 1.6706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.2012 estimate D2E/DX2 ! ! R3 R(3,4) 1.07 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,3,4,-1,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! ! A4 L(1,3,4,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.600600 2 1 0 0.000000 0.000000 -1.670600 3 6 0 0.000000 0.000000 0.600600 4 1 0 0.000000 0.000000 1.670600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.201200 2.271200 0.000000 4 H 2.271200 3.341200 1.070000 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 0.600600 2 1 0 0.000000 0.000000 1.670600 3 6 0 0.000000 0.000000 -0.600600 4 1 0 0.000000 0.000000 -1.670600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.3838100 35.3838100 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7484683839 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.43D-03 NBF= 11 1 4 4 1 11 4 4 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 1 11 4 4 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (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) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1227602. 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) = -77.3295038946 A.U. after 9 cycles NFock= 9 Conv=0.84D-09 -V/T= 2.0101 ********************************************************************** 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) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19143 -10.18895 -0.74328 -0.56242 -0.48933 Alpha occ. eigenvalues -- -0.28290 -0.28290 Alpha virt. eigenvalues -- 0.05198 0.05198 0.10531 0.14842 0.42797 Alpha virt. eigenvalues -- 0.47064 0.53227 0.53227 0.65512 0.65512 Alpha virt. eigenvalues -- 0.74612 0.80994 1.02150 1.20326 1.37946 Alpha virt. eigenvalues -- 1.37946 1.47755 1.54828 1.54828 1.93359 Alpha virt. eigenvalues -- 1.93359 1.94607 1.94607 2.24765 2.37893 Alpha virt. eigenvalues -- 2.37893 2.72712 3.02888 3.02888 3.34039 Alpha virt. eigenvalues -- 3.82696 4.57922 5.31941 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -10.19143 -10.18895 -0.74328 -0.56242 -0.48933 1 1 C 1S 0.70146 0.70234 -0.17523 -0.11324 0.00342 2 2S 0.03367 0.03563 0.33126 0.22678 0.00534 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 0.00070 -0.00079 -0.14917 0.20603 0.38787 6 3S -0.00372 -0.01649 0.25031 0.19678 0.00433 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 -0.00031 0.00677 0.02099 0.07032 0.05732 10 4XX -0.00743 -0.00703 -0.01661 -0.01059 0.00142 11 4YY -0.00743 -0.00703 -0.01661 -0.01059 0.00142 12 4ZZ -0.00565 -0.00506 0.00963 0.00531 0.00654 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00104 -0.00116 0.07788 0.21972 0.22532 17 2S 0.00096 -0.00051 -0.00260 0.12469 0.19769 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00062 0.00061 -0.00832 -0.01258 -0.00871 21 3 C 1S 0.70146 -0.70234 -0.17523 0.11324 0.00342 22 2S 0.03367 -0.03563 0.33126 -0.22678 0.00534 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00070 -0.00079 0.14917 0.20603 -0.38787 26 3S -0.00372 0.01649 0.25031 -0.19678 0.00433 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00031 0.00677 -0.02099 0.07032 -0.05732 30 4XX -0.00743 0.00703 -0.01661 0.01059 0.00142 31 4YY -0.00743 0.00703 -0.01661 0.01059 0.00142 32 4ZZ -0.00565 0.00506 0.00963 -0.00531 0.00654 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00104 0.00116 0.07788 -0.21972 0.22532 37 2S 0.00096 0.00051 -0.00260 -0.12469 0.19769 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ -0.00062 0.00061 0.00832 -0.01258 0.00871 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.28290 -0.28290 0.05198 0.05198 0.10531 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.10232 2 2S 0.00000 0.00000 0.00000 0.00000 -0.23705 3 2PX 0.41829 0.00000 0.41179 0.00000 0.00000 4 2PY 0.00000 0.41829 0.00000 0.41179 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09457 6 3S 0.00000 0.00000 0.00000 0.00000 0.35420 7 3PX 0.25233 0.00000 0.69990 0.00000 0.00000 8 3PY 0.00000 0.25233 0.00000 0.69990 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.62951 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00792 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00792 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.04338 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01784 0.00000 0.03046 0.00000 0.00000 15 4YZ 0.00000 -0.01784 0.00000 0.03046 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.12922 17 2S 0.00000 0.00000 0.00000 0.00000 1.76975 18 3PX 0.01127 0.00000 0.02408 0.00000 0.00000 19 3PY 0.00000 0.01127 0.00000 0.02408 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01280 21 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10232 22 2S 0.00000 0.00000 0.00000 0.00000 0.23705 23 2PX 0.41829 0.00000 -0.41179 0.00000 0.00000 24 2PY 0.00000 0.41829 0.00000 -0.41179 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09457 26 3S 0.00000 0.00000 0.00000 0.00000 -0.35420 27 3PX 0.25233 0.00000 -0.69990 0.00000 0.00000 28 3PY 0.00000 0.25233 0.00000 -0.69990 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -1.62951 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00792 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00792 32 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.04338 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.01784 0.00000 0.03046 0.00000 0.00000 35 4YZ 0.00000 0.01784 0.00000 0.03046 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12922 37 2S 0.00000 0.00000 0.00000 0.00000 -1.76975 38 3PX 0.01127 0.00000 -0.02408 0.00000 0.00000 39 3PY 0.00000 0.01127 0.00000 -0.02408 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.01280 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.14842 0.42797 0.47064 0.53227 0.53227 1 1 C 1S 0.04905 -0.11317 0.00591 0.00000 0.00000 2 2S -0.03249 -0.05884 0.70348 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.69539 4 2PY 0.00000 0.00000 0.00000 0.69539 0.00000 5 2PZ -0.30906 -0.21593 -0.18534 0.00000 0.00000 6 3S -1.27547 6.34681 -0.30640 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.64941 8 3PY 0.00000 0.00000 0.00000 -0.64941 0.00000 9 3PZ -0.73504 -4.96420 0.62119 0.00000 0.00000 10 4XX -0.00037 0.00686 0.01934 0.00000 0.00000 11 4YY -0.00037 0.00686 0.01934 0.00000 0.00000 12 4ZZ 0.01612 -0.10517 0.12228 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 -0.06058 15 4YZ 0.00000 0.00000 0.00000 -0.06058 0.00000 16 2 H 1S 0.06639 -0.38440 0.38532 0.00000 0.00000 17 2S 1.58534 2.27528 -0.69932 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00086 19 3PY 0.00000 0.00000 0.00000 0.00086 0.00000 20 3PZ 0.00834 -0.02548 0.01450 0.00000 0.00000 21 3 C 1S 0.04905 0.11317 0.00591 0.00000 0.00000 22 2S -0.03249 0.05884 0.70348 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.69539 24 2PY 0.00000 0.00000 0.00000 0.69539 0.00000 25 2PZ 0.30906 -0.21593 0.18534 0.00000 0.00000 26 3S -1.27547 -6.34681 -0.30640 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.64941 28 3PY 0.00000 0.00000 0.00000 -0.64941 0.00000 29 3PZ 0.73504 -4.96420 -0.62119 0.00000 0.00000 30 4XX -0.00037 -0.00686 0.01934 0.00000 0.00000 31 4YY -0.00037 -0.00686 0.01934 0.00000 0.00000 32 4ZZ 0.01612 0.10517 0.12228 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.06058 35 4YZ 0.00000 0.00000 0.00000 0.06058 0.00000 36 4 H 1S 0.06639 0.38440 0.38532 0.00000 0.00000 37 2S 1.58534 -2.27528 -0.69932 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00086 39 3PY 0.00000 0.00000 0.00000 0.00086 0.00000 40 3PZ -0.00834 -0.02548 -0.01450 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.65512 0.65512 0.74612 0.80994 1.02150 1 1 C 1S 0.00000 0.00000 0.02898 0.01892 -0.01066 2 2S 0.00000 0.00000 -0.63475 -0.66799 0.54630 3 2PX -0.79901 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.79901 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.45039 -0.59295 -0.17963 6 3S 0.00000 0.00000 -4.54756 2.44985 0.51346 7 3PX 1.20212 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.20212 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 5.81157 2.12524 1.46077 10 4XX 0.00000 0.00000 -0.01268 -0.06729 0.04266 11 4YY 0.00000 0.00000 -0.01268 -0.06729 0.04266 12 4ZZ 0.00000 0.00000 -0.15823 0.02655 -0.06790 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.04009 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.04009 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.18665 0.13615 -0.82678 17 2S 0.00000 0.00000 -2.67737 -2.12923 -0.38353 18 3PX 0.00787 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00787 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.02712 0.08132 -0.06105 21 3 C 1S 0.00000 0.00000 -0.02898 0.01892 -0.01066 22 2S 0.00000 0.00000 0.63475 -0.66799 0.54630 23 2PX 0.79901 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.79901 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 -0.45039 0.59295 0.17963 26 3S 0.00000 0.00000 4.54756 2.44985 0.51346 27 3PX -1.20212 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -1.20212 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 5.81157 -2.12524 -1.46077 30 4XX 0.00000 0.00000 0.01268 -0.06729 0.04266 31 4YY 0.00000 0.00000 0.01268 -0.06729 0.04266 32 4ZZ 0.00000 0.00000 0.15823 0.02655 -0.06790 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.04009 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 -0.04009 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.18665 0.13615 -0.82678 37 2S 0.00000 0.00000 2.67737 -2.12923 -0.38353 38 3PX -0.00787 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00787 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.02712 -0.08132 0.06105 21 22 23 24 25 (SGU)--V (PIU)--V (PIU)--V (SGU)--V (DLTG)-- Eigenvalues -- 1.20326 1.37946 1.37946 1.47755 1.54828 1 1 C 1S 0.02293 0.00000 0.00000 -0.04013 0.00000 2 2S -0.66530 0.00000 0.00000 -1.34100 0.00000 3 2PX 0.00000 0.00000 0.17557 0.00000 0.00000 4 2PY 0.00000 0.17557 0.00000 0.00000 0.00000 5 2PZ 0.84651 0.00000 0.00000 0.02779 0.00000 6 3S 1.02099 0.00000 0.00000 14.95904 0.00000 7 3PX 0.00000 0.00000 -0.09565 0.00000 0.00000 8 3PY 0.00000 -0.09565 0.00000 0.00000 0.00000 9 3PZ -0.51072 0.00000 0.00000 -10.36313 0.00000 10 4XX -0.08383 0.00000 0.00000 -0.11133 0.57676 11 4YY -0.08383 0.00000 0.00000 -0.11133 -0.57676 12 4ZZ 0.03313 0.00000 0.00000 0.41962 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.49780 0.00000 0.00000 15 4YZ 0.00000 0.49780 0.00000 0.00000 0.00000 16 2 H 1S -0.61284 0.00000 0.00000 0.66447 0.00000 17 2S 0.43735 0.00000 0.00000 2.59152 0.00000 18 3PX 0.00000 0.00000 0.27297 0.00000 0.00000 19 3PY 0.00000 0.27297 0.00000 0.00000 0.00000 20 3PZ -0.11841 0.00000 0.00000 0.13834 0.00000 21 3 C 1S -0.02293 0.00000 0.00000 0.04013 0.00000 22 2S 0.66530 0.00000 0.00000 1.34100 0.00000 23 2PX 0.00000 0.00000 0.17557 0.00000 0.00000 24 2PY 0.00000 0.17557 0.00000 0.00000 0.00000 25 2PZ 0.84651 0.00000 0.00000 0.02779 0.00000 26 3S -1.02099 0.00000 0.00000 -14.95904 0.00000 27 3PX 0.00000 0.00000 -0.09565 0.00000 0.00000 28 3PY 0.00000 -0.09565 0.00000 0.00000 0.00000 29 3PZ -0.51072 0.00000 0.00000 -10.36313 0.00000 30 4XX 0.08383 0.00000 0.00000 0.11133 0.57676 31 4YY 0.08383 0.00000 0.00000 0.11133 -0.57676 32 4ZZ -0.03313 0.00000 0.00000 -0.41962 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.49780 0.00000 0.00000 35 4YZ 0.00000 -0.49780 0.00000 0.00000 0.00000 36 4 H 1S 0.61284 0.00000 0.00000 -0.66447 0.00000 37 2S -0.43735 0.00000 0.00000 -2.59152 0.00000 38 3PX 0.00000 0.00000 0.27297 0.00000 0.00000 39 3PY 0.00000 0.27297 0.00000 0.00000 0.00000 40 3PZ -0.11841 0.00000 0.00000 0.13834 0.00000 26 27 28 29 30 (DLTG)-- (PIG)--V (PIG)--V (DLTU)-- (DLTU)-- Eigenvalues -- 1.54828 1.93359 1.93359 1.94607 1.94607 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.14415 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0.00099 11 4YY -0.00768 0.00000 0.00000 0.00000 0.00033 12 4ZZ 0.00452 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 H 1S 0.04908 0.00000 0.00000 0.03097 -0.00082 17 2S 0.03531 0.00000 0.00000 0.02322 -0.00072 18 3PX 0.00000 0.00119 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00119 0.00000 0.00000 20 3PZ 0.00160 0.00000 0.00000 0.00013 -0.00006 21 3 C 1S -0.00201 0.00000 0.00000 0.00014 0.00001 22 2S 0.03290 0.00000 0.00000 0.01059 -0.00087 23 2PX 0.00000 0.06092 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.06092 0.00000 0.00000 25 2PZ 0.04101 0.00000 0.00000 0.00096 -0.00205 26 3S 0.03068 0.00000 0.00000 0.00993 -0.00133 27 3PX 0.00000 0.08245 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.08245 0.00000 0.00000 29 3PZ 0.00993 0.00000 0.00000 0.00021 -0.00050 30 4XX -0.00133 0.00000 0.00000 -0.00050 0.00004 31 4YY -0.00133 0.00000 0.00000 -0.00050 0.00001 32 4ZZ 0.00107 0.00000 0.00000 -0.00020 -0.00004 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00156 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00156 0.00000 0.00000 36 4 H 1S -0.00251 0.00000 0.00000 0.00028 0.00000 37 2S -0.01066 0.00000 0.00000 -0.00189 0.00017 38 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00015 0.00000 0.00000 40 3PZ -0.00003 0.00000 0.00000 0.00005 0.00000 11 12 13 14 15 11 4YY 0.00099 12 4ZZ -0.00009 0.00044 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00064 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 16 2 H 1S -0.00082 0.00321 0.00000 0.00000 0.00000 17 2S -0.00072 0.00169 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00012 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00012 20 3PZ -0.00006 0.00019 0.00000 0.00000 0.00000 21 3 C 1S 0.00001 -0.00030 0.00000 0.00000 0.00000 22 2S -0.00087 0.00170 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00391 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00391 25 2PZ -0.00205 0.00000 0.00000 0.00000 0.00000 26 3S -0.00133 0.00107 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00156 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00156 29 3PZ -0.00050 -0.00020 0.00000 0.00000 0.00000 30 4XX 0.00001 -0.00004 0.00000 0.00000 0.00000 31 4YY 0.00004 -0.00004 0.00000 0.00000 0.00000 32 4ZZ -0.00004 0.00011 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 36 4 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 37 2S 0.00017 0.00012 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21023 17 2S 0.09445 0.10927 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 21 3 C 1S 0.00000 0.00033 0.00000 0.00000 0.00000 22 2S -0.00019 -0.00470 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 25 2PZ -0.00057 -0.00942 0.00000 0.00000 0.00001 26 3S -0.00251 -0.01066 0.00000 0.00000 -0.00003 27 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00015 0.00000 29 3PZ 0.00028 -0.00189 0.00000 0.00000 0.00005 30 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00017 0.00000 0.00000 0.00000 32 4ZZ 0.00002 0.00012 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00012 0.00000 0.00000 0.00000 37 2S 0.00012 0.00189 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 C 1S 2.05775 22 2S -0.01537 0.32719 23 2PX 0.00000 0.00000 0.34993 24 2PY 0.00000 0.00000 0.00000 0.34993 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.43029 26 3S -0.02960 0.20608 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12027 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12027 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.03827 30 4XX -0.00095 -0.01193 0.00000 0.00000 0.00000 31 4YY -0.00095 -0.01193 0.00000 0.00000 0.00000 32 4ZZ -0.00155 0.00576 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00281 0.04397 0.00000 0.00000 0.09249 37 2S -0.00239 0.02764 0.00000 0.00000 0.05468 38 3PX 0.00000 0.00000 0.00152 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00152 0.00000 40 3PZ -0.00038 0.00339 0.00000 0.00000 0.00348 26 27 28 29 30 26 3S 0.20337 27 3PX 0.00000 0.12734 28 3PY 0.00000 0.00000 0.12734 29 3PZ 0.00000 0.00000 0.00000 0.01743 30 4XX -0.00768 0.00000 0.00000 0.00000 0.00099 31 4YY -0.00768 0.00000 0.00000 0.00000 0.00033 32 4ZZ 0.00452 0.00000 0.00000 0.00000 -0.00009 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.04908 0.00000 0.00000 0.03097 -0.00082 37 2S 0.03531 0.00000 0.00000 0.02322 -0.00072 38 3PX 0.00000 0.00119 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00119 0.00000 0.00000 40 3PZ 0.00160 0.00000 0.00000 0.00013 -0.00006 31 32 33 34 35 31 4YY 0.00099 32 4ZZ -0.00009 0.00044 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00064 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 36 4 H 1S -0.00082 0.00321 0.00000 0.00000 0.00000 37 2S -0.00072 0.00169 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 -0.00012 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 -0.00012 40 3PZ -0.00006 0.00019 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21023 37 2S 0.09445 0.10927 38 3PX 0.00000 0.00000 0.00025 39 3PY 0.00000 0.00000 0.00000 0.00025 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71171 3 2PX 0.59689 4 2PY 0.59689 5 2PZ 0.80440 6 3S 0.55274 7 3PX 0.39388 8 3PY 0.39388 9 3PZ 0.12908 10 4XX -0.02547 11 4YY -0.02547 12 4ZZ 0.01653 13 4XY 0.00000 14 4XZ 0.00623 15 4YZ 0.00623 16 2 H 1S 0.51712 17 2S 0.31857 18 3PX 0.00300 19 3PY 0.00300 20 3PZ 0.00890 21 3 C 1S 1.99189 22 2S 0.71171 23 2PX 0.59689 24 2PY 0.59689 25 2PZ 0.80440 26 3S 0.55274 27 3PX 0.39388 28 3PY 0.39388 29 3PZ 0.12908 30 4XX -0.02547 31 4YY -0.02547 32 4ZZ 0.01653 33 4XY 0.00000 34 4XZ 0.00623 35 4YZ 0.00623 36 4 H 1S 0.51712 37 2S 0.31857 38 3PX 0.00300 39 3PY 0.00300 40 3PZ 0.00890 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.809685 0.367439 1.000795 -0.028508 2 H 0.367439 0.509519 -0.028508 0.002137 3 C 1.000795 -0.028508 4.809685 0.367439 4 H -0.028508 0.002137 0.367439 0.509519 Mulliken charges: 1 1 C -0.149412 2 H 0.149412 3 C -0.149412 4 H 0.149412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 C 0.000000 Electronic spatial extent (au): = 59.7766 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= -12.9958 YY= -12.9958 ZZ= -6.8081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0626 YY= -2.0626 ZZ= 4.1252 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= -13.2823 YYYY= -13.2823 ZZZZ= -37.9481 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4274 XXZZ= -11.6764 YYZZ= -11.6764 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.474846838391D+01 E-N=-2.285293428249D+02 KE= 7.655522149473D+01 Symmetry AG KE= 3.783893294268D+01 Symmetry B1G KE= 9.739378633066D-35 Symmetry B2G KE= 1.997284353341D-32 Symmetry B3G KE= 3.333332551328D-32 Symmetry AU KE= 2.102529485824D-34 Symmetry B1U KE= 3.427886119387D+01 Symmetry B2U KE= 2.218713679088D+00 Symmetry B3U KE= 2.218713679088D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.191433 15.860097 2 (SGU)--O -10.188947 15.895331 3 (SGG)--O -0.743277 1.837054 4 (SGU)--O -0.562418 1.244100 5 (SGG)--O -0.489327 1.222315 6 (PIU)--O -0.282904 1.109357 7 (PIU)--O -0.282904 1.109357 8 (PIG)--V 0.051979 1.222083 9 (PIG)--V 0.051979 1.222083 10 (SGU)--V 0.105305 1.095198 11 (SGG)--V 0.148424 0.978648 12 (SGU)--V 0.427968 1.624095 13 (SGG)--V 0.470638 1.351544 14 (PIU)--V 0.532269 1.860983 15 (PIU)--V 0.532269 1.860983 16 (PIG)--V 0.655117 2.340454 17 (PIG)--V 0.655117 2.340454 18 (SGU)--V 0.746116 1.804943 19 (SGG)--V 0.809943 2.153989 20 (SGG)--V 1.021501 2.116158 21 (SGU)--V 1.203256 3.764617 22 (PIU)--V 1.379458 2.529464 23 (PIU)--V 1.379458 2.529464 24 (SGU)--V 1.477553 2.444767 25 (DLTG)--V 1.548278 2.613779 26 (DLTG)--V 1.548278 2.613779 27 (PIG)--V 1.933592 2.897777 28 (PIG)--V 1.933592 2.897777 29 (DLTU)--V 1.946073 3.040559 30 (DLTU)--V 1.946073 3.040559 31 (SGG)--V 2.247651 3.515890 32 (PIU)--V 2.378931 3.370457 33 (PIU)--V 2.378931 3.370457 34 (SGU)--V 2.727117 4.765131 35 (PIG)--V 3.028876 4.235738 36 (PIG)--V 3.028876 4.235738 37 (SGG)--V 3.340387 6.366384 38 (SGU)--V 3.826956 8.094369 39 (SGG)--V 4.579225 9.239431 40 (SGU)--V 5.319407 9.396125 Total kinetic energy from orbitals= 7.655522149473D+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: ethyne optimisation Storage needed: 5044 in NPA, 6551 in NBO ( 805306264 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99865 -10.04503 2 C 1 S Val( 2S) 1.01733 -0.15180 3 C 1 S Ryd( 3S) 0.00244 1.26207 4 C 1 S Ryd( 4S) 0.00001 3.65746 5 C 1 px Val( 2p) 0.99917 -0.09057 6 C 1 px Ryd( 3p) 0.00000 0.57853 7 C 1 py Val( 2p) 0.99917 -0.09057 8 C 1 py Ryd( 3p) 0.00000 0.57853 9 C 1 pz Val( 2p) 1.22422 0.03239 10 C 1 pz Ryd( 3p) 0.00175 1.10312 11 C 1 dxy Ryd( 3d) 0.00000 1.74718 12 C 1 dxz Ryd( 3d) 0.00070 2.14863 13 C 1 dyz Ryd( 3d) 0.00070 2.14863 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.74718 15 C 1 dz2 Ryd( 3d) 0.00078 3.55508 16 H 2 S Val( 1S) 0.75391 0.08862 17 H 2 S Ryd( 2S) 0.00038 0.50444 18 H 2 px Ryd( 2p) 0.00013 2.20207 19 H 2 py Ryd( 2p) 0.00013 2.20207 20 H 2 pz Ryd( 2p) 0.00052 3.13168 21 C 3 S Cor( 1S) 1.99865 -10.04503 22 C 3 S Val( 2S) 1.01733 -0.15180 23 C 3 S Ryd( 3S) 0.00244 1.26207 24 C 3 S Ryd( 4S) 0.00001 3.65746 25 C 3 px Val( 2p) 0.99917 -0.09057 26 C 3 px Ryd( 3p) 0.00000 0.57853 27 C 3 py Val( 2p) 0.99917 -0.09057 28 C 3 py Ryd( 3p) 0.00000 0.57853 29 C 3 pz Val( 2p) 1.22422 0.03239 30 C 3 pz Ryd( 3p) 0.00175 1.10312 31 C 3 dxy Ryd( 3d) 0.00000 1.74718 32 C 3 dxz Ryd( 3d) 0.00070 2.14863 33 C 3 dyz Ryd( 3d) 0.00070 2.14863 34 C 3 dx2y2 Ryd( 3d) 0.00000 1.74718 35 C 3 dz2 Ryd( 3d) 0.00078 3.55508 36 H 4 S Val( 1S) 0.75391 0.08862 37 H 4 S Ryd( 2S) 0.00038 0.50444 38 H 4 px Ryd( 2p) 0.00013 2.20207 39 H 4 py Ryd( 2p) 0.00013 2.20207 40 H 4 pz Ryd( 2p) 0.00052 3.13168 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24492 1.99865 4.23990 0.00637 6.24492 H 2 0.24492 0.00000 0.75391 0.00116 0.75508 C 3 -0.24492 1.99865 4.23990 0.00637 6.24492 H 4 0.24492 0.00000 0.75391 0.00116 0.75508 ======================================================================= * Total * 0.00000 3.99731 9.98763 0.01507 14.00000 Natural Population -------------------------------------------------------- Core 3.99731 ( 99.9326% of 4) Valence 9.98763 ( 99.8763% of 10) Natural Minimal Basis 13.98493 ( 99.8924% of 14) Natural Rydberg Basis 0.01507 ( 0.1076% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.22) H 2 1S( 0.75) C 3 [core]2S( 1.02)2p( 3.22) 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 13.96930 0.03070 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 3 -------------------------------------------------------- Core 3.99733 ( 99.933% of 4) Valence Lewis 9.97197 ( 99.720% of 10) ================== ============================ Total Lewis 13.96930 ( 99.781% of 14) ----------------------------------------------------- Valence non-Lewis 0.02337 ( 0.167% of 14) Rydberg non-Lewis 0.00733 ( 0.052% of 14) ================== ============================ Total non-Lewis 0.03070 ( 0.219% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99020) BD ( 1) C 1 - H 2 ( 62.28%) 0.7892* C 1 s( 47.98%)p 1.08( 51.98%)d 0.00( 0.04%) -0.0005 0.6925 0.0172 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7209 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0190 ( 37.72%) 0.6141* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0020 0.0000 0.0000 -0.0248 2. (1.99974) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.0000 0.0000 0.0000 3. (1.99974) BD ( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0264 0.0000 0.0000 4. (1.99208) BD ( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 51.98%)p 0.92( 47.98%)d 0.00( 0.04%) -0.0001 0.7206 -0.0244 0.0016 0.0000 0.0000 0.0000 0.0000 -0.6924 -0.0212 0.0000 0.0000 0.0000 0.0000 0.0194 ( 50.00%) 0.7071* C 3 s( 51.98%)p 0.92( 47.98%)d 0.00( 0.04%) -0.0001 0.7206 -0.0244 0.0016 0.0000 0.0000 0.0000 0.0000 0.6924 0.0212 0.0000 0.0000 0.0000 0.0000 0.0194 5. (1.99020) BD ( 1) C 3 - H 4 ( 62.28%) 0.7892* C 3 s( 47.98%)p 1.08( 51.98%)d 0.00( 0.04%) 0.0005 -0.6925 -0.0172 0.0015 0.0000 0.0000 0.0000 0.0000 0.7209 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0190 ( 37.72%) 0.6141* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0020 0.0000 0.0000 -0.0248 6. (1.99866) 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. (1.99866) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.00294) RY*( 1) C 1 s( 54.83%)p 0.82( 44.93%)d 0.00( 0.24%) 0.0000 0.0179 0.7396 0.0322 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6698 0.0000 0.0000 0.0000 0.0000 0.0486 9. (0.00005) RY*( 2) C 1 s( 35.80%)p 1.31( 46.77%)d 0.49( 17.42%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.44%)p 0.00( 0.32%)d 0.00( 0.24%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 9.96%)p 0.80( 8.01%)d 8.23( 82.03%) 18. (0.00039) RY*( 1) H 2 s( 98.46%)p 0.02( 1.54%) 0.0011 0.9922 0.0000 0.0000 0.1243 19. (0.00013) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 20. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 21. (0.00003) RY*( 4) H 2 s( 1.61%)p61.25( 98.39%) 22. (0.00294) RY*( 1) C 3 s( 54.83%)p 0.82( 44.93%)d 0.00( 0.24%) 0.0000 0.0179 0.7396 0.0322 0.0000 0.0000 0.0000 0.0000 0.0266 -0.6698 0.0000 0.0000 0.0000 0.0000 0.0486 23. (0.00005) RY*( 2) C 3 s( 35.80%)p 1.31( 46.77%)d 0.49( 17.42%) 24. (0.00000) RY*( 3) C 3 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) C 3 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) C 3 s( 99.44%)p 0.00( 0.32%)d 0.00( 0.24%) 27. (0.00000) RY*( 6) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 29. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 30. (0.00000) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) C 3 s( 9.96%)p 0.80( 8.01%)d 8.23( 82.03%) 32. (0.00039) RY*( 1) H 4 s( 98.46%)p 0.02( 1.54%) 0.0011 0.9922 0.0000 0.0000 -0.1243 33. (0.00013) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 34. (0.00013) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 35. (0.00003) RY*( 4) H 4 s( 1.61%)p61.25( 98.39%) 36. (0.00605) BD*( 1) C 1 - H 2 ( 37.72%) 0.6141* C 1 s( 47.98%)p 1.08( 51.98%)d 0.00( 0.04%) 0.0005 -0.6925 -0.0172 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7209 0.0102 0.0000 0.0000 0.0000 0.0000 -0.0190 ( 62.28%) -0.7892* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0020 0.0000 0.0000 0.0248 37. (0.00000) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 38. (0.00000) BD*( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 39. (0.01128) BD*( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 51.98%)p 0.92( 47.98%)d 0.00( 0.04%) -0.0001 0.7206 -0.0244 0.0016 0.0000 0.0000 0.0000 0.0000 -0.6924 -0.0212 0.0000 0.0000 0.0000 0.0000 0.0194 ( 50.00%) -0.7071* C 3 s( 51.98%)p 0.92( 47.98%)d 0.00( 0.04%) -0.0001 0.7206 -0.0244 0.0016 0.0000 0.0000 0.0000 0.0000 0.6924 0.0212 0.0000 0.0000 0.0000 0.0000 0.0194 40. (0.00605) BD*( 1) C 3 - H 4 ( 37.72%) 0.6141* C 3 s( 47.98%)p 1.08( 51.98%)d 0.00( 0.04%) -0.0005 0.6925 0.0172 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7209 0.0102 0.0000 0.0000 0.0000 0.0000 0.0190 ( 62.28%) -0.7892* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0020 0.0000 0.0000 0.0248 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - C 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - C 3 180.0 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 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) C 3 3.59 2.03 0.076 1. BD ( 1) C 1 - H 2 / 39. BD*( 3) C 1 - C 3 6.98 1.64 0.096 1. BD ( 1) C 1 - H 2 / 40. BD*( 1) C 3 - H 4 4.61 1.08 0.063 4. BD ( 3) C 1 - C 3 / 36. BD*( 1) C 1 - H 2 3.47 1.34 0.061 4. BD ( 3) C 1 - C 3 / 40. BD*( 1) C 3 - H 4 3.47 1.34 0.061 5. BD ( 1) C 3 - H 4 / 8. RY*( 1) C 1 3.59 2.03 0.076 5. BD ( 1) C 3 - H 4 / 36. BD*( 1) C 1 - H 2 4.61 1.08 0.063 5. BD ( 1) C 3 - H 4 / 39. BD*( 3) C 1 - C 3 6.98 1.64 0.096 6. CR ( 1) C 1 / 18. RY*( 1) H 2 0.73 10.56 0.079 6. CR ( 1) C 1 / 22. RY*( 1) C 3 3.48 11.48 0.178 6. CR ( 1) C 1 / 36. BD*( 1) C 1 - H 2 1.24 10.53 0.102 6. CR ( 1) C 1 / 39. BD*( 3) C 1 - C 3 2.59 11.10 0.152 6. CR ( 1) C 1 / 40. BD*( 1) C 3 - H 4 4.88 10.53 0.203 7. CR ( 1) C 3 / 8. RY*( 1) C 1 3.48 11.48 0.178 7. CR ( 1) C 3 / 32. RY*( 1) H 4 0.73 10.56 0.079 7. CR ( 1) C 3 / 36. BD*( 1) C 1 - H 2 4.88 10.53 0.203 7. CR ( 1) C 3 / 39. BD*( 3) C 1 - C 3 2.59 11.10 0.152 7. CR ( 1) C 3 / 40. BD*( 1) C 3 - H 4 1.24 10.53 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2) 1. BD ( 1) C 1 - H 2 1.99020 -0.59287 39(g),40(v),22(v) 2. BD ( 1) C 1 - C 3 1.99974 -0.28259 3. BD ( 2) C 1 - C 3 1.99974 -0.28259 4. BD ( 3) C 1 - C 3 1.99208 -0.85630 36(g),40(g) 5. BD ( 1) C 3 - H 4 1.99020 -0.59287 39(g),36(v),8(v) 6. CR ( 1) C 1 1.99866 -10.04572 40(v),22(v),39(g),36(g) 18(v) 7. CR ( 1) C 3 1.99866 -10.04572 36(v),8(v),39(g),40(g),32(v) 8. RY*( 1) C 1 0.00294 1.43802 9. RY*( 2) C 1 0.00005 1.33841 10. RY*( 3) C 1 0.00000 0.57879 11. RY*( 4) C 1 0.00000 0.57879 12. RY*( 5) C 1 0.00000 3.84362 13. RY*( 6) C 1 0.00000 1.74718 14. RY*( 7) C 1 0.00000 2.14617 15. RY*( 8) C 1 0.00000 2.14617 16. RY*( 9) C 1 0.00000 1.74718 17. RY*( 10) C 1 0.00000 2.94225 18. RY*( 1) H 2 0.00039 0.51613 19. RY*( 2) H 2 0.00013 2.20207 20. RY*( 3) H 2 0.00013 2.20207 21. RY*( 4) H 2 0.00003 3.11176 22. RY*( 1) C 3 0.00294 1.43802 23. RY*( 2) C 3 0.00005 1.33841 24. RY*( 3) C 3 0.00000 0.57879 25. RY*( 4) C 3 0.00000 0.57879 26. RY*( 5) C 3 0.00000 3.84362 27. RY*( 6) C 3 0.00000 1.74718 28. RY*( 7) C 3 0.00000 2.14617 29. RY*( 8) C 3 0.00000 2.14617 30. RY*( 9) C 3 0.00000 1.74718 31. RY*( 10) C 3 0.00000 2.94225 32. RY*( 1) H 4 0.00039 0.51613 33. RY*( 2) H 4 0.00013 2.20207 34. RY*( 3) H 4 0.00013 2.20207 35. RY*( 4) H 4 0.00003 3.11176 36. BD*( 1) C 1 - H 2 0.00605 0.48865 37. BD*( 1) C 1 - C 3 0.00000 0.10585 38. BD*( 2) C 1 - C 3 0.00000 0.10585 39. BD*( 3) C 1 - C 3 0.01128 1.05183 40. BD*( 1) C 3 - H 4 0.00605 0.48865 ------------------------------- Total Lewis 13.96930 ( 99.7807%) Valence non-Lewis 0.02337 ( 0.1669%) Rydberg non-Lewis 0.00733 ( 0.0524%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.012436363 2 1 0.000000000 0.000000000 0.003372226 3 6 0.000000000 0.000000000 0.012436363 4 1 0.000000000 0.000000000 -0.003372226 ------------------------------------------------------------------- Cartesian Forces: Max 0.012436363 RMS 0.005260466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009064138 RMS 0.003871183 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37230 R2 0.00000 1.04222 R3 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.04718 A2 0.00000 0.00000 0.00000 0.00000 0.00499 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.04718 A4 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.00499 0.00499 0.04718 0.04718 0.37230 Eigenvalues --- 0.37230 1.04222 RFO step: Lambda=-1.39886373D-04 EMin= 4.99391718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00337 0.00000 -0.00905 -0.00905 2.01295 R2 2.26994 0.00906 0.00000 0.00870 0.00870 2.27863 R3 2.02201 -0.00337 0.00000 -0.00905 -0.00905 2.01295 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009064 0.000450 NO RMS Force 0.003871 0.000300 NO Maximum Displacement 0.004707 0.001800 NO RMS Displacement 0.003425 0.001200 NO Predicted change in Energy=-6.995995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602901 2 1 0 0.000000 0.000000 -1.668109 3 6 0 0.000000 0.000000 0.602901 4 1 0 0.000000 0.000000 1.668109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.065209 0.000000 3 C 1.205802 2.271010 0.000000 4 H 2.271010 3.336219 1.065209 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 0.602901 2 1 0 0.000000 0.000000 1.668109 3 6 0 0.000000 0.000000 -0.602901 4 1 0 0.000000 0.000000 -1.668109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2611225 35.2611225 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7151101195 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.45D-03 NBF= 11 1 4 4 1 11 4 4 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 1 11 4 4 Initial guess from the checkpoint file: "H:\1styearlab\ach2718_c2h2_optimisation1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1227602. 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) = -77.3295659161 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.001385815 2 1 0.000000000 0.000000000 -0.000396459 3 6 0.000000000 0.000000000 -0.001385815 4 1 0.000000000 0.000000000 0.000396459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385815 RMS 0.000588453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000989356 RMS 0.000429815 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.20D-05 DEPred=-7.00D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6435D-02 Trust test= 8.87D-01 RLast= 1.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38229 R2 -0.02494 1.10420 R3 0.00999 -0.02494 0.38229 A1 0.00000 0.00000 0.00000 0.04718 A2 0.00000 0.00000 0.00000 0.00000 0.00499 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.04718 A4 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00499 0.04718 0.04718 0.37230 Eigenvalues --- 0.39053 1.10594 RFO step: Lambda= 0.00000000D+00 EMin= 4.99391718D-03 Quartic linear search produced a step of -0.10149. Iteration 1 RMS(Cart)= 0.00036425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01295 0.00040 0.00092 0.00004 0.00096 2.01391 R2 2.27863 -0.00099 -0.00088 0.00003 -0.00085 2.27778 R3 2.01295 0.00040 0.00092 0.00004 0.00096 2.01391 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-8.010451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602675 2 1 0 0.000000 0.000000 -1.668391 3 6 0 0.000000 0.000000 0.602675 4 1 0 0.000000 0.000000 1.668391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.065716 0.000000 3 C 1.205350 2.271066 0.000000 4 H 2.271066 3.336781 1.065716 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 0.602675 2 1 0 0.000000 0.000000 1.668391 3 6 0 0.000000 0.000000 -0.602675 4 1 0 0.000000 0.000000 -1.668391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2725443 35.2725443 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7180976150 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.45D-03 NBF= 11 1 4 4 1 11 4 4 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 1 11 4 4 Initial guess from the checkpoint file: "H:\1styearlab\ach2718_c2h2_optimisation1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1227602. 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) = -77.3295667172 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000006640 2 1 0.000000000 0.000000000 0.000006845 3 6 0.000000000 0.000000000 -0.000006640 4 1 0.000000000 0.000000000 -0.000006845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006845 RMS 0.000003893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013484 RMS 0.000006274 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.01D-07 DEPred=-8.01D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.60D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38541 R2 -0.02522 1.08706 R3 0.01311 -0.02522 0.38541 A1 0.00000 0.00000 0.00000 0.04718 A2 0.00000 0.00000 0.00000 0.00000 0.00499 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.04718 A4 0.00000 0.00499 ITU= 0 1 0 Eigenvalues --- 0.00499 0.00499 0.04718 0.04718 0.37230 Eigenvalues --- 0.39667 1.08890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99900 0.00100 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01391 -0.00001 0.00000 -0.00002 -0.00002 2.01389 R2 2.27778 -0.00001 0.00000 -0.00001 -0.00001 2.27777 R3 2.01391 -0.00001 0.00000 -0.00002 -0.00002 2.01389 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.125585D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0657 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2054 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0657 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,3,4,-1,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,3,4,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602675 2 1 0 0.000000 0.000000 -1.668391 3 6 0 0.000000 0.000000 0.602675 4 1 0 0.000000 0.000000 1.668391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.065716 0.000000 3 C 1.205350 2.271066 0.000000 4 H 2.271066 3.336781 1.065716 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 0.602675 2 1 0 0.000000 0.000000 1.668391 3 6 0 0.000000 0.000000 -0.602675 4 1 0 0.000000 0.000000 -1.668391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2725443 35.2725443 ********************************************************************** 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) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19210 -10.18970 -0.74272 -0.56415 -0.49027 Alpha occ. eigenvalues -- -0.28236 -0.28236 Alpha virt. eigenvalues -- 0.05057 0.05057 0.10620 0.14968 0.42605 Alpha virt. eigenvalues -- 0.47071 0.53290 0.53290 0.65423 0.65423 Alpha virt. eigenvalues -- 0.74638 0.81181 1.02263 1.19962 1.37690 Alpha virt. eigenvalues -- 1.37690 1.47715 1.54935 1.54935 1.93198 Alpha virt. eigenvalues -- 1.93198 1.94363 1.94363 2.24996 2.38204 Alpha virt. eigenvalues -- 2.38204 2.73101 3.03081 3.03081 3.34993 Alpha virt. eigenvalues -- 3.82749 4.57298 5.33563 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -10.19210 -10.18970 -0.74272 -0.56415 -0.49027 1 1 C 1S 0.70148 0.70233 -0.17490 -0.11347 0.00368 2 2S 0.03366 0.03559 0.33135 0.22723 0.00444 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 0.00072 -0.00077 -0.14716 0.20618 0.38857 6 3S -0.00375 -0.01630 0.25052 0.19869 0.00203 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 -0.00033 0.00667 0.02048 0.06806 0.05708 10 4XX -0.00742 -0.00702 -0.01659 -0.01063 0.00136 11 4YY -0.00742 -0.00702 -0.01659 -0.01063 0.00136 12 4ZZ -0.00566 -0.00503 0.00956 0.00517 0.00659 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00105 -0.00118 0.07911 0.22011 0.22526 17 2S 0.00098 -0.00049 -0.00190 0.12461 0.19724 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00061 0.00061 -0.00837 -0.01262 -0.00866 21 3 C 1S 0.70148 -0.70233 -0.17490 0.11347 0.00368 22 2S 0.03366 -0.03559 0.33135 -0.22723 0.00444 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00072 -0.00077 0.14716 0.20618 -0.38857 26 3S -0.00375 0.01630 0.25052 -0.19869 0.00203 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00033 0.00667 -0.02048 0.06806 -0.05708 30 4XX -0.00742 0.00702 -0.01659 0.01063 0.00136 31 4YY -0.00742 0.00702 -0.01659 0.01063 0.00136 32 4ZZ -0.00566 0.00503 0.00956 -0.00517 0.00659 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00105 0.00118 0.07911 -0.22011 0.22526 37 2S 0.00098 0.00049 -0.00190 -0.12461 0.19724 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ -0.00061 0.00061 0.00837 -0.01262 0.00866 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.28236 -0.28236 0.05057 0.05057 0.10620 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.10235 2 2S 0.00000 0.00000 0.00000 0.00000 -0.23741 3 2PX 0.41805 0.00000 0.41250 0.00000 0.00000 4 2PY 0.00000 0.41805 0.00000 0.41250 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09248 6 3S 0.00000 0.00000 0.00000 0.00000 0.32932 7 3PX 0.25306 0.00000 0.69613 0.00000 0.00000 8 3PY 0.00000 0.25306 0.00000 0.69613 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.63071 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00793 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00793 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.04373 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01770 0.00000 0.03043 0.00000 0.00000 15 4YZ 0.00000 -0.01770 0.00000 0.03043 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.12836 17 2S 0.00000 0.00000 0.00000 0.00000 1.78218 18 3PX 0.01134 0.00000 0.02406 0.00000 0.00000 19 3PY 0.00000 0.01134 0.00000 0.02406 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01294 21 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10235 22 2S 0.00000 0.00000 0.00000 0.00000 0.23741 23 2PX 0.41805 0.00000 -0.41250 0.00000 0.00000 24 2PY 0.00000 0.41805 0.00000 -0.41250 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09248 26 3S 0.00000 0.00000 0.00000 0.00000 -0.32932 27 3PX 0.25306 0.00000 -0.69613 0.00000 0.00000 28 3PY 0.00000 0.25306 0.00000 -0.69613 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -1.63071 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00793 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00793 32 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.04373 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.01770 0.00000 0.03043 0.00000 0.00000 35 4YZ 0.00000 0.01770 0.00000 0.03043 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12836 37 2S 0.00000 0.00000 0.00000 0.00000 -1.78218 38 3PX 0.01134 0.00000 -0.02406 0.00000 0.00000 39 3PY 0.00000 0.01134 0.00000 -0.02406 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.01294 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.14968 0.42605 0.47071 0.53290 0.53290 1 1 C 1S 0.04922 -0.11308 0.00606 0.00000 0.00000 2 2S -0.03303 -0.05818 0.70527 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.69646 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.69646 5 2PZ -0.30795 -0.22085 -0.18597 0.00000 0.00000 6 3S -1.28603 6.22583 -0.31725 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.64965 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.64965 9 3PZ -0.73996 -4.91109 0.60974 0.00000 0.00000 10 4XX -0.00026 0.00696 0.01919 0.00000 0.00000 11 4YY -0.00026 0.00696 0.01919 0.00000 0.00000 12 4ZZ 0.01591 -0.10584 0.12292 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06040 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.06040 16 2 H 1S 0.06459 -0.38237 0.38448 0.00000 0.00000 17 2S 1.59870 2.27161 -0.68833 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00136 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00136 20 3PZ 0.00827 -0.02568 0.01522 0.00000 0.00000 21 3 C 1S 0.04922 0.11308 0.00606 0.00000 0.00000 22 2S -0.03303 0.05818 0.70527 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.69646 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.69646 25 2PZ 0.30795 -0.22085 0.18597 0.00000 0.00000 26 3S -1.28603 -6.22583 -0.31725 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.64965 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.64965 29 3PZ 0.73996 -4.91109 -0.60974 0.00000 0.00000 30 4XX -0.00026 -0.00696 0.01919 0.00000 0.00000 31 4YY -0.00026 -0.00696 0.01919 0.00000 0.00000 32 4ZZ 0.01591 0.10584 0.12292 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.06040 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.06040 36 4 H 1S 0.06459 0.38237 0.38448 0.00000 0.00000 37 2S 1.59870 -2.27161 -0.68833 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00136 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00136 40 3PZ -0.00827 -0.02568 -0.01522 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.65423 0.65423 0.74638 0.81181 1.02263 1 1 C 1S 0.00000 0.00000 0.02960 0.01884 -0.01100 2 2S 0.00000 0.00000 -0.63455 -0.66378 0.55113 3 2PX -0.79819 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.79819 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.44928 -0.59458 -0.17569 6 3S 0.00000 0.00000 -4.50632 2.46633 0.50367 7 3PX 1.20044 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.20044 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 5.83663 2.13960 1.44772 10 4XX 0.00000 0.00000 -0.01316 -0.06721 0.04405 11 4YY 0.00000 0.00000 -0.01316 -0.06721 0.04405 12 4ZZ 0.00000 0.00000 -0.15693 0.02810 -0.06789 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03941 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.03941 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.18515 0.13167 -0.82712 17 2S 0.00000 0.00000 -2.71162 -2.14689 -0.37795 18 3PX 0.00764 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00764 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.02649 0.08166 -0.06242 21 3 C 1S 0.00000 0.00000 -0.02960 0.01884 -0.01100 22 2S 0.00000 0.00000 0.63455 -0.66378 0.55113 23 2PX 0.79819 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.79819 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 -0.44928 0.59458 0.17569 26 3S 0.00000 0.00000 4.50632 2.46633 0.50367 27 3PX -1.20044 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -1.20044 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 5.83663 -2.13960 -1.44772 30 4XX 0.00000 0.00000 0.01316 -0.06721 0.04405 31 4YY 0.00000 0.00000 0.01316 -0.06721 0.04405 32 4ZZ 0.00000 0.00000 0.15693 0.02810 -0.06789 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.03941 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 -0.03941 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.18515 0.13167 -0.82712 37 2S 0.00000 0.00000 2.71162 -2.14689 -0.37795 38 3PX -0.00764 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00764 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.02649 -0.08166 0.06242 21 22 23 24 25 (SGU)--V (PIU)--V (PIU)--V (SGU)--V (DLTG)-- Eigenvalues -- 1.19962 1.37690 1.37690 1.47715 1.54935 1 1 C 1S 0.02196 0.00000 0.00000 -0.04042 0.00000 2 2S -0.67797 0.00000 0.00000 -1.33370 0.00000 3 2PX 0.00000 0.17310 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.17310 0.00000 0.00000 5 2PZ 0.84883 0.00000 0.00000 0.02027 0.00000 6 3S 1.22048 0.00000 0.00000 14.76364 0.00000 7 3PX 0.00000 -0.09429 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.09429 0.00000 0.00000 9 3PZ -0.65672 0.00000 0.00000 -10.31561 0.00000 10 4XX -0.08347 0.00000 0.00000 -0.10981 0.57722 11 4YY -0.08347 0.00000 0.00000 -0.10981 -0.57722 12 4ZZ 0.03211 0.00000 0.00000 0.42060 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.49800 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.49800 0.00000 0.00000 16 2 H 1S -0.60501 0.00000 0.00000 0.66991 0.00000 17 2S 0.47724 0.00000 0.00000 2.60625 0.00000 18 3PX 0.00000 0.27183 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.27183 0.00000 0.00000 20 3PZ -0.11808 0.00000 0.00000 0.14287 0.00000 21 3 C 1S -0.02196 0.00000 0.00000 0.04042 0.00000 22 2S 0.67797 0.00000 0.00000 1.33370 0.00000 23 2PX 0.00000 0.17310 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.17310 0.00000 0.00000 25 2PZ 0.84883 0.00000 0.00000 0.02027 0.00000 26 3S -1.22048 0.00000 0.00000 -14.76364 0.00000 27 3PX 0.00000 -0.09429 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.09429 0.00000 0.00000 29 3PZ -0.65672 0.00000 0.00000 -10.31561 0.00000 30 4XX 0.08347 0.00000 0.00000 0.10981 0.57722 31 4YY 0.08347 0.00000 0.00000 0.10981 -0.57722 32 4ZZ -0.03211 0.00000 0.00000 -0.42060 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.49800 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.49800 0.00000 0.00000 36 4 H 1S 0.60501 0.00000 0.00000 -0.66991 0.00000 37 2S -0.47724 0.00000 0.00000 -2.60625 0.00000 38 3PX 0.00000 0.27183 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.27183 0.00000 0.00000 40 3PZ -0.11808 0.00000 0.00000 0.14287 0.00000 26 27 28 29 30 (DLTG)-- (PIG)--V (PIG)--V (DLTU)-- (DLTU)-- Eigenvalues -- 1.54935 1.93198 1.93198 1.94363 1.94363 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 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0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00384 25 2PZ -0.00201 -0.00007 0.00000 0.00000 0.00000 26 3S -0.00130 0.00105 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00155 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00155 29 3PZ -0.00048 -0.00021 0.00000 0.00000 0.00000 30 4XX 0.00001 -0.00004 0.00000 0.00000 0.00000 31 4YY 0.00004 -0.00004 0.00000 0.00000 0.00000 32 4ZZ -0.00004 0.00011 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 36 4 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 37 2S 0.00017 0.00013 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21090 17 2S 0.09441 0.10887 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00026 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 21 3 C 1S 0.00000 0.00033 0.00000 0.00000 0.00000 22 2S -0.00019 -0.00470 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 25 2PZ -0.00057 -0.00939 0.00000 0.00000 0.00001 26 3S -0.00258 -0.01088 0.00000 0.00000 -0.00004 27 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00015 0.00000 29 3PZ 0.00015 -0.00207 0.00000 0.00000 0.00004 30 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00017 0.00000 0.00000 0.00000 32 4ZZ 0.00002 0.00013 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00012 0.00000 0.00000 0.00000 37 2S 0.00012 0.00189 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 C 1S 2.05764 22 2S -0.01538 0.32769 23 2PX 0.00000 0.00000 0.34952 24 2PY 0.00000 0.00000 0.00000 0.34952 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.43031 26 3S -0.02964 0.20707 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12055 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12055 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.03782 30 4XX -0.00095 -0.01194 0.00000 0.00000 0.00000 31 4YY -0.00095 -0.01194 0.00000 0.00000 0.00000 32 4ZZ -0.00154 0.00569 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00288 0.04463 0.00000 0.00000 0.09332 37 2S -0.00242 0.02784 0.00000 0.00000 0.05461 38 3PX 0.00000 0.00000 0.00155 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00155 0.00000 40 3PZ -0.00039 0.00343 0.00000 0.00000 0.00349 26 27 28 29 30 26 3S 0.20504 27 3PX 0.00000 0.12808 28 3PY 0.00000 0.00000 0.12808 29 3PZ 0.00000 0.00000 0.00000 0.01671 30 4XX -0.00772 0.00000 0.00000 0.00000 0.00099 31 4YY -0.00772 0.00000 0.00000 0.00000 0.00033 32 4ZZ 0.00446 0.00000 0.00000 0.00000 -0.00008 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.04953 0.00000 0.00000 0.03043 -0.00084 37 2S 0.03533 0.00000 0.00000 0.02279 -0.00074 38 3PX 0.00000 0.00121 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00121 0.00000 0.00000 40 3PZ 0.00161 0.00000 0.00000 0.00012 -0.00007 31 32 33 34 35 31 4YY 0.00099 32 4ZZ -0.00008 0.00044 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00063 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 36 4 H 1S -0.00084 0.00322 0.00000 0.00000 0.00000 37 2S -0.00074 0.00169 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 -0.00012 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 -0.00012 40 3PZ -0.00007 0.00019 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21090 37 2S 0.09441 0.10887 38 3PX 0.00000 0.00000 0.00026 39 3PY 0.00000 0.00000 0.00000 0.00026 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71226 3 2PX 0.59585 4 2PY 0.59585 5 2PZ 0.80462 6 3S 0.55434 7 3PX 0.39497 8 3PY 0.39497 9 3PZ 0.12635 10 4XX -0.02548 11 4YY -0.02548 12 4ZZ 0.01631 13 4XY 0.00000 14 4XZ 0.00614 15 4YZ 0.00614 16 2 H 1S 0.51884 17 2S 0.31741 18 3PX 0.00305 19 3PY 0.00305 20 3PZ 0.00894 21 3 C 1S 1.99189 22 2S 0.71226 23 2PX 0.59585 24 2PY 0.59585 25 2PZ 0.80462 26 3S 0.55434 27 3PX 0.39497 28 3PY 0.39497 29 3PZ 0.12635 30 4XX -0.02548 31 4YY -0.02548 32 4ZZ 0.01631 33 4XY 0.00000 34 4XZ 0.00614 35 4YZ 0.00614 36 4 H 1S 0.51884 37 2S 0.31741 38 3PX 0.00305 39 3PY 0.00305 40 3PZ 0.00894 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.813273 0.368515 0.995999 -0.029077 2 H 0.368515 0.509710 -0.029077 0.002142 3 C 0.995999 -0.029077 4.813273 0.368515 4 H -0.029077 0.002142 0.368515 0.509710 Mulliken charges: 1 1 C -0.148710 2 H 0.148710 3 C -0.148710 4 H 0.148710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 C 0.000000 Electronic spatial extent (au): = 59.8449 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= -13.0012 YY= -13.0012 ZZ= -6.8161 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0617 YY= -2.0617 ZZ= 4.1234 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= -13.2992 YYYY= -13.2992 ZZZZ= -38.0569 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4331 XXZZ= -11.6768 YYZZ= -11.6768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471809761503D+01 E-N=-2.284582247698D+02 KE= 7.654915935392D+01 Symmetry AG KE= 3.783104446096D+01 Symmetry B1G KE= 9.616047731570D-35 Symmetry B2G KE= 3.684864272899D-32 Symmetry B3G KE= 8.425108587594D-33 Symmetry AU KE= 2.065346577885D-34 Symmetry B1U KE= 3.428633736610D+01 Symmetry B2U KE= 2.215888763430D+00 Symmetry B3U KE= 2.215888763430D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.192102 15.860777 2 (SGU)--O -10.189698 15.895077 3 (SGG)--O -0.742715 1.828946 4 (SGU)--O -0.564150 1.248092 5 (SGG)--O -0.490271 1.225799 6 (PIU)--O -0.282356 1.107944 7 (PIU)--O -0.282356 1.107944 8 (PIG)--V 0.050571 1.224070 9 (PIG)--V 0.050571 1.224070 10 (SGU)--V 0.106202 1.093898 11 (SGG)--V 0.149685 0.974993 12 (SGU)--V 0.426053 1.628258 13 (SGG)--V 0.470711 1.352408 14 (PIU)--V 0.532903 1.864285 15 (PIU)--V 0.532903 1.864285 16 (PIG)--V 0.654227 2.336184 17 (PIG)--V 0.654227 2.336184 18 (SGU)--V 0.746382 1.804702 19 (SGG)--V 0.811813 2.152252 20 (SGG)--V 1.022626 2.123981 21 (SGU)--V 1.199617 3.767240 22 (PIU)--V 1.376896 2.526469 23 (PIU)--V 1.376896 2.526469 24 (SGU)--V 1.477146 2.440558 25 (DLTG)--V 1.549350 2.614850 26 (DLTG)--V 1.549350 2.614850 27 (PIG)--V 1.931976 2.898991 28 (PIG)--V 1.931976 2.898991 29 (DLTU)--V 1.943628 3.038300 30 (DLTU)--V 1.943628 3.038300 31 (SGG)--V 2.249958 3.520964 32 (PIU)--V 2.382036 3.374397 33 (PIU)--V 2.382036 3.374397 34 (SGU)--V 2.731012 4.770241 35 (PIG)--V 3.030814 4.234704 36 (PIG)--V 3.030814 4.234704 37 (SGG)--V 3.349929 6.385907 38 (SGU)--V 3.827486 8.094637 39 (SGG)--V 4.572984 9.243646 40 (SGU)--V 5.335626 9.386000 Total kinetic energy from orbitals= 7.654915935392D+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: ethyne optimisation Storage needed: 5044 in NPA, 6551 in NBO ( 805306264 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99869 -10.04676 2 C 1 S Val( 2S) 1.01841 -0.15438 3 C 1 S Ryd( 3S) 0.00237 1.26455 4 C 1 S Ryd( 4S) 0.00001 3.65396 5 C 1 px Val( 2p) 0.99918 -0.09137 6 C 1 px Ryd( 3p) 0.00000 0.57868 7 C 1 py Val( 2p) 0.99918 -0.09137 8 C 1 py Ryd( 3p) 0.00000 0.57868 9 C 1 pz Val( 2p) 1.22248 0.03406 10 C 1 pz Ryd( 3p) 0.00172 1.10438 11 C 1 dxy Ryd( 3d) 0.00000 1.74649 12 C 1 dxz Ryd( 3d) 0.00068 2.14700 13 C 1 dyz Ryd( 3d) 0.00068 2.14700 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.74649 15 C 1 dz2 Ryd( 3d) 0.00078 3.55954 16 H 2 S Val( 1S) 0.75461 0.09212 17 H 2 S Ryd( 2S) 0.00039 0.50090 18 H 2 px Ryd( 2p) 0.00013 2.20423 19 H 2 py Ryd( 2p) 0.00013 2.20423 20 H 2 pz Ryd( 2p) 0.00052 3.14078 21 C 3 S Cor( 1S) 1.99869 -10.04676 22 C 3 S Val( 2S) 1.01841 -0.15438 23 C 3 S Ryd( 3S) 0.00237 1.26455 24 C 3 S Ryd( 4S) 0.00001 3.65396 25 C 3 px Val( 2p) 0.99918 -0.09137 26 C 3 px Ryd( 3p) 0.00000 0.57868 27 C 3 py Val( 2p) 0.99918 -0.09137 28 C 3 py Ryd( 3p) 0.00000 0.57868 29 C 3 pz Val( 2p) 1.22248 0.03406 30 C 3 pz Ryd( 3p) 0.00172 1.10438 31 C 3 dxy Ryd( 3d) 0.00000 1.74649 32 C 3 dxz Ryd( 3d) 0.00068 2.14700 33 C 3 dyz Ryd( 3d) 0.00068 2.14700 34 C 3 dx2y2 Ryd( 3d) 0.00000 1.74649 35 C 3 dz2 Ryd( 3d) 0.00078 3.55954 36 H 4 S Val( 1S) 0.75461 0.09212 37 H 4 S Ryd( 2S) 0.00039 0.50090 38 H 4 px Ryd( 2p) 0.00013 2.20423 39 H 4 py Ryd( 2p) 0.00013 2.20423 40 H 4 pz Ryd( 2p) 0.00052 3.14078 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24421 1.99869 4.23926 0.00626 6.24421 H 2 0.24421 0.00000 0.75461 0.00118 0.75579 C 3 -0.24421 1.99869 4.23926 0.00626 6.24421 H 4 0.24421 0.00000 0.75461 0.00118 0.75579 ======================================================================= * Total * 0.00000 3.99738 9.98775 0.01487 14.00000 Natural Population -------------------------------------------------------- Core 3.99738 ( 99.9344% of 4) Valence 9.98775 ( 99.8775% of 10) Natural Minimal Basis 13.98513 ( 99.8938% of 14) Natural Rydberg Basis 0.01487 ( 0.1062% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.22) H 2 1S( 0.75) C 3 [core]2S( 1.02)2p( 3.22) 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 13.96981 0.03019 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 3 -------------------------------------------------------- Core 3.99740 ( 99.935% of 4) Valence Lewis 9.97241 ( 99.724% of 10) ================== ============================ Total Lewis 13.96981 ( 99.784% of 14) ----------------------------------------------------- Valence non-Lewis 0.02288 ( 0.163% of 14) Rydberg non-Lewis 0.00730 ( 0.052% of 14) ================== ============================ Total non-Lewis 0.03019 ( 0.216% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99035) BD ( 1) C 1 - H 2 ( 62.25%) 0.7890* C 1 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) -0.0005 0.6934 0.0168 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7200 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0191 ( 37.75%) 0.6144* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 -0.0248 2. (1.99974) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 3. (1.99974) BD ( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 4. (1.99222) BD ( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 -0.6933 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 ( 50.00%) 0.7071* C 3 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 0.6933 0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 5. (1.99035) BD ( 1) C 3 - H 4 ( 62.25%) 0.7890* C 3 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) 0.0005 -0.6934 -0.0168 0.0015 0.0000 0.0000 0.0000 0.0000 0.7200 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0191 ( 37.75%) 0.6144* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0248 6. (1.99870) 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. (1.99870) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.00291) RY*( 1) C 1 s( 54.53%)p 0.83( 45.21%)d 0.00( 0.26%) 0.0000 0.0173 0.7375 0.0319 0.0000 0.0000 0.0000 0.0000 -0.0264 0.6719 0.0000 0.0000 0.0000 0.0000 0.0510 9. (0.00005) RY*( 2) C 1 s( 35.76%)p 1.30( 46.48%)d 0.50( 17.76%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.46%)p 0.00( 0.30%)d 0.00( 0.24%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 10.29%)p 0.78( 8.04%)d 7.94( 81.67%) 18. (0.00040) RY*( 1) H 2 s( 98.43%)p 0.02( 1.57%) 0.0011 0.9921 0.0000 0.0000 0.1253 19. (0.00013) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 20. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 21. (0.00003) RY*( 4) H 2 s( 1.63%)p60.28( 98.37%) 22. (0.00291) RY*( 1) C 3 s( 54.53%)p 0.83( 45.21%)d 0.00( 0.26%) 0.0000 0.0173 0.7375 0.0319 0.0000 0.0000 0.0000 0.0000 0.0264 -0.6719 0.0000 0.0000 0.0000 0.0000 0.0510 23. (0.00005) RY*( 2) C 3 s( 35.76%)p 1.30( 46.48%)d 0.50( 17.76%) 24. (0.00000) RY*( 3) C 3 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) C 3 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) C 3 s( 99.46%)p 0.00( 0.30%)d 0.00( 0.24%) 27. (0.00000) RY*( 6) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 29. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 30. (0.00000) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) C 3 s( 10.29%)p 0.78( 8.04%)d 7.94( 81.67%) 32. (0.00040) RY*( 1) H 4 s( 98.43%)p 0.02( 1.57%) 0.0011 0.9921 0.0000 0.0000 -0.1253 33. (0.00013) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 34. (0.00013) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 35. (0.00003) RY*( 4) H 4 s( 1.63%)p60.28( 98.37%) 36. (0.00594) BD*( 1) C 1 - H 2 ( 37.75%) 0.6144* C 1 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) 0.0005 -0.6934 -0.0168 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7200 0.0094 0.0000 0.0000 0.0000 0.0000 -0.0191 ( 62.25%) -0.7890* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 0.0248 37. (0.00000) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 38. (0.00000) BD*( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 39. (0.01101) BD*( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 -0.6933 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 ( 50.00%) -0.7071* C 3 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 0.6933 0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 40. (0.00594) BD*( 1) C 3 - H 4 ( 37.75%) 0.6144* C 3 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) -0.0005 0.6934 0.0168 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7200 0.0094 0.0000 0.0000 0.0000 0.0000 0.0191 ( 62.25%) -0.7890* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0248 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - C 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - C 3 180.0 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 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) C 3 3.59 2.04 0.076 1. BD ( 1) C 1 - H 2 / 39. BD*( 3) C 1 - C 3 6.79 1.64 0.094 1. BD ( 1) C 1 - H 2 / 40. BD*( 1) C 3 - H 4 4.57 1.09 0.063 4. BD ( 3) C 1 - C 3 / 36. BD*( 1) C 1 - H 2 3.43 1.35 0.061 4. BD ( 3) C 1 - C 3 / 40. BD*( 1) C 3 - H 4 3.43 1.35 0.061 5. BD ( 1) C 3 - H 4 / 8. RY*( 1) C 1 3.59 2.04 0.076 5. BD ( 1) C 3 - H 4 / 36. BD*( 1) C 1 - H 2 4.57 1.09 0.063 5. BD ( 1) C 3 - H 4 / 39. BD*( 3) C 1 - C 3 6.79 1.64 0.094 6. CR ( 1) C 1 / 18. RY*( 1) H 2 0.74 10.56 0.079 6. CR ( 1) C 1 / 22. RY*( 1) C 3 3.42 11.49 0.177 6. CR ( 1) C 1 / 36. BD*( 1) C 1 - H 2 1.16 10.54 0.099 6. CR ( 1) C 1 / 39. BD*( 3) C 1 - C 3 2.47 11.09 0.148 6. CR ( 1) C 1 / 40. BD*( 1) C 3 - H 4 4.83 10.54 0.202 7. CR ( 1) C 3 / 8. RY*( 1) C 1 3.42 11.49 0.177 7. CR ( 1) C 3 / 32. RY*( 1) H 4 0.74 10.56 0.079 7. CR ( 1) C 3 / 36. BD*( 1) C 1 - H 2 4.83 10.54 0.202 7. CR ( 1) C 3 / 39. BD*( 3) C 1 - C 3 2.47 11.09 0.148 7. CR ( 1) C 3 / 40. BD*( 1) C 3 - H 4 1.16 10.54 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2) 1. BD ( 1) C 1 - H 2 1.99035 -0.59487 39(g),40(v),22(v) 2. BD ( 1) C 1 - C 3 1.99974 -0.28204 3. BD ( 2) C 1 - C 3 1.99974 -0.28204 4. BD ( 3) C 1 - C 3 1.99222 -0.85317 36(g),40(g) 5. BD ( 1) C 3 - H 4 1.99035 -0.59487 39(g),36(v),8(v) 6. CR ( 1) C 1 1.99870 -10.04744 40(v),22(v),39(g),36(g) 18(v) 7. CR ( 1) C 3 1.99870 -10.04744 36(v),8(v),39(g),40(g),32(v) 8. RY*( 1) C 1 0.00291 1.44111 9. RY*( 2) C 1 0.00005 1.35080 10. RY*( 3) C 1 0.00000 0.57899 11. RY*( 4) C 1 0.00000 0.57899 12. RY*( 5) C 1 0.00000 3.83978 13. RY*( 6) C 1 0.00000 1.74649 14. RY*( 7) C 1 0.00000 2.14457 15. RY*( 8) C 1 0.00000 2.14457 16. RY*( 9) C 1 0.00000 1.74649 17. RY*( 10) C 1 0.00000 2.93559 18. RY*( 1) H 2 0.00040 0.51303 19. RY*( 2) H 2 0.00013 2.20423 20. RY*( 3) H 2 0.00013 2.20423 21. RY*( 4) H 2 0.00003 3.12031 22. RY*( 1) C 3 0.00291 1.44111 23. RY*( 2) C 3 0.00005 1.35080 24. RY*( 3) C 3 0.00000 0.57899 25. RY*( 4) C 3 0.00000 0.57899 26. RY*( 5) C 3 0.00000 3.83978 27. RY*( 6) C 3 0.00000 1.74649 28. RY*( 7) C 3 0.00000 2.14457 29. RY*( 8) C 3 0.00000 2.14457 30. RY*( 9) C 3 0.00000 1.74649 31. RY*( 10) C 3 0.00000 2.93559 32. RY*( 1) H 4 0.00040 0.51303 33. RY*( 2) H 4 0.00013 2.20423 34. RY*( 3) H 4 0.00013 2.20423 35. RY*( 4) H 4 0.00003 3.12031 36. BD*( 1) C 1 - H 2 0.00594 0.49667 37. BD*( 1) C 1 - C 3 0.00000 0.10350 38. BD*( 2) C 1 - C 3 0.00000 0.10350 39. BD*( 3) C 1 - C 3 0.01101 1.04150 40. BD*( 1) C 3 - H 4 0.00594 0.49667 ------------------------------- Total Lewis 13.96981 ( 99.7844%) Valence non-Lewis 0.02288 ( 0.1635%) Rydberg non-Lewis 0.00730 ( 0.0522%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|C2H2|ACH2718 |22-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||ethyne optimisation||0,1|C,0.,0.,-0.60 26750335|H,0.,0.,-1.6683906169|C,0.,0.,0.6026750335|H,0.,0.,1.66839061 69||Version=EM64W-G09RevD.01|State=1-SGG|HF=-77.3295667|RMSD=7.573e-00 9|RMSF=3.893e-006|Dipole=0.,0.,0.|Quadrupole=-1.5328394,-1.5328394,3.0 656787,0.,0.,0.|PG=D*H [C*(H1C1.C1H1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 15:48:07 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\ach2718_c2h2_optimisation1.chk" ------------------- ethyne optimisation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.6026750335 H,0,0.,0.,-1.6683906169 C,0,0.,0.,0.6026750335 H,0,0.,0.,1.6683906169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0657 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2054 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0657 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,3,4,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A4 L(1,3,4,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602675 2 1 0 0.000000 0.000000 -1.668391 3 6 0 0.000000 0.000000 0.602675 4 1 0 0.000000 0.000000 1.668391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.065716 0.000000 3 C 1.205350 2.271066 0.000000 4 H 2.271066 3.336781 1.065716 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 0.602675 2 1 0 0.000000 0.000000 1.668391 3 6 0 0.000000 0.000000 -0.602675 4 1 0 0.000000 0.000000 -1.668391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2725443 35.2725443 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7180976150 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.45D-03 NBF= 11 1 4 4 1 11 4 4 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 1 11 4 4 Initial guess from the checkpoint file: "H:\1styearlab\ach2718_c2h2_optimisation1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1227602. 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) = -77.3295667172 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 **** Warning!!: The largest alpha MO coefficient is 0.14763641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1202235. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.57D-15 1.11D-08 XBig12= 3.41D+01 3.83D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.57D-15 1.11D-08 XBig12= 1.73D+01 2.24D+00. 9 vectors produced by pass 2 Test12= 2.57D-15 1.11D-08 XBig12= 4.05D-01 3.53D-01. 9 vectors produced by pass 3 Test12= 2.57D-15 1.11D-08 XBig12= 4.16D-04 5.90D-03. 9 vectors produced by pass 4 Test12= 2.57D-15 1.11D-08 XBig12= 1.18D-06 4.86D-04. 7 vectors produced by pass 5 Test12= 2.57D-15 1.11D-08 XBig12= 1.13D-09 1.10D-05. 1 vectors produced by pass 6 Test12= 2.57D-15 1.11D-08 XBig12= 4.30D-13 2.76D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 53 with 9 vectors. Isotropic polarizability for W= 0.000000 14.72 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19210 -10.18970 -0.74272 -0.56415 -0.49027 Alpha occ. eigenvalues -- -0.28236 -0.28236 Alpha virt. eigenvalues -- 0.05057 0.05057 0.10620 0.14968 0.42605 Alpha virt. eigenvalues -- 0.47071 0.53290 0.53290 0.65423 0.65423 Alpha virt. eigenvalues -- 0.74638 0.81181 1.02263 1.19962 1.37690 Alpha virt. eigenvalues -- 1.37690 1.47715 1.54935 1.54935 1.93198 Alpha virt. eigenvalues -- 1.93198 1.94363 1.94363 2.24996 2.38204 Alpha virt. eigenvalues -- 2.38204 2.73101 3.03081 3.03081 3.34993 Alpha virt. eigenvalues -- 3.82749 4.57298 5.33563 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -10.19210 -10.18970 -0.74272 -0.56415 -0.49027 1 1 C 1S 0.70148 0.70233 -0.17490 -0.11347 0.00368 2 2S 0.03366 0.03559 0.33135 0.22723 0.00444 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 0.00072 -0.00077 -0.14716 0.20618 0.38857 6 3S -0.00375 -0.01630 0.25052 0.19869 0.00203 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 -0.00033 0.00667 0.02048 0.06806 0.05708 10 4XX -0.00742 -0.00702 -0.01659 -0.01063 0.00136 11 4YY -0.00742 -0.00702 -0.01659 -0.01063 0.00136 12 4ZZ -0.00566 -0.00503 0.00956 0.00517 0.00659 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00105 -0.00118 0.07911 0.22011 0.22526 17 2S 0.00098 -0.00049 -0.00190 0.12461 0.19724 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00061 0.00061 -0.00837 -0.01262 -0.00866 21 3 C 1S 0.70148 -0.70233 -0.17490 0.11347 0.00368 22 2S 0.03366 -0.03559 0.33135 -0.22723 0.00444 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00072 -0.00077 0.14716 0.20618 -0.38857 26 3S -0.00375 0.01630 0.25052 -0.19869 0.00203 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00033 0.00667 -0.02048 0.06806 -0.05708 30 4XX -0.00742 0.00702 -0.01659 0.01063 0.00136 31 4YY -0.00742 0.00702 -0.01659 0.01063 0.00136 32 4ZZ -0.00566 0.00503 0.00956 -0.00517 0.00659 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00105 0.00118 0.07911 -0.22011 0.22526 37 2S 0.00098 0.00049 -0.00190 -0.12461 0.19724 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ -0.00061 0.00061 0.00837 -0.01262 0.00866 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.28236 -0.28236 0.05057 0.05057 0.10620 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.10235 2 2S 0.00000 0.00000 0.00000 0.00000 -0.23741 3 2PX 0.41805 0.00000 0.41250 0.00000 0.00000 4 2PY 0.00000 0.41805 0.00000 0.41250 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09248 6 3S 0.00000 0.00000 0.00000 0.00000 0.32932 7 3PX 0.25306 0.00000 0.69613 0.00000 0.00000 8 3PY 0.00000 0.25306 0.00000 0.69613 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.63071 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00793 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00793 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.04373 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01770 0.00000 0.03043 0.00000 0.00000 15 4YZ 0.00000 -0.01770 0.00000 0.03043 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.12836 17 2S 0.00000 0.00000 0.00000 0.00000 1.78218 18 3PX 0.01134 0.00000 0.02406 0.00000 0.00000 19 3PY 0.00000 0.01134 0.00000 0.02406 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01294 21 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10235 22 2S 0.00000 0.00000 0.00000 0.00000 0.23741 23 2PX 0.41805 0.00000 -0.41250 0.00000 0.00000 24 2PY 0.00000 0.41805 0.00000 -0.41250 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09248 26 3S 0.00000 0.00000 0.00000 0.00000 -0.32932 27 3PX 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0.00000 0.00026 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71226 3 2PX 0.59585 4 2PY 0.59585 5 2PZ 0.80462 6 3S 0.55434 7 3PX 0.39497 8 3PY 0.39497 9 3PZ 0.12635 10 4XX -0.02548 11 4YY -0.02548 12 4ZZ 0.01631 13 4XY 0.00000 14 4XZ 0.00614 15 4YZ 0.00614 16 2 H 1S 0.51884 17 2S 0.31741 18 3PX 0.00305 19 3PY 0.00305 20 3PZ 0.00894 21 3 C 1S 1.99189 22 2S 0.71226 23 2PX 0.59585 24 2PY 0.59585 25 2PZ 0.80462 26 3S 0.55434 27 3PX 0.39497 28 3PY 0.39497 29 3PZ 0.12635 30 4XX -0.02548 31 4YY -0.02548 32 4ZZ 0.01631 33 4XY 0.00000 34 4XZ 0.00614 35 4YZ 0.00614 36 4 H 1S 0.51884 37 2S 0.31741 38 3PX 0.00305 39 3PY 0.00305 40 3PZ 0.00894 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.813273 0.368515 0.995999 -0.029077 2 H 0.368515 0.509710 -0.029077 0.002142 3 C 0.995999 -0.029077 4.813273 0.368515 4 H -0.029077 0.002142 0.368515 0.509710 Mulliken charges: 1 1 C -0.148710 2 H 0.148710 3 C -0.148710 4 H 0.148710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 C 0.000000 APT charges: 1 1 C -0.197162 2 H 0.197162 3 C -0.197162 4 H 0.197162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 C 0.000000 Electronic spatial extent (au): = 59.8449 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= -13.0012 YY= -13.0012 ZZ= -6.8161 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0617 YY= -2.0617 ZZ= 4.1234 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= -13.2992 YYYY= -13.2992 ZZZZ= -38.0569 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4331 XXZZ= -11.6768 YYZZ= -11.6768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471809761503D+01 E-N=-2.284582248749D+02 KE= 7.654915938553D+01 Symmetry AG KE= 3.783104445732D+01 Symmetry B1G KE= 9.616047789727D-35 Symmetry B2G KE= 2.859075144107D-32 Symmetry B3G KE= 3.773464277148D-32 Symmetry AU KE= 2.065346625876D-34 Symmetry B1U KE= 3.428633737685D+01 Symmetry B2U KE= 2.215888775680D+00 Symmetry B3U KE= 2.215888775680D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.192102 15.860777 2 (SGU)--O -10.189698 15.895077 3 (SGG)--O -0.742715 1.828946 4 (SGU)--O -0.564150 1.248092 5 (SGG)--O -0.490271 1.225799 6 (PIU)--O -0.282356 1.107944 7 (PIU)--O -0.282356 1.107944 8 (PIG)--V 0.050571 1.224070 9 (PIG)--V 0.050571 1.224070 10 (SGU)--V 0.106202 1.093898 11 (SGG)--V 0.149685 0.974993 12 (SGU)--V 0.426053 1.628258 13 (SGG)--V 0.470711 1.352408 14 (PIU)--V 0.532903 1.864285 15 (PIU)--V 0.532903 1.864285 16 (PIG)--V 0.654227 2.336184 17 (PIG)--V 0.654227 2.336184 18 (SGU)--V 0.746382 1.804702 19 (SGG)--V 0.811813 2.152252 20 (SGG)--V 1.022626 2.123981 21 (SGU)--V 1.199617 3.767240 22 (PIU)--V 1.376896 2.526469 23 (PIU)--V 1.376896 2.526469 24 (SGU)--V 1.477146 2.440558 25 (DLTG)--V 1.549350 2.614850 26 (DLTG)--V 1.549350 2.614850 27 (PIG)--V 1.931976 2.898991 28 (PIG)--V 1.931976 2.898991 29 (DLTU)--V 1.943628 3.038300 30 (DLTU)--V 1.943628 3.038300 31 (SGG)--V 2.249958 3.520964 32 (PIU)--V 2.382036 3.374397 33 (PIU)--V 2.382036 3.374397 34 (SGU)--V 2.731012 4.770241 35 (PIG)--V 3.030814 4.234704 36 (PIG)--V 3.030814 4.234704 37 (SGG)--V 3.349929 6.385907 38 (SGU)--V 3.827486 8.094637 39 (SGG)--V 4.572984 9.243646 40 (SGU)--V 5.335626 9.386000 Total kinetic energy from orbitals= 7.654915938553D+01 Exact polarizability: 7.998 0.000 7.998 0.000 0.000 28.154 Approx polarizability: 9.970 0.000 9.970 0.000 0.000 51.674 ******************************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: ethyne optimisation Storage needed: 5044 in NPA, 6551 in NBO ( 805306264 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99869 -10.04676 2 C 1 S Val( 2S) 1.01841 -0.15438 3 C 1 S Ryd( 3S) 0.00237 1.26455 4 C 1 S Ryd( 4S) 0.00001 3.65396 5 C 1 px Val( 2p) 0.99918 -0.09137 6 C 1 px Ryd( 3p) 0.00000 0.57868 7 C 1 py Val( 2p) 0.99918 -0.09137 8 C 1 py Ryd( 3p) 0.00000 0.57868 9 C 1 pz Val( 2p) 1.22248 0.03406 10 C 1 pz Ryd( 3p) 0.00172 1.10438 11 C 1 dxy Ryd( 3d) 0.00000 1.74649 12 C 1 dxz Ryd( 3d) 0.00068 2.14700 13 C 1 dyz Ryd( 3d) 0.00068 2.14700 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.74649 15 C 1 dz2 Ryd( 3d) 0.00078 3.55954 16 H 2 S Val( 1S) 0.75461 0.09212 17 H 2 S Ryd( 2S) 0.00039 0.50090 18 H 2 px Ryd( 2p) 0.00013 2.20423 19 H 2 py Ryd( 2p) 0.00013 2.20423 20 H 2 pz Ryd( 2p) 0.00052 3.14078 21 C 3 S Cor( 1S) 1.99869 -10.04676 22 C 3 S Val( 2S) 1.01841 -0.15438 23 C 3 S Ryd( 3S) 0.00237 1.26455 24 C 3 S Ryd( 4S) 0.00001 3.65396 25 C 3 px Val( 2p) 0.99918 -0.09137 26 C 3 px Ryd( 3p) 0.00000 0.57868 27 C 3 py Val( 2p) 0.99918 -0.09137 28 C 3 py Ryd( 3p) 0.00000 0.57868 29 C 3 pz Val( 2p) 1.22248 0.03406 30 C 3 pz Ryd( 3p) 0.00172 1.10438 31 C 3 dxy Ryd( 3d) 0.00000 1.74649 32 C 3 dxz Ryd( 3d) 0.00068 2.14700 33 C 3 dyz Ryd( 3d) 0.00068 2.14700 34 C 3 dx2y2 Ryd( 3d) 0.00000 1.74649 35 C 3 dz2 Ryd( 3d) 0.00078 3.55954 36 H 4 S Val( 1S) 0.75461 0.09212 37 H 4 S Ryd( 2S) 0.00039 0.50090 38 H 4 px Ryd( 2p) 0.00013 2.20423 39 H 4 py Ryd( 2p) 0.00013 2.20423 40 H 4 pz Ryd( 2p) 0.00052 3.14078 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24421 1.99869 4.23926 0.00626 6.24421 H 2 0.24421 0.00000 0.75461 0.00118 0.75579 C 3 -0.24421 1.99869 4.23926 0.00626 6.24421 H 4 0.24421 0.00000 0.75461 0.00118 0.75579 ======================================================================= * Total * 0.00000 3.99738 9.98775 0.01487 14.00000 Natural Population -------------------------------------------------------- Core 3.99738 ( 99.9344% of 4) Valence 9.98775 ( 99.8775% of 10) Natural Minimal Basis 13.98513 ( 99.8938% of 14) Natural Rydberg Basis 0.01487 ( 0.1062% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.22) H 2 1S( 0.75) C 3 [core]2S( 1.02)2p( 3.22) 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 13.96981 0.03019 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 3 -------------------------------------------------------- Core 3.99740 ( 99.935% of 4) Valence Lewis 9.97241 ( 99.724% of 10) ================== ============================ Total Lewis 13.96981 ( 99.784% of 14) ----------------------------------------------------- Valence non-Lewis 0.02288 ( 0.163% of 14) Rydberg non-Lewis 0.00730 ( 0.052% of 14) ================== ============================ Total non-Lewis 0.03019 ( 0.216% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99035) BD ( 1) C 1 - H 2 ( 62.25%) 0.7890* C 1 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) -0.0005 0.6934 0.0168 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7200 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0191 ( 37.75%) 0.6144* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 -0.0248 2. (1.99974) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 3. (1.99974) BD ( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 4. (1.99222) BD ( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 -0.6933 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 ( 50.00%) 0.7071* C 3 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 0.6933 0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 5. (1.99035) BD ( 1) C 3 - H 4 ( 62.25%) 0.7890* C 3 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) 0.0005 -0.6934 -0.0168 0.0015 0.0000 0.0000 0.0000 0.0000 0.7200 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0191 ( 37.75%) 0.6144* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0248 6. (1.99870) 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. (1.99870) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.00291) RY*( 1) C 1 s( 54.53%)p 0.83( 45.21%)d 0.00( 0.26%) 0.0000 0.0173 0.7375 0.0319 0.0000 0.0000 0.0000 0.0000 -0.0264 0.6719 0.0000 0.0000 0.0000 0.0000 0.0510 9. (0.00005) RY*( 2) C 1 s( 35.76%)p 1.30( 46.48%)d 0.50( 17.76%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 99.46%)p 0.00( 0.30%)d 0.00( 0.24%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 10.29%)p 0.78( 8.04%)d 7.94( 81.67%) 18. (0.00040) RY*( 1) H 2 s( 98.43%)p 0.02( 1.57%) 0.0011 0.9921 0.0000 0.0000 0.1253 19. (0.00013) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 20. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 21. (0.00003) RY*( 4) H 2 s( 1.63%)p60.28( 98.37%) 22. (0.00291) RY*( 1) C 3 s( 54.53%)p 0.83( 45.21%)d 0.00( 0.26%) 0.0000 0.0173 0.7375 0.0319 0.0000 0.0000 0.0000 0.0000 0.0264 -0.6719 0.0000 0.0000 0.0000 0.0000 0.0510 23. (0.00005) RY*( 2) C 3 s( 35.76%)p 1.30( 46.48%)d 0.50( 17.76%) 24. (0.00000) RY*( 3) C 3 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) C 3 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) C 3 s( 99.46%)p 0.00( 0.30%)d 0.00( 0.24%) 27. (0.00000) RY*( 6) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 29. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 30. (0.00000) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) C 3 s( 10.29%)p 0.78( 8.04%)d 7.94( 81.67%) 32. (0.00040) RY*( 1) H 4 s( 98.43%)p 0.02( 1.57%) 0.0011 0.9921 0.0000 0.0000 -0.1253 33. (0.00013) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 34. (0.00013) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 35. (0.00003) RY*( 4) H 4 s( 1.63%)p60.28( 98.37%) 36. (0.00594) BD*( 1) C 1 - H 2 ( 37.75%) 0.6144* C 1 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) 0.0005 -0.6934 -0.0168 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7200 0.0094 0.0000 0.0000 0.0000 0.0000 -0.0191 ( 62.25%) -0.7890* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 0.0248 37. (0.00000) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 38. (0.00000) BD*( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 39. (0.01101) BD*( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 -0.6933 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 ( 50.00%) -0.7071* C 3 s( 51.85%)p 0.93( 48.11%)d 0.00( 0.04%) -0.0001 0.7197 -0.0239 0.0016 0.0000 0.0000 0.0000 0.0000 0.6933 0.0211 0.0000 0.0000 0.0000 0.0000 0.0192 40. (0.00594) BD*( 1) C 3 - H 4 ( 37.75%) 0.6144* C 3 s( 48.11%)p 1.08( 51.85%)d 0.00( 0.04%) -0.0005 0.6934 0.0168 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7200 0.0094 0.0000 0.0000 0.0000 0.0000 0.0191 ( 62.25%) -0.7890* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0248 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - C 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - C 3 180.0 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 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) C 3 3.59 2.04 0.076 1. BD ( 1) C 1 - H 2 / 39. BD*( 3) C 1 - C 3 6.79 1.64 0.094 1. BD ( 1) C 1 - H 2 / 40. BD*( 1) C 3 - H 4 4.57 1.09 0.063 4. BD ( 3) C 1 - C 3 / 36. BD*( 1) C 1 - H 2 3.43 1.35 0.061 4. BD ( 3) C 1 - C 3 / 40. BD*( 1) C 3 - H 4 3.43 1.35 0.061 5. BD ( 1) C 3 - H 4 / 8. RY*( 1) C 1 3.59 2.04 0.076 5. BD ( 1) C 3 - H 4 / 36. BD*( 1) C 1 - H 2 4.57 1.09 0.063 5. BD ( 1) C 3 - H 4 / 39. BD*( 3) C 1 - C 3 6.79 1.64 0.094 6. CR ( 1) C 1 / 18. RY*( 1) H 2 0.74 10.56 0.079 6. CR ( 1) C 1 / 22. RY*( 1) C 3 3.42 11.49 0.177 6. CR ( 1) C 1 / 36. BD*( 1) C 1 - H 2 1.16 10.54 0.099 6. CR ( 1) C 1 / 39. BD*( 3) C 1 - C 3 2.47 11.09 0.148 6. CR ( 1) C 1 / 40. BD*( 1) C 3 - H 4 4.83 10.54 0.202 7. CR ( 1) C 3 / 8. RY*( 1) C 1 3.42 11.49 0.177 7. CR ( 1) C 3 / 32. RY*( 1) H 4 0.74 10.56 0.079 7. CR ( 1) C 3 / 36. BD*( 1) C 1 - H 2 4.83 10.54 0.202 7. CR ( 1) C 3 / 39. BD*( 3) C 1 - C 3 2.47 11.09 0.148 7. CR ( 1) C 3 / 40. BD*( 1) C 3 - H 4 1.16 10.54 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2) 1. BD ( 1) C 1 - H 2 1.99035 -0.59487 39(g),40(v),22(v) 2. BD ( 1) C 1 - C 3 1.99974 -0.28204 3. BD ( 2) C 1 - C 3 1.99974 -0.28204 4. BD ( 3) C 1 - C 3 1.99222 -0.85317 36(g),40(g) 5. BD ( 1) C 3 - H 4 1.99035 -0.59487 39(g),36(v),8(v) 6. CR ( 1) C 1 1.99870 -10.04744 40(v),22(v),39(g),36(g) 18(v) 7. CR ( 1) C 3 1.99870 -10.04744 36(v),8(v),39(g),40(g),32(v) 8. RY*( 1) C 1 0.00291 1.44111 9. RY*( 2) C 1 0.00005 1.35080 10. RY*( 3) C 1 0.00000 0.57899 11. RY*( 4) C 1 0.00000 0.57899 12. RY*( 5) C 1 0.00000 3.83978 13. RY*( 6) C 1 0.00000 1.74649 14. RY*( 7) C 1 0.00000 2.14457 15. RY*( 8) C 1 0.00000 2.14457 16. RY*( 9) C 1 0.00000 1.74649 17. RY*( 10) C 1 0.00000 2.93559 18. RY*( 1) H 2 0.00040 0.51303 19. RY*( 2) H 2 0.00013 2.20423 20. RY*( 3) H 2 0.00013 2.20423 21. RY*( 4) H 2 0.00003 3.12031 22. RY*( 1) C 3 0.00291 1.44111 23. RY*( 2) C 3 0.00005 1.35080 24. RY*( 3) C 3 0.00000 0.57899 25. RY*( 4) C 3 0.00000 0.57899 26. RY*( 5) C 3 0.00000 3.83978 27. RY*( 6) C 3 0.00000 1.74649 28. RY*( 7) C 3 0.00000 2.14457 29. RY*( 8) C 3 0.00000 2.14457 30. RY*( 9) C 3 0.00000 1.74649 31. RY*( 10) C 3 0.00000 2.93559 32. RY*( 1) H 4 0.00040 0.51303 33. RY*( 2) H 4 0.00013 2.20423 34. RY*( 3) H 4 0.00013 2.20423 35. RY*( 4) H 4 0.00003 3.12031 36. BD*( 1) C 1 - H 2 0.00594 0.49667 37. BD*( 1) C 1 - C 3 0.00000 0.10350 38. BD*( 2) C 1 - C 3 0.00000 0.10350 39. BD*( 3) C 1 - C 3 0.01101 1.04150 40. BD*( 1) C 3 - H 4 0.00594 0.49667 ------------------------------- Total Lewis 13.96981 ( 99.7844%) Valence non-Lewis 0.02288 ( 0.1635%) Rydberg non-Lewis 0.00730 ( 0.0522%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0014 0.0014 4.4399 4.4399 563.1698 Low frequencies --- 563.1698 773.3624 773.3624 Diagonal vibrational polarizability: 3.5818221 3.5818221 0.1947090 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIG PIG PIU Frequencies -- 563.1698 563.1698 773.3624 Red. masses -- 1.5715 1.5715 1.0848 Frc consts -- 0.2937 0.2937 0.3823 IR Inten -- 0.0000 0.0000 79.6044 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 2 1 -0.69 0.00 0.00 0.00 -0.69 0.00 -0.02 0.70 0.00 3 6 -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 4 1 0.69 0.00 0.00 0.00 0.69 0.00 -0.02 0.70 0.00 4 5 6 PIU SGG SGU Frequencies -- 773.3624 2085.9264 3436.0377 Red. masses -- 1.0848 3.8169 1.0848 Frc consts -- 0.3823 9.7851 7.5461 IR Inten -- 79.6044 0.0000 85.4218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.06 2 1 0.70 0.02 0.00 0.00 0.00 0.61 0.00 0.00 -0.70 3 6 -0.06 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.06 4 1 0.70 0.02 0.00 0.00 0.00 -0.61 0.00 0.00 -0.70 7 SGG Frequencies -- 3535.6141 Red. masses -- 1.2291 Frc consts -- 9.0527 IR Inten -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 -0.10 2 1 0.00 0.00 0.70 3 6 0.00 0.00 0.10 4 1 0.00 0.00 -0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 26.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 51.16561 51.16561 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.69281 Rotational constant (GHZ): 35.272544 Zero-point vibrational energy 70164.8 (Joules/Mol) 16.76980 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 810.27 810.27 1112.69 1112.69 3001.18 (Kelvin) 4943.69 5086.95 Zero-point correction= 0.026724 (Hartree/Particle) Thermal correction to Energy= 0.029621 Thermal correction to Enthalpy= 0.030565 Thermal correction to Gibbs Free Energy= 0.007718 Sum of electronic and zero-point Energies= -77.302842 Sum of electronic and thermal Energies= -77.299946 Sum of electronic and thermal Enthalpies= -77.299002 Sum of electronic and thermal Free Energies= -77.321849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.587 8.590 48.087 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.592 1.987 10.886 Vibrational 17.106 3.622 1.496 Vibration 1 0.919 1.111 0.518 Vibration 2 0.919 1.111 0.518 Q Log10(Q) Ln(Q) Total Bot 0.281952D-03 -3.549825 -8.173775 Total V=0 0.552720D+09 8.742505 20.130362 Vib (Bot) 0.613863D-12 -12.211928 -28.119004 Vib (Bot) 1 0.275125D+00 -0.560469 -1.290528 Vib (Bot) 2 0.275125D+00 -0.560469 -1.290528 Vib (V=0) 0.120338D+01 0.080402 0.185133 Vib (V=0) 1 0.107070D+01 0.029666 0.068309 Vib (V=0) 2 0.107070D+01 0.029666 0.068309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521564D+07 6.717307 15.467172 Rotational 0.880635D+02 1.944796 4.478058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000006627 2 1 0.000000000 0.000000000 0.000006846 3 6 0.000000000 0.000000000 -0.000006627 4 1 0.000000000 0.000000000 -0.000006846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006846 RMS 0.000003890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013474 RMS 0.000006271 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41554 R2 -0.00527 1.13331 R3 0.00013 -0.00527 0.41554 A1 0.00000 0.00000 0.00000 0.05759 A2 0.00000 0.00000 0.00000 0.02775 0.05759 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.05759 A4 0.02775 0.05759 ITU= 0 Eigenvalues --- 0.02984 0.02984 0.08534 0.08534 0.41540 Eigenvalues --- 0.41559 1.13338 Angle between quadratic step and forces= 27.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.25D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01391 -0.00001 0.00000 -0.00002 -0.00002 2.01389 R2 2.27778 -0.00001 0.00000 -0.00001 -0.00001 2.27777 R3 2.01391 -0.00001 0.00000 -0.00002 -0.00002 2.01389 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.949507D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0657 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2054 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0657 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,3,4,-1,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,3,4,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|C2H2|ACH2718 |22-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||ethyne optimisation||0,1|C,0.,0.,-0.6026750335|H,0., 0.,-1.6683906169|C,0.,0.,0.6026750335|H,0.,0.,1.6683906169||Version=EM 64W-G09RevD.01|State=1-SGG|HF=-77.3295667|RMSD=5.650e-010|RMSF=3.890e- 006|ZeroPoint=0.0267244|Thermal=0.0296209|Dipole=0.,0.,0.|DipoleDeriv= -0.1948313,0.,0.,0.,-0.1948313,0.,0.,0.,-0.2018248,0.1948313,0.,0.,0., 0.1948313,0.,0.,0.,0.2018248,-0.1948313,0.,0.,0.,-0.1948313,0.,0.,0.,- 0.2018248,0.1948313,0.,0.,0.,0.1948313,0.,0.,0.,0.2018248|Polar=7.9982 394,0.,7.9982394,0.,0.,28.1539551|PG=D*H [C*(H1C1.C1H1)]|NImag=0||0.03 872199,0.,0.03872199,0.,0.,1.55939023,-0.02070776,0.,0.,0.01420194,0., -0.02070776,0.,0.,0.01420194,0.,0.,-0.42080995,0.,0.,0.41553706,-0.017 67843,0.,0.,-0.00033580,0.,0.,0.03872199,0.,-0.01767843,0.,0.,-0.00033 580,0.,0.,0.03872199,0.,0.,-1.14398785,0.,0.,0.00540757,0.,0.,1.559390 23,-0.00033580,0.,0.,0.00684162,0.,0.,-0.02070776,0.,0.,0.01420194,0., -0.00033580,0.,0.,0.00684162,0.,0.,-0.02070776,0.,0.,0.01420194,0.,0., 0.00540757,0.,0.,-0.00013468,0.,0.,-0.42080995,0.,0.,0.41553706||0.,0. ,-0.00000663,0.,0.,-0.00000685,0.,0.,0.00000663,0.,0.,0.00000685|||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 15:48:32 2019.