Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385476/Gau-97296.inp" -scrdir="/scratch/webmo-1704971/385476/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 97297. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------- C2H2 acetylene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.06327 C 0. 0. -1.1957 H 0. 0. -2.25897 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.063267 3 6 0 0.000000 0.000000 -1.195702 4 1 0 0.000000 0.000000 -2.258969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.063267 0.000000 3 C 1.195702 2.258969 0.000000 4 H 2.258969 3.322236 1.063267 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 0.597851 2 1 0 0.000000 0.000000 1.661118 3 6 0 0.000000 0.000000 -0.597851 4 1 0 0.000000 0.000000 -1.661118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.7410162 35.7410162 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.8750155455 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= 66 RedAO= T EigKep= 9.96D-05 NBF= 17 2 7 7 2 17 7 7 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 2 17 7 7 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=16749224. 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) = -77.3579256919 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.18189 -10.17933 -0.76198 -0.57479 -0.50640 Alpha occ. eigenvalues -- -0.30167 -0.30167 Alpha virt. eigenvalues -- 0.01276 0.01276 0.01826 0.02206 0.06669 Alpha virt. eigenvalues -- 0.06669 0.07153 0.13357 0.13357 0.13756 Alpha virt. eigenvalues -- 0.17809 0.21220 0.34907 0.38818 0.50910 Alpha virt. eigenvalues -- 0.50910 0.58431 0.58431 0.59480 0.59480 Alpha virt. eigenvalues -- 0.69077 0.69264 0.73895 0.73895 0.79216 Alpha virt. eigenvalues -- 0.86798 0.88354 0.88354 1.00479 1.12482 Alpha virt. eigenvalues -- 1.12482 1.30492 1.69224 1.86679 1.86679 Alpha virt. eigenvalues -- 2.16179 2.16179 2.53793 2.59915 2.76692 Alpha virt. eigenvalues -- 2.76692 2.84352 2.91378 2.91378 2.95410 Alpha virt. eigenvalues -- 3.06097 3.06097 3.18524 3.18524 3.31509 Alpha virt. eigenvalues -- 3.37560 3.37560 3.54281 3.76787 3.83626 Alpha virt. eigenvalues -- 3.83626 4.77024 23.46319 24.76467 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -10.18189 -10.17933 -0.76198 -0.57479 -0.50640 1 1 C 1S 0.39773 0.39816 -0.09565 -0.06225 -0.00137 2 2S 0.32788 0.32695 -0.14785 -0.09802 -0.00157 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 -0.00007 0.00109 -0.08295 0.09542 0.19268 6 3S 0.01112 0.02009 0.38680 0.26349 -0.00094 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 0.00286 -0.00958 -0.08763 0.12051 0.22634 10 4S -0.00362 0.03296 0.17826 0.23242 0.05974 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00027 -0.01243 -0.01370 0.03291 0.09576 14 5S -0.00057 -0.02471 0.00304 -0.13069 0.00651 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00267 0.00482 0.00953 0.03617 0.00797 18 6D 0 0.00096 0.00224 0.01721 0.01017 -0.00409 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00186 0.00887 0.00215 0.00450 0.00645 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00004 -0.00027 0.04529 0.13571 0.13864 29 2S -0.00582 -0.00793 0.05466 0.18589 0.20113 30 3S 0.00399 0.00423 -0.00657 0.03465 0.04830 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00252 0.00198 -0.00699 -0.02171 -0.02426 34 3 C 1S 0.39773 -0.39816 -0.09565 0.06225 -0.00137 35 2S 0.32788 -0.32695 -0.14785 0.09802 -0.00157 36 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ 0.00007 0.00109 0.08295 0.09542 -0.19268 39 3S 0.01112 -0.02009 0.38680 -0.26349 -0.00094 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PZ -0.00286 -0.00958 0.08763 0.12051 -0.22634 43 4S -0.00362 -0.03296 0.17826 -0.23242 0.05974 44 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PZ -0.00027 -0.01243 0.01370 0.03291 -0.09576 47 5S -0.00057 0.02471 0.00304 0.13069 0.00651 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PZ 0.00267 0.00482 -0.00953 0.03617 -0.00797 51 6D 0 0.00096 -0.00224 0.01721 -0.01017 -0.00409 52 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 55 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 7D 0 0.00186 -0.00887 0.00215 -0.00450 0.00645 57 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 60 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00004 0.00027 0.04529 -0.13571 0.13864 62 2S -0.00582 0.00793 0.05466 -0.18589 0.20113 63 3S 0.00399 -0.00423 -0.00657 -0.03465 0.04830 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PZ -0.00252 0.00198 0.00699 -0.02171 0.02426 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGG)--V Eigenvalues -- -0.30167 -0.30167 0.01276 0.01276 0.01826 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01957 2 2S 0.00000 0.00000 0.00000 0.00000 0.03150 3 2PX 0.00000 0.19365 0.00000 0.15808 0.00000 4 2PY 0.19365 0.00000 0.15808 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03448 6 3S 0.00000 0.00000 0.00000 0.00000 -0.02122 7 3PX 0.00000 0.28793 0.00000 0.22225 0.00000 8 3PY 0.28793 0.00000 0.22225 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12102 10 4S 0.00000 0.00000 0.00000 0.00000 -0.25377 11 4PX 0.00000 0.21754 0.00000 0.38746 0.00000 12 4PY 0.21754 0.00000 0.38746 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01702 14 5S 0.00000 0.00000 0.00000 0.00000 1.06939 15 5PX 0.00000 0.02515 0.00000 0.99935 0.00000 16 5PY 0.02515 0.00000 0.99935 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.96559 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00298 19 6D+1 0.00000 -0.01505 0.00000 0.01298 0.00000 20 6D-1 -0.01505 0.00000 0.01298 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.11920 24 7D+1 0.00000 -0.01205 0.00000 0.07885 0.00000 25 7D-1 -0.01205 0.00000 0.07885 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02870 29 2S 0.00000 0.00000 0.00000 0.00000 0.17639 30 3S 0.00000 0.00000 0.00000 0.00000 -0.58293 31 4PX 0.00000 0.01740 0.00000 0.02550 0.00000 32 4PY 0.01740 0.00000 0.02550 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01087 34 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.01957 35 2S 0.00000 0.00000 0.00000 0.00000 0.03150 36 2PX 0.00000 0.19365 0.00000 -0.15808 0.00000 37 2PY 0.19365 0.00000 -0.15808 0.00000 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.03448 39 3S 0.00000 0.00000 0.00000 0.00000 -0.02122 40 3PX 0.00000 0.28793 0.00000 -0.22225 0.00000 41 3PY 0.28793 0.00000 -0.22225 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.12102 43 4S 0.00000 0.00000 0.00000 0.00000 -0.25377 44 4PX 0.00000 0.21754 0.00000 -0.38746 0.00000 45 4PY 0.21754 0.00000 -0.38746 0.00000 0.00000 46 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01702 47 5S 0.00000 0.00000 0.00000 0.00000 1.06939 48 5PX 0.00000 0.02515 0.00000 -0.99935 0.00000 49 5PY 0.02515 0.00000 -0.99935 0.00000 0.00000 50 5PZ 0.00000 0.00000 0.00000 0.00000 -0.96559 51 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00298 52 6D+1 0.00000 0.01505 0.00000 0.01298 0.00000 53 6D-1 0.01505 0.00000 0.01298 0.00000 0.00000 54 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 7D 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0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PX 0.00000 -0.00012 0.00000 0.00000 -0.00000 65 4PY -0.00000 0.00000 -0.00012 -0.00000 0.00000 66 4PZ 0.00011 0.00000 0.00000 -0.00000 0.00000 56 57 58 59 60 56 7D 0 0.00030 57 7D+1 0.00000 0.00029 58 7D-1 0.00000 0.00000 0.00029 59 7D+2 0.00000 0.00000 0.00000 -0.00000 60 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00151 0.00000 0.00000 0.00000 0.00000 62 2S 0.00173 0.00000 0.00000 -0.00000 0.00000 63 3S 0.00010 0.00000 0.00000 0.00000 0.00000 64 4PX 0.00000 -0.00022 0.00000 0.00000 -0.00000 65 4PY -0.00000 0.00000 -0.00022 -0.00000 0.00000 66 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.07938 62 2S 0.07853 0.15618 63 3S 0.00830 0.02484 0.00722 64 4PX 0.00000 0.00000 0.00000 0.00061 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00061 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 4PZ 0.00224 Gross orbital populations: 1 1 1 C 1S 1.10337 2 2S 0.88473 3 2PX 0.18834 4 2PY 0.18834 5 2PZ 0.27972 6 3S 0.78647 7 3PX 0.43722 8 3PY 0.43722 9 3PZ 0.49688 10 4S 0.47483 11 4PX 0.33433 12 4PY 0.33433 13 4PZ 0.11903 14 5S -0.02575 15 5PX 0.02274 16 5PY 0.02274 17 5PZ 0.03155 18 6D 0 0.00583 19 6D+1 0.00319 20 6D-1 0.00319 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00149 24 7D+1 0.00756 25 7D-1 0.00756 26 7D+2 -0.00000 27 7D-2 0.00000 28 2 H 1S 0.26918 29 2S 0.48829 30 3S 0.06517 31 4PX 0.00662 32 4PY 0.00662 33 4PZ 0.01919 34 3 C 1S 1.10337 35 2S 0.88473 36 2PX 0.18834 37 2PY 0.18834 38 2PZ 0.27972 39 3S 0.78647 40 3PX 0.43722 41 3PY 0.43722 42 3PZ 0.49688 43 4S 0.47483 44 4PX 0.33433 45 4PY 0.33433 46 4PZ 0.11903 47 5S -0.02575 48 5PX 0.02274 49 5PY 0.02274 50 5PZ 0.03155 51 6D 0 0.00583 52 6D+1 0.00319 53 6D-1 0.00319 54 6D+2 0.00000 55 6D-2 0.00000 56 7D 0 0.00149 57 7D+1 0.00756 58 7D-1 0.00756 59 7D+2 -0.00000 60 7D-2 0.00000 61 4 H 1S 0.26918 62 2S 0.48829 63 3S 0.06517 64 4PX 0.00662 65 4PY 0.00662 66 4PZ 0.01919 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.770892 0.391164 0.989367 -0.006504 2 H 0.391164 0.469565 -0.006504 0.000855 3 C 0.989367 -0.006504 4.770892 0.391164 4 H -0.006504 0.000855 0.391164 0.469565 Mulliken charges: 1 1 C -0.144919 2 H 0.144919 3 C -0.144919 4 H 0.144919 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): = 60.7591 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= -13.8082 YY= -13.8082 ZZ= -6.9980 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2701 YY= -2.2701 ZZ= 4.5401 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= -17.5838 YYYY= -17.5838 ZZZZ= -37.8235 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8613 XXZZ= -12.6571 YYZZ= -12.6571 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.487501554547D+01 E-N=-2.291525806067D+02 KE= 7.701108546362D+01 Symmetry AG KE= 3.811493651493D+01 Symmetry B1G KE= 1.199732582172D-34 Symmetry B2G KE= 8.126051099978D-31 Symmetry B3G KE= 7.914082291550D-31 Symmetry AU KE= 4.847965827747D-34 Symmetry B1U KE= 3.441926529468D+01 Symmetry B2U KE= 2.238441827004D+00 Symmetry B3U KE= 2.238441827004D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.181887 15.940209 2 (SGU)--O -10.179331 15.955548 3 (SGG)--O -0.761980 1.850058 4 (SGU)--O -0.574795 1.254085 5 (SGG)--O -0.506400 1.267201 6 (PIU)--O -0.301672 1.119221 7 (PIU)--O -0.301672 1.119221 8 (PIG)--V 0.012757 0.848487 9 (PIG)--V 0.012757 0.848487 10 (SGG)--V 0.018260 0.209420 11 (SGU)--V 0.022061 0.322163 12 (PIU)--V 0.066686 0.247569 13 (PIU)--V 0.066686 0.247569 14 (SGG)--V 0.071526 0.362307 15 (PIG)--V 0.133569 0.669821 16 (PIG)--V 0.133569 0.669821 17 (SGU)--V 0.137561 0.638908 18 (SGU)--V 0.178093 0.592528 19 (SGG)--V 0.212201 0.770441 20 (SGU)--V 0.349069 1.006973 21 (SGG)--V 0.388179 1.088328 22 (PIU)--V 0.509105 1.258221 23 (PIU)--V 0.509105 1.258221 24 (DLTG)--V 0.584311 1.025029 25 (DLTG)--V 0.584311 1.025029 26 (PIG)--V 0.594802 1.608024 27 (PIG)--V 0.594802 1.608024 28 (SGU)--V 0.690769 1.527302 29 (SGG)--V 0.692643 1.065166 30 (PIU)--V 0.738948 1.393829 31 (PIU)--V 0.738948 1.393829 32 (SGG)--V 0.792156 2.531977 33 (SGU)--V 0.867979 2.253692 34 (DLTU)--V 0.883540 1.296008 35 (DLTU)--V 0.883540 1.296008 36 (SGU)--V 1.004795 2.030887 37 (PIG)--V 1.124816 1.812289 38 (PIG)--V 1.124816 1.812289 39 (SGG)--V 1.304917 2.018299 40 (SGU)--V 1.692239 4.278537 41 (PIU)--V 1.866790 2.692061 42 (PIU)--V 1.866790 2.692061 43 (PIG)--V 2.161791 3.146961 44 (PIG)--V 2.161791 3.146961 45 (SGG)--V 2.537934 3.890471 46 (SGU)--V 2.599149 4.697564 47 (PIU)--V 2.766924 6.288012 48 (PIU)--V 2.766924 6.288012 49 (SGG)--V 2.843519 4.706563 50 (PIU)--V 2.913780 4.534248 51 (PIU)--V 2.913780 4.534248 52 (SGU)--V 2.954098 4.538460 53 (PIG)--V 3.060968 6.185414 54 (PIG)--V 3.060968 6.185414 55 (DLTG)--V 3.185243 4.810042 56 (DLTG)--V 3.185243 4.810042 57 (SGG)--V 3.315088 5.615539 58 (DLTU)--V 3.375604 5.039993 59 (DLTU)--V 3.375604 5.039993 60 (SGG)--V 3.542809 6.297077 61 (SGU)--V 3.767875 6.354975 62 (PIG)--V 3.836263 5.662164 63 (PIG)--V 3.836263 5.662164 64 (SGU)--V 4.770235 7.384752 65 (SGG)--V 23.463189 60.110657 66 (SGU)--V 24.764667 60.806815 Total kinetic energy from orbitals= 7.701108546362D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H2 acetylene Storage needed: 13452 in NPA, 17665 in NBO (********** available) GSVD: LWork= 132 too small for GESVD, short by 7920 words or 7920 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99878 -10.03456 2 C 1 S Val( 2S) 1.01288 -0.16025 3 C 1 S Ryd( 4S) 0.00513 0.71237 4 C 1 S Ryd( 3S) 0.00003 0.39437 5 C 1 S Ryd( 5S) 0.00000 22.92154 6 C 1 px Val( 2p) 0.99910 -0.10645 7 C 1 px Ryd( 4p) 0.00001 1.31390 8 C 1 px Ryd( 3p) 0.00005 0.28601 9 C 1 px Ryd( 5p) 0.00000 1.84786 10 C 1 py Val( 2p) 0.99910 -0.10645 11 C 1 py Ryd( 4p) 0.00001 1.31390 12 C 1 py Ryd( 3p) 0.00005 0.28601 13 C 1 py Ryd( 5p) 0.00000 1.84786 14 C 1 pz Val( 2p) 1.20504 0.02470 15 C 1 pz Ryd( 4p) 0.00108 1.73039 16 C 1 pz Ryd( 3p) 0.00018 0.83634 17 C 1 pz Ryd( 5p) 0.00006 2.13958 18 C 1 dxy Ryd( 4d) 0.00000 2.77427 19 C 1 dxy Ryd( 3d) 0.00000 1.24008 20 C 1 dxz Ryd( 4d) 0.00069 2.80127 21 C 1 dxz Ryd( 3d) 0.00002 1.89281 22 C 1 dyz Ryd( 4d) 0.00069 2.80127 23 C 1 dyz Ryd( 3d) 0.00002 1.89281 24 C 1 dx2y2 Ryd( 4d) 0.00000 2.77427 25 C 1 dx2y2 Ryd( 3d) 0.00000 1.24008 26 C 1 dz2 Ryd( 4d) 0.00076 3.82559 27 C 1 dz2 Ryd( 3d) 0.00009 2.67982 28 H 2 S Val( 1S) 0.77438 0.04613 29 H 2 S Ryd( 3S) 0.00075 1.68951 30 H 2 S Ryd( 2S) 0.00026 0.74631 31 H 2 px Ryd( 2p) 0.00015 1.70736 32 H 2 py Ryd( 2p) 0.00015 1.70736 33 H 2 pz Ryd( 2p) 0.00060 2.83648 34 C 3 S Cor( 1S) 1.99878 -10.03456 35 C 3 S Val( 2S) 1.01288 -0.16025 36 C 3 S Ryd( 4S) 0.00513 0.71237 37 C 3 S Ryd( 3S) 0.00003 0.39437 38 C 3 S Ryd( 5S) 0.00000 22.92154 39 C 3 px Val( 2p) 0.99910 -0.10645 40 C 3 px Ryd( 4p) 0.00001 1.31390 41 C 3 px Ryd( 3p) 0.00005 0.28601 42 C 3 px Ryd( 5p) 0.00000 1.84786 43 C 3 py Val( 2p) 0.99910 -0.10645 44 C 3 py Ryd( 4p) 0.00001 1.31390 45 C 3 py Ryd( 3p) 0.00005 0.28601 46 C 3 py Ryd( 5p) 0.00000 1.84786 47 C 3 pz Val( 2p) 1.20504 0.02470 48 C 3 pz Ryd( 4p) 0.00108 1.73039 49 C 3 pz Ryd( 3p) 0.00018 0.83634 50 C 3 pz Ryd( 5p) 0.00006 2.13958 51 C 3 dxy Ryd( 4d) 0.00000 2.77427 52 C 3 dxy Ryd( 3d) 0.00000 1.24008 53 C 3 dxz Ryd( 4d) 0.00069 2.80127 54 C 3 dxz Ryd( 3d) 0.00002 1.89281 55 C 3 dyz Ryd( 4d) 0.00069 2.80127 56 C 3 dyz Ryd( 3d) 0.00002 1.89281 57 C 3 dx2y2 Ryd( 4d) 0.00000 2.77427 58 C 3 dx2y2 Ryd( 3d) 0.00000 1.24008 59 C 3 dz2 Ryd( 4d) 0.00076 3.82559 60 C 3 dz2 Ryd( 3d) 0.00009 2.67982 61 H 4 S Val( 1S) 0.77438 0.04613 62 H 4 S Ryd( 3S) 0.00075 1.68951 63 H 4 S Ryd( 2S) 0.00026 0.74631 64 H 4 px Ryd( 2p) 0.00015 1.70736 65 H 4 py Ryd( 2p) 0.00015 1.70736 66 H 4 pz Ryd( 2p) 0.00060 2.83648 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom H 2 Population inversion found on atom C 3 Population inversion found on atom H 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22372 1.99878 4.21611 0.00883 6.22372 H 2 0.22372 0.00000 0.77438 0.00190 0.77628 C 3 -0.22372 1.99878 4.21611 0.00883 6.22372 H 4 0.22372 0.00000 0.77438 0.00190 0.77628 ======================================================================= * Total * -0.00000 3.99757 9.98098 0.02145 14.00000 Natural Population -------------------------------------------------------- Core 3.99757 ( 99.9392% of 4) Valence 9.98098 ( 99.8098% of 10) Natural Minimal Basis 13.97855 ( 99.8468% of 14) Natural Rydberg Basis 0.02145 ( 0.1532% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.20)4S( 0.01) H 2 1S( 0.77) C 3 [core]2S( 1.01)2p( 3.20)4S( 0.01) H 4 1S( 0.77) 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 13.96814 0.03186 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 3.99759 ( 99.940% of 4) Valence Lewis 9.97055 ( 99.706% of 10) ================== ============================ Total Lewis 13.96814 ( 99.772% of 14) ----------------------------------------------------- Valence non-Lewis 0.02165 ( 0.155% of 14) Rydberg non-Lewis 0.01021 ( 0.073% of 14) ================== ============================ Total non-Lewis 0.03186 ( 0.228% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98954) BD ( 1) C 1 - H 2 ( 61.24%) 0.7825* C 1 s( 47.87%)p 1.09( 52.10%)d 0.00( 0.03%) -0.0005 0.6913 0.0300 0.0015 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7218 -0.0046 -0.0070 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0028 ( 38.76%) 0.6226* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0030 0.0002 0.0000 0.0000 -0.0258 2. (1.99971) 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 0.0000 0.9996 -0.0028 0.0068 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0042 0.0000 0.0000 0.0000 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 0.0000 0.9996 -0.0028 0.0068 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0262 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99971) 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 0.0000 0.0000 0.0000 0.9996 -0.0028 0.0068 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0042 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0028 0.0068 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0262 0.0042 0.0000 0.0000 0.0000 0.0000 4. (1.99205) BD ( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 52.26%)p 0.91( 47.68%)d 0.00( 0.06%) -0.0001 0.7219 -0.0394 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6902 -0.0163 0.0087 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.0088 ( 50.00%) 0.7071* C 3 s( 52.26%)p 0.91( 47.68%)d 0.00( 0.06%) -0.0001 0.7219 -0.0394 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6902 0.0163 -0.0087 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.0088 5. (1.98954) BD ( 1) C 3 - H 4 ( 61.24%) 0.7825* C 3 s( 47.87%)p 1.09( 52.10%)d 0.00( 0.03%) 0.0005 -0.6913 -0.0300 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7218 -0.0046 -0.0070 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0028 ( 38.76%) 0.6226* H 4 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0030 -0.0002 0.0000 0.0000 -0.0258 6. (1.99879) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 7. (1.99879) 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 8. (0.00357) RY*( 1) C 1 s( 76.40%)p 0.31( 23.40%)d 0.00( 0.20%) -0.0000 0.0136 0.8732 -0.0347 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 0.4756 0.0724 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.0398 9. (0.00016) RY*( 2) C 1 s( 21.02%)p 3.32( 69.86%)d 0.43( 9.12%) 0.0000 0.0128 -0.3061 0.3403 -0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.6271 0.0471 0.5505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2817 -0.1087 10. (0.00000) RY*( 3) C 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.01%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 86.38%)p 0.16( 13.62%)d 0.00( 0.00%) 18. (0.00000) RY*(11) C 1 s( 0.26%)p99.99( 99.72%)d 0.07( 0.02%) 19. (0.00000) RY*(12) C 1 s( 12.93%)p 6.73( 87.07%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 23. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 25. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(21) C 1 s( 2.30%)p 2.56( 5.88%)d40.01( 91.82%) 29. (0.00000) RY*(22) C 1 s( 0.63%)p 1.00( 0.62%)d99.99( 98.75%) 30. (0.00077) RY*( 1) H 2 s( 97.31%)p 0.03( 2.69%) 0.0013 0.9864 -0.0049 0.0000 0.0000 0.1642 31. (0.00026) RY*( 2) H 2 s( 99.40%)p 0.01( 0.60%) -0.0023 0.0179 0.9968 0.0000 0.0000 -0.0778 32. (0.00015) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 33. (0.00015) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 34. (0.00003) RY*( 5) H 2 s( 3.37%)p28.71( 96.63%) 35. (0.00357) RY*( 1) C 3 s( 76.40%)p 0.31( 23.40%)d 0.00( 0.20%) -0.0000 0.0136 0.8732 -0.0347 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 -0.4756 -0.0724 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.0398 36. (0.00016) RY*( 2) C 3 s( 21.02%)p 3.32( 69.86%)d 0.43( 9.12%) 0.0000 0.0128 -0.3061 0.3403 -0.0243 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0092 -0.6271 -0.0471 -0.5505 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.2817 -0.1087 37. (0.00000) RY*( 3) C 3 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.01%) 38. (0.00000) RY*( 4) C 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 5) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*( 6) C 3 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00(100.00%) 44. (0.00000) RY*(10) C 3 s( 86.38%)p 0.16( 13.62%)d 0.00( 0.00%) 45. (0.00000) RY*(11) C 3 s( 0.26%)p99.99( 99.72%)d 0.07( 0.02%) 46. (0.00000) RY*(12) C 3 s( 12.93%)p 6.73( 87.07%) 47. (0.00000) RY*(13) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(14) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 50. (0.00000) RY*(16) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 52. (0.00000) RY*(18) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(19) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(20) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00000) RY*(21) C 3 s( 2.30%)p 2.56( 5.88%)d40.01( 91.82%) 56. (0.00000) RY*(22) C 3 s( 0.63%)p 1.00( 0.62%)d99.99( 98.75%) 57. (0.00077) RY*( 1) H 4 s( 97.31%)p 0.03( 2.69%) 0.0013 0.9864 -0.0049 0.0000 0.0000 -0.1642 58. (0.00026) RY*( 2) H 4 s( 99.40%)p 0.01( 0.60%) -0.0023 0.0179 0.9968 0.0000 0.0000 0.0778 59. (0.00015) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 60. (0.00015) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 61. (0.00003) RY*( 5) H 4 s( 3.37%)p28.71( 96.63%) 62. (0.00608) BD*( 1) C 1 - H 2 ( 38.76%) 0.6226* C 1 s( 47.87%)p 1.09( 52.10%)d 0.00( 0.03%) 0.0005 -0.6913 -0.0300 -0.0015 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7218 0.0046 0.0070 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0158 0.0028 ( 61.24%) -0.7825* H 2 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0030 -0.0002 -0.0000 -0.0000 0.0258 63. (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%) 64. (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%) 65. (0.00950) BD*( 3) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 52.26%)p 0.91( 47.68%)d 0.00( 0.06%) -0.0001 0.7219 -0.0394 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6902 -0.0163 0.0087 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.0088 ( 50.00%) -0.7071* C 3 s( 52.26%)p 0.91( 47.68%)d 0.00( 0.06%) -0.0001 0.7219 -0.0394 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6902 0.0163 -0.0087 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.0088 66. (0.00608) BD*( 1) C 3 - H 4 ( 38.76%) 0.6226* C 3 s( 47.87%)p 1.09( 52.10%)d 0.00( 0.03%) -0.0005 0.6913 0.0300 0.0015 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7218 0.0046 0.0070 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0158 -0.0028 ( 61.24%) -0.7825* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0030 0.0002 -0.0000 -0.0000 0.0258 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 / 10. RY*( 3) C 1 0.77 23.52 0.121 1. BD ( 1) C 1 - H 2 / 35. RY*( 1) C 3 4.82 1.84 0.084 1. BD ( 1) C 1 - H 2 / 45. RY*( 11) C 3 0.89 1.33 0.031 1. BD ( 1) C 1 - H 2 / 65. BD*( 3) C 1 - C 3 6.25 1.65 0.091 1. BD ( 1) C 1 - H 2 / 66. BD*( 1) C 3 - H 4 4.50 1.05 0.061 4. BD ( 3) C 1 - C 3 / 30. RY*( 1) H 2 0.75 2.65 0.040 4. BD ( 3) C 1 - C 3 / 57. RY*( 1) H 4 0.75 2.65 0.040 4. BD ( 3) C 1 - C 3 / 62. BD*( 1) C 1 - H 2 2.90 1.33 0.055 4. BD ( 3) C 1 - C 3 / 66. BD*( 1) C 3 - H 4 2.90 1.33 0.055 5. BD ( 1) C 3 - H 4 / 8. RY*( 1) C 1 4.82 1.84 0.084 5. BD ( 1) C 3 - H 4 / 18. RY*( 11) C 1 0.89 1.33 0.031 5. BD ( 1) C 3 - H 4 / 37. RY*( 3) C 3 0.77 23.52 0.121 5. BD ( 1) C 3 - H 4 / 62. BD*( 1) C 1 - H 2 4.50 1.05 0.061 5. BD ( 1) C 3 - H 4 / 65. BD*( 3) C 1 - C 3 6.25 1.65 0.091 6. CR ( 1) C 1 / 30. RY*( 1) H 2 0.92 11.80 0.093 6. CR ( 1) C 1 / 35. RY*( 1) C 3 2.56 11.28 0.152 6. CR ( 1) C 1 / 36. RY*( 2) C 3 0.96 10.70 0.090 6. CR ( 1) C 1 / 62. BD*( 1) C 1 - H 2 0.87 10.48 0.085 6. CR ( 1) C 1 / 65. BD*( 3) C 1 - C 3 2.01 11.08 0.133 6. CR ( 1) C 1 / 66. BD*( 1) C 3 - H 4 4.44 10.48 0.193 7. CR ( 1) C 3 / 8. RY*( 1) C 1 2.56 11.28 0.152 7. CR ( 1) C 3 / 9. RY*( 2) C 1 0.96 10.70 0.090 7. CR ( 1) C 3 / 57. RY*( 1) H 4 0.92 11.80 0.093 7. CR ( 1) C 3 / 62. BD*( 1) C 1 - H 2 4.44 10.48 0.193 7. CR ( 1) C 3 / 65. BD*( 3) C 1 - C 3 2.01 11.08 0.133 7. CR ( 1) C 3 / 66. BD*( 1) C 3 - H 4 0.87 10.48 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2) 1. BD ( 1) C 1 - H 2 1.98954 -0.60497 65(g),35(v),66(v),45(v) 10(g) 2. BD ( 1) C 1 - C 3 1.99971 -0.30139 3. BD ( 2) C 1 - C 3 1.99971 -0.30139 4. BD ( 3) C 1 - C 3 1.99205 -0.88210 62(g),66(g),30(v),57(v) 5. BD ( 1) C 3 - H 4 1.98954 -0.60497 65(g),8(v),62(v),18(v),37(g) 6. CR ( 1) C 1 1.99879 -10.03525 66(v),35(v),65(g),36(v) 30(v),62(g) 7. CR ( 1) C 3 1.99879 -10.03525 62(v),8(v),65(g),9(v),57(v) 66(g) 8. RY*( 1) C 1 0.00357 1.23994 9. RY*( 2) C 1 0.00016 0.66540 10. RY*( 3) C 1 0.00000 22.91049 11. RY*( 4) C 1 0.00000 1.31431 12. RY*( 5) C 1 0.00000 0.28582 13. RY*( 6) C 1 0.00000 1.84786 14. RY*( 7) C 1 0.00000 1.31431 15. RY*( 8) C 1 0.00000 0.28582 16. RY*( 9) C 1 0.00000 1.84786 17. RY*( 10) C 1 0.00000 0.65556 18. RY*( 11) C 1 0.00000 0.72392 19. RY*( 12) C 1 0.00000 2.59452 20. RY*( 13) C 1 0.00000 2.77427 21. RY*( 14) C 1 0.00000 1.24008 22. RY*( 15) C 1 0.00000 2.79904 23. RY*( 16) C 1 0.00000 1.89271 24. RY*( 17) C 1 0.00000 2.79904 25. RY*( 18) C 1 0.00000 1.89271 26. RY*( 19) C 1 0.00000 2.77427 27. RY*( 20) C 1 0.00000 1.24008 28. RY*( 21) C 1 0.00000 3.69554 29. RY*( 22) C 1 0.00000 2.74468 30. RY*( 1) H 2 0.00077 1.76782 31. RY*( 2) H 2 0.00026 0.76064 32. RY*( 3) H 2 0.00015 1.70736 33. RY*( 4) H 2 0.00015 1.70736 34. RY*( 5) H 2 0.00003 2.73927 35. RY*( 1) C 3 0.00357 1.23994 36. RY*( 2) C 3 0.00016 0.66540 37. RY*( 3) C 3 0.00000 22.91049 38. RY*( 4) C 3 0.00000 1.31431 39. RY*( 5) C 3 0.00000 0.28582 40. RY*( 6) C 3 0.00000 1.84786 41. RY*( 7) C 3 0.00000 1.31431 42. RY*( 8) C 3 0.00000 0.28582 43. RY*( 9) C 3 0.00000 1.84786 44. RY*( 10) C 3 0.00000 0.65556 45. RY*( 11) C 3 0.00000 0.72392 46. RY*( 12) C 3 0.00000 2.59452 47. RY*( 13) C 3 0.00000 2.77427 48. RY*( 14) C 3 0.00000 1.24008 49. RY*( 15) C 3 0.00000 2.79904 50. RY*( 16) C 3 0.00000 1.89271 51. RY*( 17) C 3 0.00000 2.79904 52. RY*( 18) C 3 0.00000 1.89271 53. RY*( 19) C 3 0.00000 2.77427 54. RY*( 20) C 3 0.00000 1.24008 55. RY*( 21) C 3 0.00000 3.69554 56. RY*( 22) C 3 0.00000 2.74468 57. RY*( 1) H 4 0.00077 1.76782 58. RY*( 2) H 4 0.00026 0.76064 59. RY*( 3) H 4 0.00015 1.70736 60. RY*( 4) H 4 0.00015 1.70736 61. RY*( 5) H 4 0.00003 2.73927 62. BD*( 1) C 1 - H 2 0.00608 0.44780 63. BD*( 1) C 1 - C 3 0.00000 0.09270 64. BD*( 2) C 1 - C 3 0.00000 0.09270 65. BD*( 3) C 1 - C 3 0.00950 1.04799 66. BD*( 1) C 3 - H 4 0.00608 0.44780 ------------------------------- Total Lewis 13.96814 ( 99.7724%) Valence non-Lewis 0.02165 ( 0.1547%) Rydberg non-Lewis 0.01021 ( 0.0729%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H2\ESSELMAN\07-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H2 acetyle ne\\0,1\C,0,0.,0.,0.\H,0,0.,0.,1.063267\C,0,0.,0.,-1.195702\H,0,0.,0., -2.258969\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-77.3579257\RMSD=2. 073e-09\Dipole=0.,0.,0.\Quadrupole=-1.6877434,-1.6877434,3.3754867,0., 0.,0.\PG=D*H [C*(H1C1.C1H1)]\\@ The archive entry for this job was punched. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 1 minutes 3.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 16:29:18 2026.