Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557218/Gau-790.inp" -scrdir="/scratch/webmo-13362/557218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 791. 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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------- C2H2 acetylene in water ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. -1.20655 H 0. 0. -2.2747 H 0. 0. 1.06815 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 -1.206550 3 1 0 0.000000 0.000000 -2.274700 4 1 0 0.000000 0.000000 1.068150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.206550 0.000000 3 H 2.274700 1.068150 0.000000 4 H 1.068150 2.274700 3.342850 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 0.603275 2 6 0 0.000000 0.000000 -0.603275 3 1 0 0.000000 0.000000 -1.671425 4 1 0 -0.000000 0.000000 1.671425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.1797526 35.1797526 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.6840441113 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.603275 2 C 2 1.9255 1.100 0.000000 0.000000 -0.603275 3 H 3 1.4430 1.100 0.000000 0.000000 -1.671425 4 H 4 1.4430 1.100 -0.000000 0.000000 1.671425 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.04D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=10547876. 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. Inv3: Mode=1 IEnd= 768108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 206 110. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 480. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 359 62. Error on total polarization charges = 0.00445 SCF Done: E(RB3LYP) = -77.3290666372 A.U. after 8 cycles NFock= 8 Conv=0.23D-09 -V/T= 2.0104 ********************************************************************** 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) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19581 -10.19343 -0.74728 -0.56474 -0.49111 Alpha occ. eigenvalues -- -0.28755 -0.28755 Alpha virt. eigenvalues -- 0.04811 0.04811 0.11424 0.15792 0.42827 Alpha virt. eigenvalues -- 0.46550 0.52550 0.52550 0.65043 0.65043 Alpha virt. eigenvalues -- 0.74976 0.82740 1.02524 1.21183 1.50162 Alpha virt. eigenvalues -- 1.50162 1.50179 1.54443 1.54443 1.93803 Alpha virt. eigenvalues -- 1.93803 2.42583 2.48220 2.48220 3.18312 Alpha virt. eigenvalues -- 4.12863 4.32451 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -10.19581 -10.19343 -0.74728 -0.56474 -0.49111 1 1 C 1S 0.70147 0.70228 -0.17479 -0.11331 0.00206 2 2S 0.03386 0.03552 0.32856 0.22894 0.00584 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 0.00034 -0.00068 -0.14506 0.20534 0.39341 6 3S -0.00402 -0.01657 0.25823 0.22136 0.02151 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 -0.00051 0.00670 0.02351 0.06694 0.06939 10 4XX -0.00745 -0.00699 -0.01656 -0.01150 0.00128 11 4YY -0.00745 -0.00699 -0.01656 -0.01150 0.00128 12 4ZZ -0.00614 -0.00597 0.01467 0.02159 0.01181 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70147 -0.70228 -0.17479 0.11331 0.00206 17 2S 0.03386 -0.03552 0.32856 -0.22894 0.00584 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00034 -0.00068 0.14506 0.20534 -0.39341 21 3S -0.00402 0.01657 0.25823 -0.22136 0.02151 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00051 0.00670 -0.02351 0.06694 -0.06939 25 4XX -0.00745 0.00699 -0.01656 0.01150 0.00128 26 4YY -0.00745 0.00699 -0.01656 0.01150 0.00128 27 4ZZ -0.00614 0.00597 0.01467 -0.02159 0.01181 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00076 0.00080 0.07448 -0.21418 0.22267 32 2S 0.00132 0.00031 -0.01129 -0.11053 0.17616 33 4 H 1S -0.00076 -0.00080 0.07448 0.21418 0.22267 34 2S 0.00132 -0.00031 -0.01129 0.11053 0.17616 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.28755 -0.28755 0.04811 0.04811 0.11424 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10381 2 2S 0.00000 0.00000 0.00000 0.00000 0.23870 3 2PX 0.00000 0.41674 0.00000 0.41396 0.00000 4 2PY 0.41674 0.00000 0.41396 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08763 6 3S 0.00000 0.00000 0.00000 0.00000 -0.11794 7 3PX 0.00000 0.25647 0.00000 0.70510 0.00000 8 3PY 0.25647 0.00000 0.70510 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.44830 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00741 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00741 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02814 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01680 0.00000 0.03369 0.00000 15 4YZ -0.01680 0.00000 0.03369 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.10381 17 2S 0.00000 0.00000 0.00000 0.00000 -0.23870 18 2PX 0.00000 0.41674 0.00000 -0.41396 0.00000 19 2PY 0.41674 0.00000 -0.41396 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.08763 21 3S 0.00000 0.00000 0.00000 0.00000 0.11794 22 3PX 0.00000 0.25647 0.00000 -0.70510 0.00000 23 3PY 0.25647 0.00000 -0.70510 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 1.44830 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00741 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00741 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02814 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01680 0.00000 0.03369 0.00000 30 4YZ 0.01680 0.00000 0.03369 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.14339 32 2S 0.00000 0.00000 0.00000 0.00000 1.70189 33 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14339 34 2S 0.00000 0.00000 0.00000 0.00000 -1.70189 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.15792 0.42827 0.46550 0.52550 0.52550 1 1 C 1S 0.04925 -0.10920 0.00484 0.00000 0.00000 2 2S -0.02618 -0.07491 0.72144 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.69793 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.69793 5 2PZ -0.31788 -0.23833 -0.18084 0.00000 0.00000 6 3S -1.26960 6.18719 -0.33699 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.64885 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.64885 9 3PZ -0.71403 -4.85501 0.59785 0.00000 0.00000 10 4XX -0.00065 0.00509 0.02091 0.00000 0.00000 11 4YY -0.00065 0.00509 0.02091 0.00000 0.00000 12 4ZZ 0.01300 -0.08016 0.11551 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06032 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.06032 16 2 C 1S 0.04925 0.10920 0.00484 0.00000 0.00000 17 2S -0.02618 0.07491 0.72144 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.69793 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.69793 20 2PZ 0.31788 -0.23833 0.18084 0.00000 0.00000 21 3S -1.26960 -6.18719 -0.33699 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.64885 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.64885 24 3PZ 0.71403 -4.85501 -0.59785 0.00000 0.00000 25 4XX -0.00065 -0.00509 0.02091 0.00000 0.00000 26 4YY -0.00065 -0.00509 0.02091 0.00000 0.00000 27 4ZZ 0.01300 0.08016 0.11551 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06032 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.06032 31 3 H 1S 0.07804 0.38551 0.37735 0.00000 0.00000 32 2S 1.57109 -2.24802 -0.67554 0.00000 0.00000 33 4 H 1S 0.07804 -0.38551 0.37735 0.00000 0.00000 34 2S 1.57109 2.24802 -0.67554 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.65043 0.65043 0.74976 0.82740 1.02524 1 1 C 1S 0.00000 0.00000 0.03018 0.01783 -0.01177 2 2S 0.00000 0.00000 -0.64281 -0.62976 0.57975 3 2PX 0.00000 -0.79725 0.00000 0.00000 0.00000 4 2PY -0.79725 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.43676 -0.64331 -0.11273 6 3S 0.00000 0.00000 -4.59623 2.44684 0.40534 7 3PX 0.00000 1.20443 0.00000 0.00000 0.00000 8 3PY 1.20443 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 5.90539 2.18367 1.35364 10 4XX 0.00000 0.00000 -0.01329 -0.06811 0.05122 11 4YY 0.00000 0.00000 -0.01329 -0.06811 0.05122 12 4ZZ 0.00000 0.00000 -0.18263 -0.00889 -0.04303 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03872 0.00000 0.00000 0.00000 15 4YZ -0.03872 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.03018 0.01783 -0.01177 17 2S 0.00000 0.00000 0.64281 -0.62976 0.57975 18 2PX 0.00000 0.79725 0.00000 0.00000 0.00000 19 2PY 0.79725 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.43676 0.64331 0.11273 21 3S 0.00000 0.00000 4.59623 2.44684 0.40534 22 3PX 0.00000 -1.20443 0.00000 0.00000 0.00000 23 3PY -1.20443 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 5.90539 -2.18367 -1.35364 25 4XX 0.00000 0.00000 0.01329 -0.06811 0.05122 26 4YY 0.00000 0.00000 0.01329 -0.06811 0.05122 27 4ZZ 0.00000 0.00000 0.18263 -0.00889 -0.04303 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03872 0.00000 0.00000 0.00000 30 4YZ -0.03872 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.17324 0.12284 -0.85818 32 2S 0.00000 0.00000 2.73437 -2.12465 -0.29650 33 4 H 1S 0.00000 0.00000 -0.17324 0.12284 -0.85818 34 2S 0.00000 0.00000 -2.73437 -2.12465 -0.29650 21 22 23 24 25 (SGU)--V (PIU)--V (PIU)--V (SGU)--V (DLTG)-- Eigenvalues -- 1.21183 1.50162 1.50162 1.50179 1.54443 1 1 C 1S 0.02224 0.00000 0.00000 -0.04802 -0.00000 2 2S -0.76072 0.00000 0.00000 -1.29620 0.00000 3 2PX 0.00000 0.22403 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.22403 0.00000 0.00000 5 2PZ 0.87107 0.00000 0.00000 -0.08647 0.00000 6 3S 2.52230 0.00000 0.00000 14.54265 -0.00000 7 3PX 0.00000 -0.06743 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.06743 0.00000 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-0.01217 0.00000 0.00000 0.00000 27 4ZZ -0.00213 0.01337 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00273 0.04301 0.00000 -0.00000 0.09257 32 2S -0.00179 0.02202 0.00000 -0.00000 0.04983 33 4 H 1S 0.00000 -0.00019 0.00000 -0.00000 -0.00061 34 2S 0.00032 -0.00465 0.00000 -0.00000 -0.00879 21 22 23 24 25 21 3S 0.23288 22 3PX 0.00000 0.13155 23 3PY 0.00000 0.00000 0.13155 24 3PZ 0.00000 0.00000 0.00000 0.01979 25 4XX -0.00838 0.00000 0.00000 0.00000 0.00102 26 4YY -0.00838 0.00000 0.00000 0.00000 0.00034 27 4ZZ 0.01127 0.00000 0.00000 0.00000 -0.00026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.05513 0.00000 -0.00000 0.03257 -0.00085 32 2S 0.03621 0.00000 -0.00000 0.02241 -0.00062 33 4 H 1S -0.00255 0.00000 -0.00000 -0.00089 0.00000 34 2S -0.01028 0.00000 -0.00000 -0.00343 0.00017 26 27 28 29 30 26 4YY 0.00102 27 4ZZ -0.00026 0.00179 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00056 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 3 H 1S -0.00085 0.00791 0.00000 0.00000 -0.00000 32 2S -0.00062 0.00377 0.00000 0.00000 -0.00000 33 4 H 1S 0.00000 -0.00002 0.00000 0.00000 -0.00000 34 2S 0.00017 -0.00010 0.00000 0.00000 -0.00000 31 32 33 34 31 3 H 1S 0.20201 32 2S 0.08170 0.08676 33 4 H 1S 0.00000 0.00011 0.20201 34 2S 0.00011 0.00152 0.08170 0.08676 Gross orbital populations: 1 1 1 C 1S 1.99179 2 2S 0.71017 3 2PX 0.59312 4 2PY 0.59312 5 2PZ 0.80988 6 3S 0.59029 7 3PX 0.40099 8 3PY 0.40099 9 3PZ 0.13242 10 4XX -0.02602 11 4YY -0.02602 12 4ZZ 0.03647 13 4XY 0.00000 14 4XZ 0.00589 15 4YZ 0.00589 16 2 C 1S 1.99179 17 2S 0.71017 18 2PX 0.59312 19 2PY 0.59312 20 2PZ 0.80988 21 3S 0.59029 22 3PX 0.40099 23 3PY 0.40099 24 3PZ 0.13242 25 4XX -0.02602 26 4YY -0.02602 27 4ZZ 0.03647 28 4XY 0.00000 29 4XZ 0.00589 30 4YZ 0.00589 31 3 H 1S 0.50632 32 2S 0.27469 33 4 H 1S 0.50632 34 2S 0.27469 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.911559 0.980330 -0.030839 0.357943 2 C 0.980330 4.911559 0.357943 -0.030839 3 H -0.030839 0.357943 0.452174 0.001728 4 H 0.357943 -0.030839 0.001728 0.452174 Mulliken charges: 1 1 C -0.218993 2 C -0.218993 3 H 0.218993 4 H 0.218993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 59.7084 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= -13.0735 YY= -13.0735 ZZ= -6.3489 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2415 YY= -2.2415 ZZ= 4.4831 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= -13.4542 YYYY= -13.4542 ZZZZ= -35.6284 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4847 XXZZ= -11.5382 YYZZ= -11.5382 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.468404411133D+01 E-N=-2.284021786463D+02 KE= 7.653301645929D+01 Symmetry AG KE= 3.783336919650D+01 Symmetry B1G KE= 1.007061494397D-34 Symmetry B2G KE= 8.891327531076D-32 Symmetry B3G KE= 8.854867510254D-32 Symmetry AU KE= 2.101735900012D-34 Symmetry B1U KE= 3.428839168158D+01 Symmetry B2U KE= 2.205627790609D+00 Symmetry B3U KE= 2.205627790609D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.195810 15.860172 2 (SGU)--O -10.193426 15.893645 3 (SGG)--O -0.747280 1.826278 4 (SGU)--O -0.564738 1.250551 5 (SGG)--O -0.491107 1.230234 6 (PIU)--O -0.287549 1.102814 7 (PIU)--O -0.287549 1.102814 8 (PIG)--V 0.048109 1.226566 9 (PIG)--V 0.048109 1.226566 10 (SGU)--V 0.114243 1.120345 11 (SGG)--V 0.157922 0.989038 12 (SGU)--V 0.428266 1.602986 13 (SGG)--V 0.465496 1.349068 14 (PIU)--V 0.525498 1.871097 15 (PIU)--V 0.525498 1.871097 16 (PIG)--V 0.650430 2.329905 17 (PIG)--V 0.650430 2.329905 18 (SGU)--V 0.749758 1.793343 19 (SGG)--V 0.827404 2.198094 20 (SGG)--V 1.025240 2.196500 21 (SGU)--V 1.211832 3.913135 22 (PIU)--V 1.501622 2.781822 23 (PIU)--V 1.501622 2.781822 24 (SGU)--V 1.501791 2.524409 25 (DLTG)--V 1.544428 2.615161 26 (DLTG)--V 1.544430 2.615161 27 (DLTU)--V 1.938030 3.037649 28 (DLTU)--V 1.938031 3.037649 29 (SGG)--V 2.425833 4.131407 30 (PIG)--V 2.482200 3.805231 31 (PIG)--V 2.482200 3.805231 32 (SGU)--V 3.183122 6.007197 33 (SGG)--V 4.128630 9.778144 34 (SGU)--V 4.324513 10.197883 Total kinetic energy from orbitals= 7.653301645929D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557218/Gau-791.EIn" output file "/scratch/webmo-13362/557218/Gau-791.EOu" message file "/scratch/webmo-13362/557218/Gau-791.EMs" fchk file "/scratch/webmo-13362/557218/Gau-791.EFC" mat. el file "/scratch/webmo-13362/557218/Gau-791.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557218/Gau-791.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 12 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 12 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 12 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 30 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 30 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 30 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 36 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 4 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 6 to matrix element file. Write BOND TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 16 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 4 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 4 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 4 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 4 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 4 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 4 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 4 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 12 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 12 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 595 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 595 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 595 length 595 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 595 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 1156 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 1785 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 34 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 1156 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 595 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 595 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 595 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 595 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H2 acetylene in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19458 2 C 1 s Val( 2s) 1.02970 -0.08387 3 C 1 s Ryd( 3s) 0.00249 1.23583 4 C 1 s Ryd( 4s) 0.00001 3.62429 5 C 1 px Val( 2p) 0.99914 -0.09702 6 C 1 px Ryd( 3p) 0.00001 0.57436 7 C 1 py Val( 2p) 0.99914 -0.09702 8 C 1 py Ryd( 3p) 0.00001 0.57436 9 C 1 pz Val( 2p) 1.22287 0.07448 10 C 1 pz Ryd( 3p) 0.00142 1.08782 11 C 1 dxy Ryd( 3d) 0.00000 1.74123 12 C 1 dxz Ryd( 3d) 0.00085 1.98281 13 C 1 dyz Ryd( 3d) 0.00085 1.98281 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.74123 15 C 1 dz2 Ryd( 3d) 0.00162 2.79941 16 C 2 s Cor( 1s) 2.00000 -10.19458 17 C 2 s Val( 2s) 1.02970 -0.08387 18 C 2 s Ryd( 3s) 0.00249 1.23583 19 C 2 s Ryd( 4s) 0.00001 3.62429 20 C 2 px Val( 2p) 0.99914 -0.09702 21 C 2 px Ryd( 3p) 0.00001 0.57436 22 C 2 py Val( 2p) 0.99914 -0.09702 23 C 2 py Ryd( 3p) 0.00001 0.57436 24 C 2 pz Val( 2p) 1.22287 0.07448 25 C 2 pz Ryd( 3p) 0.00142 1.08782 26 C 2 dxy Ryd( 3d) 0.00000 1.74123 27 C 2 dxz Ryd( 3d) 0.00085 1.98281 28 C 2 dyz Ryd( 3d) 0.00085 1.98281 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.74123 30 C 2 dz2 Ryd( 3d) 0.00162 2.79941 31 H 3 s Val( 1s) 0.74153 0.11676 32 H 3 s Ryd( 2s) 0.00036 0.51569 33 H 4 s Val( 1s) 0.74153 0.11676 34 H 4 s Ryd( 2s) 0.00036 0.51569 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25811 2.00000 4.25084 0.00727 6.25811 C 2 -0.25811 2.00000 4.25084 0.00727 6.25811 H 3 0.25811 0.00000 0.74153 0.00036 0.74189 H 4 0.25811 0.00000 0.74153 0.00036 0.74189 ==================================================================== * Total * 0.00000 3.99999 9.98474 0.01527 14.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 9.98474 ( 99.8474% of 10) Natural Minimal Basis 13.98473 ( 99.8910% of 14) Natural Rydberg Basis 0.01527 ( 0.1090% of 14) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.22) C 2 [core]2s( 1.03)2p( 3.22) H 3 1s( 0.74) H 4 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 13.97565 0.02435 2 5 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 9.97565 ( 99.757% of 10) ================== ============================= Total Lewis 13.97565 ( 99.826% of 14) ----------------------------------------------------- Valence non-Lewis 0.01860 ( 0.133% of 14) Rydberg non-Lewis 0.00576 ( 0.041% of 14) ================== ============================= Total non-Lewis 0.02435 ( 0.174% of 14) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 0.0000 4. (2.00000) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 5. (1.99155) BD ( 3) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 52.56%)p 0.90( 47.36%)d 0.00( 0.08%) 0.0000 0.7245 -0.0262 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.6878 -0.0223 0.0000 0.0000 0.0000 0.0000 0.0287 ( 50.00%) 0.7071* C 2 s( 52.56%)p 0.90( 47.36%)d 0.00( 0.08%) 0.0000 0.7245 -0.0262 -0.0016 0.0000 0.0000 0.0000 0.0000 0.6878 0.0223 0.0000 0.0000 0.0000 0.0000 0.0287 6. (1.99205) BD ( 1) C 1- H 4 ( 62.95%) 0.7934* C 1 s( 47.34%)p 1.11( 52.58%)d 0.00( 0.07%) 0.0000 0.6878 0.0189 0.0015 0.0000 0.0000 0.0000 0.0000 0.7251 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0272 ( 37.05%) 0.6087* H 4 s(100.00%) 1.0000 0.0024 7. (1.99205) BD ( 1) C 2- H 3 ( 62.95%) 0.7934* C 2 s( 47.34%)p 1.11( 52.58%)d 0.00( 0.07%) 0.0000 0.6878 0.0189 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7251 0.0084 0.0000 0.0000 0.0000 0.0000 0.0272 ( 37.05%) 0.6087* H 3 s(100.00%) 1.0000 0.0024 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 9. (0.00000) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 10. (0.00761) BD*( 3) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 52.56%)p 0.90( 47.36%)d 0.00( 0.08%) 0.0000 0.7245 -0.0262 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.6878 -0.0223 0.0000 0.0000 0.0000 0.0000 0.0287 ( 50.00%) -0.7071* C 2 s( 52.56%)p 0.90( 47.36%)d 0.00( 0.08%) 0.0000 0.7245 -0.0262 -0.0016 0.0000 0.0000 0.0000 0.0000 0.6878 0.0223 0.0000 0.0000 0.0000 0.0000 0.0287 11. (0.00550) BD*( 1) C 1- H 4 ( 37.05%) 0.6087* C 1 s( 47.34%)p 1.11( 52.58%)d 0.00( 0.07%) 0.0000 -0.6878 -0.0189 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7251 0.0084 0.0000 0.0000 0.0000 0.0000 -0.0272 ( 62.95%) -0.7934* H 4 s(100.00%) -1.0000 -0.0024 12. (0.00550) BD*( 1) C 2- H 3 ( 37.05%) 0.6087* C 2 s( 47.34%)p 1.11( 52.58%)d 0.00( 0.07%) 0.0000 -0.6878 -0.0189 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7251 -0.0084 0.0000 0.0000 0.0000 0.0000 -0.0272 ( 62.95%) -0.7934* H 3 s(100.00%) -1.0000 -0.0024 13. (0.00251) RY ( 1) C 1 s( 60.04%)p 0.66( 39.90%)d 0.00( 0.06%) 0.0000 0.0195 0.7734 -0.0433 0.0000 0.0000 0.0000 0.0000 -0.0303 0.6309 0.0000 0.0000 0.0000 0.0000 -0.0254 14. (0.00000) RY ( 2) C 1 s( 45.13%)p 0.61( 27.76%)d 0.60( 27.11%) 15. (0.00000) RY ( 3) C 1 s( 36.57%)p 0.05( 1.86%)d 1.68( 61.56%) 16. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY ( 6) C 1 s( 58.36%)p 0.52( 30.54%)d 0.19( 11.10%) 19. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 21. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 22. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00251) RY ( 1) C 2 s( 60.04%)p 0.66( 39.90%)d 0.00( 0.06%) 0.0000 0.0195 0.7734 -0.0433 0.0000 0.0000 0.0000 0.0000 0.0303 -0.6309 0.0000 0.0000 0.0000 0.0000 -0.0254 24. (0.00000) RY ( 2) C 2 s( 45.13%)p 0.61( 27.76%)d 0.60( 27.11%) 25. (0.00000) RY ( 3) C 2 s( 36.57%)p 0.05( 1.86%)d 1.68( 61.56%) 26. (0.00000) RY ( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 27. (0.00000) RY ( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) RY ( 6) C 2 s( 58.36%)p 0.52( 30.54%)d 0.19( 11.10%) 29. (0.00000) RY ( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 31. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 32. (0.00000) RY (10) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00037) RY ( 1) H 3 s(100.00%) -0.0024 1.0000 34. (0.00037) RY ( 1) H 4 s(100.00%) -0.0024 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 3. BD ( 1) C 1- C 2 180.0 0.0 90.9 180.0 89.1 89.1 180.0 89.1 4. BD ( 2) C 1- C 2 180.0 0.0 90.9 90.0 89.1 89.1 90.0 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 3) C 1- C 2 11. BD*( 1) C 1- H 4 2.85 1.19 0.052 5. BD ( 3) C 1- C 2 12. BD*( 1) C 2- H 3 2.85 1.19 0.052 6. BD ( 1) C 1- H 4 10. BD*( 3) C 1- C 2 3.85 1.58 0.070 6. BD ( 1) C 1- H 4 12. BD*( 1) C 2- H 3 2.65 1.04 0.047 6. BD ( 1) C 1- H 4 23. RY ( 1) C 2 2.68 1.93 0.064 7. BD ( 1) C 2- H 3 10. BD*( 3) C 1- C 2 3.85 1.58 0.070 7. BD ( 1) C 2- H 3 11. BD*( 1) C 1- H 4 2.65 1.04 0.047 7. BD ( 1) C 2- H 3 13. RY ( 1) C 1 2.68 1.93 0.064 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19458 2. CR ( 1) C 2 2.00000 -10.19458 3. BD ( 1) C 1- C 2 2.00000 -0.28755 4. BD ( 2) C 1- C 2 2.00000 -0.28755 5. BD ( 3) C 1- C 2 1.99155 -0.69343 11(g),12(g) 6. BD ( 1) C 1- H 4 1.99205 -0.54594 10(g),23(v),12(v) 7. BD ( 1) C 2- H 3 1.99205 -0.54594 10(g),13(v),11(v) ------ non-Lewis ---------------------------------- 8. BD*( 1) C 1- C 2 0.00000 0.09874 9. BD*( 2) C 1- C 2 0.00000 0.09874 10. BD*( 3) C 1- C 2 0.00761 1.03464 11. BD*( 1) C 1- H 4 0.00550 0.49886 12. BD*( 1) C 2- H 3 0.00550 0.49886 13. RY ( 1) C 1 0.00251 1.38410 14. RY ( 2) C 1 0.00000 1.75927 15. RY ( 3) C 1 0.00000 3.33469 16. RY ( 4) C 1 0.00000 0.57482 17. RY ( 5) C 1 0.00000 0.57482 18. RY ( 6) C 1 0.00000 2.25439 19. RY ( 7) C 1 0.00000 1.74123 20. RY ( 8) C 1 0.00000 1.97974 21. RY ( 9) C 1 0.00000 1.97974 22. RY (10) C 1 0.00000 1.74123 23. RY ( 1) C 2 0.00251 1.38410 24. RY ( 2) C 2 0.00000 1.75927 25. RY ( 3) C 2 0.00000 3.33469 26. RY ( 4) C 2 0.00000 0.57482 27. RY ( 5) C 2 0.00000 0.57482 28. RY ( 6) C 2 0.00000 2.25439 29. RY ( 7) C 2 0.00000 1.74123 30. RY ( 8) C 2 0.00000 1.97974 31. RY ( 9) C 2 0.00000 1.97974 32. RY (10) C 2 0.00000 1.74123 33. RY ( 1) H 3 0.00037 0.51445 34. RY ( 1) H 4 0.00037 0.51445 ------------------------------- Total Lewis 13.97565 ( 99.8260%) Valence non-Lewis 0.01860 ( 0.1328%) Rydberg non-Lewis 0.00576 ( 0.0411%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND T 1 2 S 1 4 S 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Dih symmetry, 32 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.02730732 1 1 0 6 0 3.000 1.915 2 7/15 0.02653280 7 14 0 0 0 0.028 0.025 QPNRT(7/15): D(0)=0.02730732; D(w)=0.02653280; dbmax=0.028; dbrms=0.025 Timing(sec): search=0.03; Gram matrix=0.01; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. C 0 3 0 1 2. C 3 0 1 0 3. H 0 1 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 95.72 2 0.90 ( C 1- C 2), ( C 1- H 4), C 1, C 2 3 0.90 ( C 1- C 2), ( C 2- H 3), C 1, C 2 4 0.63 C 1- C 2, ( C 1- H 4), ( C 2- H 3), H 3 5 0.63 C 1- C 2, ( C 1- H 4), ( C 2- H 3), H 4 6 0.62 ( C 1- C 2), ( C 1- H 4), C 1, H 4 7 0.62 ( C 1- C 2), ( C 2- H 3), C 2, H 3 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. C t 0.0241 2.9823 0.0000 0.9723 c --- 2.9823 0.0000 0.7204 i --- 0.0000 0.0000 0.2519 2. C t 2.9823 0.0241 0.9723 0.0000 c 2.9823 --- 0.7204 0.0000 i 0.0000 --- 0.2519 0.0000 3. H t 0.0000 0.9723 0.0125 0.0000 c 0.0000 0.7204 --- 0.0000 i 0.0000 0.2519 --- 0.0000 4. H t 0.9723 0.0000 0.0000 0.0125 c 0.7204 0.0000 0.0000 --- i 0.2519 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9546 3.7026 0.2519 7.9574 2. C 3.9546 3.7026 0.2519 7.9574 3. H 0.9723 0.7204 0.2519 1.9695 4. H 0.9723 0.7204 0.2519 1.9695 $NRTSTR STR ! Wgt=95.72%; rhoNL=0.02435; D(0)=0.02731 BOND T 1 2 S 1 4 S 2 3 END END $END NBO analysis completed in 0.23 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50791142 words (387.51 MB) Maximum scratch memory used by G16NBO was 10055 words (0.08 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557218/Gau-791.EUF" Read unf file /scratch/webmo-13362/557218/Gau-791.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C2H2 acetylene in water NAtoms= 4 NBasis= 34 NBsUse= 34 ICharg= 0 Multip= 1 NE= 14 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 NRI=1 N= 4 Recovered energy= -77.3290666372 dipole= -0.000000000000 0.000000000000 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C2H2\BESSELMAN\21-Jan-2021\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wa ter) Geom=Connectivity\\C2H2 acetylene in water\\0,1\C,0,0.,0.,0.\C,0, 0.,0.,-1.20655\H,0,0.,0.,-2.2747\H,0,0.,0.,1.06815\\Version=ES64L-G16R evC.01\State=1-SGG\HF=-77.3290666\RMSD=2.328e-10\Dipole=0.,0.,0.\Quadr upole=-1.6665218,-1.6665218,3.3330435,0.,0.,0.\PG=D*H [C*(H1C1.C1H1)]\ \@ The archive entry for this job was punched. The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 35.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 11:53:00 2021.