Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385475/Gau-97067.inp" -scrdir="/scratch/webmo-1704971/385475/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 97068. 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; ------------- C2H4 ethylene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.32546 B2 1.08419 B3 1.08419 B4 1.08419 B5 1.08419 A1 121.706 A2 121.706 A3 121.706 A4 121.706 D1 180. D2 0. D3 180. 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 1.325456 3 1 0 0.922380 0.000000 1.895263 4 1 0 -0.922380 0.000000 1.895263 5 1 0 0.922380 0.000000 -0.569807 6 1 0 -0.922380 0.000000 -0.569807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325456 0.000000 3 H 2.107797 1.084189 0.000000 4 H 2.107797 1.084189 1.844760 0.000000 5 H 1.084189 2.107797 2.465070 3.078914 0.000000 6 H 1.084189 2.107797 3.078914 2.465070 1.844760 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.662728 2 6 0 0.000000 -0.000000 -0.662728 3 1 0 0.000000 0.922380 -1.232535 4 1 0 -0.000000 -0.922380 -1.232535 5 1 0 -0.000000 0.922380 1.232535 6 1 0 -0.000000 -0.922380 1.232535 --------------------------------------------------------------------- Rotational constants (GHZ): 147.3507364 30.3255527 25.1496277 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 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 **** 3 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 **** 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 **** 5 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 **** 6 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 20 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 11 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 11 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4589223388 Hartrees. NAtoms= 6 NActive= 6 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= 78 RedAO= T EigKep= 1.31D-04 NBF= 18 3 7 11 3 18 11 7 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 3 18 11 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (AG) (B2G) (B2U) (B1U) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B1G) (B3U) (B2U) (B2G) (B1U) (AG) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (AG) (B1U) (AU) (B2U) (AG) (B2U) (B3G) (B1U) (B3U) (AG) (B2G) (B1U) (AG) (B3U) (B3G) (B2U) (AG) (B1G) (B3G) (AU) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=19254003. 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) = -78.6176396730 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3U) (B1G) (B2U) (B2G) (AG) (B1U) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (AG) (B1G) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17272 -10.17179 -0.76788 -0.58516 -0.47580 Alpha occ. eigenvalues -- -0.42881 -0.36109 -0.28177 Alpha virt. eigenvalues -- -0.01025 0.02025 0.03237 0.04284 0.06629 Alpha virt. eigenvalues -- 0.08148 0.08480 0.12387 0.13872 0.15212 Alpha virt. eigenvalues -- 0.16506 0.20174 0.27655 0.30956 0.40241 Alpha virt. eigenvalues -- 0.40519 0.49544 0.51732 0.52213 0.53355 Alpha virt. eigenvalues -- 0.56725 0.59354 0.64727 0.64791 0.69373 Alpha virt. eigenvalues -- 0.73589 0.76093 0.76635 0.82136 0.83610 Alpha virt. eigenvalues -- 1.05120 1.10316 1.17280 1.23164 1.24118 Alpha virt. eigenvalues -- 1.39455 1.65501 1.67023 1.71700 1.72607 Alpha virt. eigenvalues -- 1.99529 2.10580 2.13234 2.13287 2.20110 Alpha virt. eigenvalues -- 2.23818 2.47280 2.58198 2.59184 2.71202 Alpha virt. eigenvalues -- 2.78343 2.78401 2.86550 2.96395 3.06221 Alpha virt. eigenvalues -- 3.08390 3.17529 3.20056 3.20736 3.32297 Alpha virt. eigenvalues -- 3.33983 3.51246 3.66067 3.72397 3.77158 Alpha virt. eigenvalues -- 4.02185 4.21255 4.89327 23.76322 24.11095 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -10.17272 -10.17179 -0.76788 -0.58516 -0.47580 1 1 C 1S 0.39794 0.39807 -0.08846 -0.06807 0.00000 2 2S 0.32768 0.32749 -0.13687 -0.10662 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.15424 5 2PZ -0.00037 0.00091 -0.05362 0.07783 0.00000 6 3S 0.01436 0.01388 0.35834 0.28859 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20324 9 3PZ 0.00164 -0.00399 -0.07035 0.09860 0.00000 10 4S -0.00304 0.00669 0.17680 0.17947 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.10436 13 4PZ 0.00250 -0.00457 -0.01641 0.05868 0.00000 14 5S -0.00063 -0.00091 0.00393 0.03973 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00832 17 5PZ -0.00145 -0.00027 0.00507 -0.00275 0.00000 18 6D 0 0.00030 0.00084 0.01047 -0.00138 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00203 21 6D+2 -0.00061 -0.00048 -0.00377 -0.00674 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00222 0.00284 0.00509 0.00048 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.01455 26 7D+2 -0.00125 -0.00082 -0.00122 0.00373 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.39794 -0.39807 -0.08846 0.06807 0.00000 29 2S 0.32768 -0.32749 -0.13687 0.10662 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.15424 32 2PZ 0.00037 0.00091 0.05362 0.07783 0.00000 33 3S 0.01436 -0.01388 0.35834 -0.28859 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.20324 36 3PZ -0.00164 -0.00399 0.07035 0.09860 0.00000 37 4S -0.00304 -0.00669 0.17680 -0.17947 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.10436 40 4PZ -0.00250 -0.00457 0.01641 0.05868 0.00000 41 5S -0.00063 0.00091 0.00393 -0.03973 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00832 44 5PZ 0.00145 -0.00027 -0.00507 -0.00275 0.00000 45 6D 0 0.00030 -0.00084 0.01047 0.00138 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00203 48 6D+2 -0.00061 0.00048 -0.00377 0.00674 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00222 -0.00284 0.00509 -0.00048 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.01455 53 7D+2 -0.00125 0.00082 -0.00122 -0.00373 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00011 -0.00035 0.05234 -0.09189 0.09765 56 2S -0.00384 0.00255 0.06122 -0.12641 0.14760 57 3S 0.00176 -0.00199 -0.00086 -0.01185 0.03621 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00141 -0.00115 -0.00868 0.01563 -0.01028 60 4PZ -0.00118 0.00050 0.00690 -0.00693 0.01109 61 4 H 1S 0.00011 -0.00035 0.05234 -0.09189 -0.09765 62 2S -0.00384 0.00255 0.06122 -0.12641 -0.14760 63 3S 0.00176 -0.00199 -0.00086 -0.01185 -0.03621 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY -0.00141 0.00115 0.00868 -0.01563 -0.01028 66 4PZ -0.00118 0.00050 0.00690 -0.00693 -0.01109 67 5 H 1S 0.00011 0.00035 0.05234 0.09189 0.09765 68 2S -0.00384 -0.00255 0.06122 0.12641 0.14760 69 3S 0.00176 0.00199 -0.00086 0.01185 0.03621 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00141 0.00115 -0.00868 -0.01563 -0.01028 72 4PZ 0.00118 0.00050 -0.00690 -0.00693 -0.01109 73 6 H 1S 0.00011 0.00035 0.05234 0.09189 -0.09765 74 2S -0.00384 -0.00255 0.06122 0.12641 -0.14760 75 3S 0.00176 0.00199 -0.00086 0.01185 -0.03621 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00141 -0.00115 0.00868 0.01563 -0.01028 78 4PZ 0.00118 0.00050 -0.00690 -0.00693 0.01109 6 7 8 9 10 (AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V Eigenvalues -- -0.42881 -0.36109 -0.28177 -0.01025 0.02025 1 1 C 1S 0.00669 0.00000 0.00000 0.00000 0.02402 2 2S 0.01138 0.00000 0.00000 0.00000 0.03913 3 2PX 0.00000 0.00000 0.18281 0.17262 0.00000 4 2PY 0.00000 0.14356 0.00000 0.00000 0.00000 5 2PZ 0.19852 0.00000 0.00000 0.00000 -0.04994 6 3S -0.04246 0.00000 0.00000 0.00000 -0.11338 7 3PX 0.00000 0.00000 0.27774 0.25445 0.00000 8 3PY 0.00000 0.18866 0.00000 0.00000 0.00000 9 3PZ 0.26612 0.00000 0.00000 0.00000 -0.07546 10 4S 0.02117 0.00000 0.00000 0.00000 -0.48749 11 4PX 0.00000 0.00000 0.23817 0.42942 0.00000 12 4PY 0.00000 0.12180 0.00000 0.00000 0.00000 13 4PZ 0.13605 0.00000 0.00000 0.00000 -0.17576 14 5S 0.00826 0.00000 0.00000 0.00000 1.03128 15 5PX 0.00000 0.00000 0.03373 0.67714 0.00000 16 5PY 0.00000 0.02180 0.00000 0.00000 0.00000 17 5PZ 0.00905 0.00000 0.00000 0.00000 0.44270 18 6D 0 -0.01362 0.00000 0.00000 0.00000 -0.00340 19 6D+1 0.00000 0.00000 -0.01152 0.01130 0.00000 20 6D-1 0.00000 0.01670 0.00000 0.00000 0.00000 21 6D+2 -0.00618 0.00000 0.00000 0.00000 0.00315 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00328 0.00000 0.00000 0.00000 0.00802 24 7D+1 0.00000 0.00000 -0.01665 0.04564 0.00000 25 7D-1 0.00000 0.01507 0.00000 0.00000 0.00000 26 7D+2 -0.00154 0.00000 0.00000 0.00000 0.01491 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00669 0.00000 0.00000 0.00000 0.02402 29 2S 0.01138 0.00000 0.00000 0.00000 0.03913 30 2PX 0.00000 0.00000 0.18281 -0.17262 0.00000 31 2PY 0.00000 -0.14356 0.00000 0.00000 0.00000 32 2PZ -0.19852 0.00000 0.00000 0.00000 0.04994 33 3S -0.04246 0.00000 0.00000 0.00000 -0.11338 34 3PX 0.00000 0.00000 0.27774 -0.25445 0.00000 35 3PY 0.00000 -0.18866 0.00000 0.00000 0.00000 36 3PZ -0.26612 0.00000 0.00000 0.00000 0.07546 37 4S 0.02117 0.00000 0.00000 0.00000 -0.48749 38 4PX 0.00000 0.00000 0.23817 -0.42942 0.00000 39 4PY 0.00000 -0.12180 0.00000 0.00000 0.00000 40 4PZ -0.13605 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11 4PX 0.36973 12 4PY 0.25049 13 4PZ 0.19339 14 5S 0.02025 15 5PX 0.03254 16 5PY 0.01215 17 5PZ -0.00479 18 6D 0 0.00435 19 6D+1 0.00190 20 6D-1 0.00508 21 6D+2 0.00157 22 6D-2 0.00000 23 7D 0 0.00068 24 7D+1 0.00983 25 7D-1 0.01809 26 7D+2 -0.00021 27 7D-2 0.00000 28 2 C 1S 1.10327 29 2S 0.88543 30 2PX 0.16872 31 2PY 0.23007 32 2PZ 0.25358 33 3S 0.77527 34 3PX 0.40531 35 3PY 0.48574 36 3PZ 0.51947 37 4S 0.43743 38 4PX 0.36973 39 4PY 0.25049 40 4PZ 0.19339 41 5S 0.02025 42 5PX 0.03254 43 5PY 0.01215 44 5PZ -0.00479 45 6D 0 0.00435 46 6D+1 0.00190 47 6D-1 0.00508 48 6D+2 0.00157 49 6D-2 0.00000 50 7D 0 0.00068 51 7D+1 0.00983 52 7D-1 0.01809 53 7D+2 -0.00021 54 7D-2 0.00000 55 3 H 1S 0.27983 56 2S 0.51761 57 3S 0.08623 58 4PX 0.00598 59 4PY 0.01337 60 4PZ 0.00732 61 4 H 1S 0.27983 62 2S 0.51761 63 3S 0.08623 64 4PX 0.00598 65 4PY 0.01337 66 4PZ 0.00732 67 5 H 1S 0.27983 68 2S 0.51761 69 3S 0.08623 70 4PX 0.00598 71 4PY 0.01337 72 4PZ 0.00732 73 6 H 1S 0.27983 74 2S 0.51761 75 3S 0.08623 76 4PX 0.00598 77 4PY 0.01337 78 4PZ 0.00732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.802677 0.631919 -0.037879 -0.037879 0.410246 0.410246 2 C 0.631919 4.802677 0.410246 0.410246 -0.037879 -0.037879 3 H -0.037879 0.410246 0.584401 -0.042741 -0.011330 0.007640 4 H -0.037879 0.410246 -0.042741 0.584401 0.007640 -0.011330 5 H 0.410246 -0.037879 -0.011330 0.007640 0.584401 -0.042741 6 H 0.410246 -0.037879 0.007640 -0.011330 -0.042741 0.584401 Mulliken charges: 1 1 C -0.179329 2 C -0.179329 3 H 0.089664 4 H 0.089664 5 H 0.089664 6 H 0.089664 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): = 82.9238 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= -15.8617 YY= -12.4472 ZZ= -12.3782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2993 YY= 1.1152 ZZ= 1.1841 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= -20.7960 YYYY= -27.9863 ZZZZ= -69.6699 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8052 XXZZ= -15.9702 YYZZ= -13.7429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.345892233875D+01 E-N=-2.487191851715D+02 KE= 7.822802529271D+01 Symmetry AG KE= 3.763058778896D+01 Symmetry B1G KE= 1.143084635831D-33 Symmetry B2G KE= 5.920855241394D-32 Symmetry B3G KE= 2.128785947804D+00 Symmetry AU KE= 2.820644383247D-33 Symmetry B1U KE= 3.448438363012D+01 Symmetry B2U KE= 1.914782535717D+00 Symmetry B3U KE= 2.069485390114D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.172716 15.950673 2 (B1U)--O -10.171788 15.957406 3 (AG)--O -0.767877 1.551253 4 (B1U)--O -0.585159 1.284786 5 (B2U)--O -0.475796 0.957391 6 (AG)--O -0.428806 1.313369 7 (B3G)--O -0.361092 1.064393 8 (B3U)--O -0.281773 1.034743 9 (B2G)--V -0.010249 0.981804 10 (AG)--V 0.020248 0.290044 11 (B1U)--V 0.032373 0.269706 12 (B2U)--V 0.042838 0.283400 13 (B3U)--V 0.066287 0.262480 14 (B3G)--V 0.081476 0.232529 15 (AG)--V 0.084804 0.240155 16 (B2G)--V 0.123870 0.543333 17 (AG)--V 0.138719 0.602744 18 (B1U)--V 0.152122 0.367821 19 (B2U)--V 0.165059 0.728409 20 (B1U)--V 0.201741 0.687026 21 (B3G)--V 0.276549 0.835203 22 (B1U)--V 0.309560 0.906142 23 (B2U)--V 0.402412 0.871879 24 (AG)--V 0.405188 0.834926 25 (AG)--V 0.495441 1.242229 26 (B1U)--V 0.517322 1.442796 27 (B3U)--V 0.522128 1.306534 28 (B1G)--V 0.533548 1.021920 29 (B2U)--V 0.567245 1.452625 30 (B2G)--V 0.593536 1.606240 31 (AG)--V 0.647272 2.085383 32 (B1U)--V 0.647906 2.031887 33 (B3G)--V 0.693726 2.032960 34 (B3U)--V 0.735893 1.391512 35 (AU)--V 0.760925 1.285074 36 (B3G)--V 0.766355 1.147071 37 (B1U)--V 0.821364 2.389872 38 (AG)--V 0.836097 1.338096 39 (B2U)--V 1.051200 1.777207 40 (B3G)--V 1.103155 1.610568 41 (B2G)--V 1.172800 1.722957 42 (AG)--V 1.231638 2.148657 43 (B1U)--V 1.241183 2.008659 44 (B1U)--V 1.394547 2.864554 45 (B2U)--V 1.655006 2.389941 46 (B1G)--V 1.670233 2.275916 47 (B3U)--V 1.716996 2.419503 48 (B2G)--V 1.726069 2.343225 49 (B3G)--V 1.995294 3.444888 50 (AU)--V 2.105802 2.683329 51 (B1U)--V 2.132338 3.438395 52 (AG)--V 2.132871 3.664391 53 (B2U)--V 2.201099 3.568142 54 (AG)--V 2.238184 3.094416 55 (B2U)--V 2.472804 4.273129 56 (B3G)--V 2.581977 3.572891 57 (B1U)--V 2.591836 3.811550 58 (B3U)--V 2.712022 6.250045 59 (B1U)--V 2.783425 4.146397 60 (AG)--V 2.784009 4.281074 61 (B2G)--V 2.865504 6.360519 62 (AG)--V 2.963948 4.826377 63 (B3U)--V 3.062213 4.722900 64 (B3G)--V 3.083902 4.297459 65 (B2U)--V 3.175293 5.853350 66 (AG)--V 3.200562 6.129273 67 (B1G)--V 3.207359 4.864163 68 (AU)--V 3.322968 4.987304 69 (B3G)--V 3.339833 6.345287 70 (B1U)--V 3.512463 6.165851 71 (B2G)--V 3.660672 5.433670 72 (AG)--V 3.723968 6.023998 73 (B1U)--V 3.771583 5.787407 74 (B2U)--V 4.021845 6.052763 75 (B3G)--V 4.212551 6.217964 76 (B1U)--V 4.893272 7.307458 77 (AG)--V 23.763223 60.300240 78 (B1U)--V 24.110947 60.407912 Total kinetic energy from orbitals= 7.822802529271D+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: C2H4 ethylene Storage needed: 18684 in NPA, 24633 in NBO (********** available) GSVD: LWork= 2220 too small for GESVD, short by 5130 words or 5130 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03061 2 C 1 S Val( 2S) 1.05724 -0.23309 3 C 1 S Ryd( 3S) 0.00434 0.59959 4 C 1 S Ryd( 4S) 0.00012 0.60358 5 C 1 S Ryd( 5S) 0.00000 22.80687 6 C 1 px Val( 2p) 0.99746 -0.12046 7 C 1 px Ryd( 3p) 0.00159 0.46768 8 C 1 px Ryd( 5p) 0.00000 2.48282 9 C 1 px Ryd( 4p) 0.00004 0.49246 10 C 1 py Val( 2p) 1.16853 -0.04192 11 C 1 py Ryd( 4p) 0.00302 0.77404 12 C 1 py Ryd( 5p) 0.00008 2.72446 13 C 1 py Ryd( 3p) 0.00002 0.68179 14 C 1 pz Val( 2p) 1.12721 -0.07353 15 C 1 pz Ryd( 3p) 0.00341 0.51714 16 C 1 pz Ryd( 5p) 0.00019 2.85984 17 C 1 pz Ryd( 4p) 0.00007 0.88343 18 C 1 dxy Ryd( 3d) 0.00000 1.60484 19 C 1 dxy Ryd( 4d) 0.00000 2.31538 20 C 1 dxz Ryd( 3d) 0.00046 1.87718 21 C 1 dxz Ryd( 4d) 0.00001 2.40558 22 C 1 dyz Ryd( 3d) 0.00090 2.26088 23 C 1 dyz Ryd( 4d) 0.00029 2.56690 24 C 1 dx2y2 Ryd( 3d) 0.00112 1.99110 25 C 1 dx2y2 Ryd( 4d) 0.00005 2.55245 26 C 1 dz2 Ryd( 3d) 0.00188 2.49745 27 C 1 dz2 Ryd( 4d) 0.00003 2.78588 28 C 2 S Cor( 1S) 1.99928 -10.03061 29 C 2 S Val( 2S) 1.05724 -0.23309 30 C 2 S Ryd( 3S) 0.00434 0.59959 31 C 2 S Ryd( 4S) 0.00012 0.60358 32 C 2 S Ryd( 5S) 0.00000 22.80687 33 C 2 px Val( 2p) 0.99746 -0.12046 34 C 2 px Ryd( 3p) 0.00159 0.46768 35 C 2 px Ryd( 5p) 0.00000 2.48282 36 C 2 px Ryd( 4p) 0.00004 0.49246 37 C 2 py Val( 2p) 1.16853 -0.04192 38 C 2 py Ryd( 4p) 0.00302 0.77404 39 C 2 py Ryd( 5p) 0.00008 2.72446 40 C 2 py Ryd( 3p) 0.00002 0.68179 41 C 2 pz Val( 2p) 1.12721 -0.07353 42 C 2 pz Ryd( 3p) 0.00341 0.51714 43 C 2 pz Ryd( 5p) 0.00019 2.85984 44 C 2 pz Ryd( 4p) 0.00007 0.88343 45 C 2 dxy Ryd( 3d) 0.00000 1.60484 46 C 2 dxy Ryd( 4d) 0.00000 2.31538 47 C 2 dxz Ryd( 3d) 0.00046 1.87718 48 C 2 dxz Ryd( 4d) 0.00001 2.40558 49 C 2 dyz Ryd( 3d) 0.00090 2.26088 50 C 2 dyz Ryd( 4d) 0.00029 2.56690 51 C 2 dx2y2 Ryd( 3d) 0.00112 1.99110 52 C 2 dx2y2 Ryd( 4d) 0.00005 2.55245 53 C 2 dz2 Ryd( 3d) 0.00188 2.49745 54 C 2 dz2 Ryd( 4d) 0.00003 2.78588 55 H 3 S Val( 1S) 0.81448 0.03480 56 H 3 S Ryd( 2S) 0.00107 0.60500 57 H 3 S Ryd( 3S) 0.00011 2.10983 58 H 3 px Ryd( 2p) 0.00022 1.80397 59 H 3 py Ryd( 2p) 0.00033 2.64097 60 H 3 pz Ryd( 2p) 0.00012 2.42291 61 H 4 S Val( 1S) 0.81448 0.03480 62 H 4 S Ryd( 2S) 0.00107 0.60500 63 H 4 S Ryd( 3S) 0.00011 2.10983 64 H 4 px Ryd( 2p) 0.00022 1.80397 65 H 4 py Ryd( 2p) 0.00033 2.64097 66 H 4 pz Ryd( 2p) 0.00012 2.42291 67 H 5 S Val( 1S) 0.81448 0.03480 68 H 5 S Ryd( 2S) 0.00107 0.60500 69 H 5 S Ryd( 3S) 0.00011 2.10983 70 H 5 px Ryd( 2p) 0.00022 1.80397 71 H 5 py Ryd( 2p) 0.00033 2.64097 72 H 5 pz Ryd( 2p) 0.00012 2.42291 73 H 6 S Val( 1S) 0.81448 0.03480 74 H 6 S Ryd( 2S) 0.00107 0.60500 75 H 6 S Ryd( 3S) 0.00011 2.10983 76 H 6 px Ryd( 2p) 0.00022 1.80397 77 H 6 py Ryd( 2p) 0.00033 2.64097 78 H 6 pz Ryd( 2p) 0.00012 2.42291 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.36733 1.99928 4.35044 0.01760 6.36733 C 2 -0.36733 1.99928 4.35044 0.01760 6.36733 H 3 0.18366 0.00000 0.81448 0.00186 0.81634 H 4 0.18366 0.00000 0.81448 0.00186 0.81634 H 5 0.18366 0.00000 0.81448 0.00186 0.81634 H 6 0.18366 0.00000 0.81448 0.00186 0.81634 ======================================================================= * Total * -0.00000 3.99857 11.95879 0.04264 16.00000 Natural Population -------------------------------------------------------- Core 3.99857 ( 99.9641% of 4) Valence 11.95879 ( 99.6566% of 12) Natural Minimal Basis 15.95736 ( 99.7335% of 16) Natural Rydberg Basis 0.04264 ( 0.2665% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.29)3p( 0.01) C 2 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 3 1S( 0.81) H 4 1S( 0.81) H 5 1S( 0.81) H 6 1S( 0.81) 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 15.93101 0.06899 2 6 0 0 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99857 ( 99.964% of 4) Valence Lewis 11.93244 ( 99.437% of 12) ================== ============================ Total Lewis 15.93101 ( 99.569% of 16) ----------------------------------------------------- Valence non-Lewis 0.05063 ( 0.316% of 16) Rydberg non-Lewis 0.01837 ( 0.115% of 16) ================== ============================ Total non-Lewis 0.06899 ( 0.431% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99911) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0399 -0.0009 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0399 -0.0009 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99611) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 40.96%)p 1.44( 58.87%)d 0.00( 0.17%) 0.0001 0.6383 -0.0461 -0.0031 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7659 0.0457 -0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0055 0.0049 0.0402 -0.0017 ( 50.00%) 0.7071* C 2 s( 40.96%)p 1.44( 58.87%)d 0.00( 0.17%) 0.0001 0.6383 -0.0461 -0.0031 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7659 -0.0457 0.0045 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0049 0.0402 -0.0017 3. (1.98431) BD ( 1) C 1 - H 5 ( 59.29%) 0.7700* C 1 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) -0.0002 0.5437 0.0215 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0077 0.0012 -0.0013 0.4509 -0.0114 -0.0027 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0196 0.0038 -0.0214 0.0020 -0.0084 0.0014 ( 40.71%) 0.6380* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 -0.0001 0.0000 -0.0177 -0.0079 4. (1.98431) BD ( 1) C 1 - H 6 ( 59.29%) 0.7700* C 1 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) 0.0002 -0.5437 -0.0215 -0.0016 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0077 0.0012 -0.0013 -0.4509 0.0114 0.0027 0.0002 0.0000 0.0000 0.0000 0.0000 0.0196 0.0038 0.0214 -0.0020 0.0084 -0.0014 ( 40.71%) 0.6380* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 0.0001 0.0000 -0.0177 0.0079 5. (1.98431) BD ( 1) C 2 - H 3 ( 59.29%) 0.7700* C 2 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) -0.0002 0.5437 0.0215 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0077 0.0012 -0.0013 -0.4509 0.0114 0.0027 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0038 -0.0214 0.0020 -0.0084 0.0014 ( 40.71%) 0.6380* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 -0.0001 0.0000 -0.0177 0.0079 6. (1.98431) BD ( 1) C 2 - H 4 ( 59.29%) 0.7700* C 2 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) 0.0002 -0.5437 -0.0215 -0.0016 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0077 0.0012 -0.0013 0.4509 -0.0114 -0.0027 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0038 0.0214 -0.0020 0.0084 -0.0014 ( 40.71%) 0.6380* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 0.0001 0.0000 -0.0177 -0.0079 7. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -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. (1.99929) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 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 9. (0.00337) RY*( 1) C 1 s( 0.00%)p 1.00( 91.47%)d 0.09( 8.53%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9416 0.1493 -0.0741 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0693 0.2838 -0.0000 0.0000 -0.0000 0.0000 10. (0.00254) RY*( 2) C 1 s( 48.55%)p 1.03( 50.04%)d 0.03( 1.41%) -0.0000 0.0177 0.6838 -0.1327 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0659 -0.6537 0.2314 0.1234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0438 -0.0861 0.0052 -0.0686 11. (0.00017) RY*( 3) C 1 s( 41.03%)p 0.88( 36.01%)d 0.56( 22.96%) -0.0000 0.0090 -0.2325 0.5958 -0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0272 -0.4678 -0.3033 0.2203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0582 0.1115 -0.4240 0.1843 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.03%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(10) C 1 s( 51.05%)p 0.61( 31.32%)d 0.35( 17.63%) 19. (0.00000) RY*(11) C 1 s( 12.47%)p 6.81( 84.90%)d 0.21( 2.63%) 20. (0.00000) RY*(12) C 1 s( 1.49%)p65.37( 97.39%)d 0.75( 1.12%) 21. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 24. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 26. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 8.01%)d11.48( 91.99%) 27. (0.00001) RY*(19) C 1 s( 0.45%)p 0.25( 0.11%)d99.99( 99.44%) 28. (0.00000) RY*(20) C 1 s( 1.39%)p 0.22( 0.31%)d70.58( 98.29%) 29. (0.00000) RY*(21) C 1 s( 39.08%)p 0.00( 0.06%)d 1.56( 60.87%) 30. (0.00000) RY*(22) C 1 s( 4.40%)p 0.06( 0.25%)d21.65( 95.35%) 31. (0.00337) RY*( 1) C 2 s( 0.00%)p 1.00( 91.47%)d 0.09( 8.53%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9416 0.1493 -0.0741 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0693 -0.2838 -0.0000 0.0000 -0.0000 0.0000 32. (0.00254) RY*( 2) C 2 s( 48.55%)p 1.03( 50.04%)d 0.03( 1.41%) -0.0000 0.0177 0.6838 -0.1327 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0659 0.6537 -0.2314 -0.1234 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0438 -0.0861 0.0052 -0.0686 33. (0.00017) RY*( 3) C 2 s( 41.03%)p 0.88( 36.01%)d 0.56( 22.96%) -0.0000 0.0090 -0.2325 0.5958 -0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0272 0.4678 0.3033 -0.2203 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0582 0.1115 -0.4240 0.1843 34. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 7) C 2 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.03%) 38. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY*(10) C 2 s( 51.05%)p 0.61( 31.32%)d 0.35( 17.63%) 41. (0.00000) RY*(11) C 2 s( 12.47%)p 6.81( 84.90%)d 0.21( 2.63%) 42. (0.00000) RY*(12) C 2 s( 1.49%)p65.37( 97.39%)d 0.75( 1.12%) 43. (0.00000) RY*(13) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 46. (0.00000) RY*(16) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 48. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 8.01%)d11.48( 91.99%) 49. (0.00001) RY*(19) C 2 s( 0.45%)p 0.25( 0.11%)d99.99( 99.44%) 50. (0.00000) RY*(20) C 2 s( 1.39%)p 0.22( 0.31%)d70.58( 98.29%) 51. (0.00000) RY*(21) C 2 s( 39.08%)p 0.00( 0.06%)d 1.56( 60.87%) 52. (0.00000) RY*(22) C 2 s( 4.40%)p 0.06( 0.25%)d21.65( 95.35%) 53. (0.00112) RY*( 1) H 3 s( 96.42%)p 0.04( 3.58%) -0.0020 0.9819 0.0055 0.0000 0.0639 0.1781 54. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 55. (0.00013) RY*( 3) H 3 s( 76.55%)p 0.31( 23.45%) 0.0049 -0.0822 0.8710 0.0000 0.3905 0.2865 56. (0.00005) RY*( 4) H 3 s( 25.33%)p 2.95( 74.67%) 57. (0.00002) RY*( 5) H 3 s( 1.74%)p56.40( 98.26%) 58. (0.00112) RY*( 1) H 4 s( 96.42%)p 0.04( 3.58%) -0.0020 0.9819 0.0055 0.0000 -0.0639 0.1781 59. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 60. (0.00013) RY*( 3) H 4 s( 76.55%)p 0.31( 23.45%) 0.0049 -0.0822 0.8710 0.0000 -0.3905 0.2865 61. (0.00005) RY*( 4) H 4 s( 25.33%)p 2.95( 74.67%) 62. (0.00002) RY*( 5) H 4 s( 1.74%)p56.40( 98.26%) 63. (0.00112) RY*( 1) H 5 s( 96.42%)p 0.04( 3.58%) -0.0020 0.9819 0.0055 0.0000 0.0639 -0.1781 64. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 65. (0.00013) RY*( 3) H 5 s( 76.55%)p 0.31( 23.45%) 0.0049 -0.0822 0.8710 0.0000 0.3905 -0.2865 66. (0.00005) RY*( 4) H 5 s( 25.33%)p 2.95( 74.67%) 67. (0.00002) RY*( 5) H 5 s( 1.74%)p56.40( 98.26%) 68. (0.00112) RY*( 1) H 6 s( 96.42%)p 0.04( 3.58%) -0.0020 0.9819 0.0055 0.0000 -0.0639 -0.1781 69. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 70. (0.00013) RY*( 3) H 6 s( 76.55%)p 0.31( 23.45%) 0.0049 -0.0822 0.8710 0.0000 -0.3905 -0.2865 71. (0.00005) RY*( 4) H 6 s( 25.33%)p 2.95( 74.67%) 72. (0.00002) RY*( 5) H 6 s( 1.74%)p56.40( 98.26%) 73. (0.00000) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 74. (0.00338) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 40.96%)p 1.44( 58.87%)d 0.00( 0.17%) 0.0001 0.6383 -0.0461 -0.0031 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7659 0.0457 -0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0055 0.0049 0.0402 -0.0017 ( 50.00%) -0.7071* C 2 s( 40.96%)p 1.44( 58.87%)d 0.00( 0.17%) 0.0001 0.6383 -0.0461 -0.0031 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7659 -0.0457 0.0045 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0049 0.0402 -0.0017 75. (0.01181) BD*( 1) C 1 - H 5 ( 40.71%) 0.6380* C 1 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) 0.0002 -0.5437 -0.0215 -0.0016 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 -0.0077 -0.0012 0.0013 -0.4509 0.0114 0.0027 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0196 -0.0038 0.0214 -0.0020 0.0084 -0.0014 ( 59.29%) -0.7700* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 0.0001 -0.0000 0.0177 0.0079 76. (0.01181) BD*( 1) C 1 - H 6 ( 40.71%) 0.6380* C 1 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) -0.0002 0.5437 0.0215 0.0016 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 -0.0077 -0.0012 0.0013 0.4509 -0.0114 -0.0027 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0196 -0.0038 -0.0214 0.0020 -0.0084 0.0014 ( 59.29%) -0.7700* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 -0.0001 -0.0000 0.0177 -0.0079 77. (0.01181) BD*( 1) C 2 - H 3 ( 40.71%) 0.6380* C 2 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) 0.0002 -0.5437 -0.0215 -0.0016 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 -0.0077 -0.0012 0.0013 0.4509 -0.0114 -0.0027 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0196 0.0038 0.0214 -0.0020 0.0084 -0.0014 ( 59.29%) -0.7700* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 0.0001 -0.0000 0.0177 -0.0079 78. (0.01181) BD*( 1) C 2 - H 4 ( 40.71%) 0.6380* C 2 s( 29.60%)p 2.37( 70.30%)d 0.00( 0.09%) -0.0002 0.5437 0.0215 0.0016 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 -0.0077 -0.0012 0.0013 -0.4509 0.0114 0.0027 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0196 0.0038 -0.0214 0.0020 -0.0084 0.0014 ( 59.29%) -0.7700* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 -0.0001 -0.0000 0.0177 0.0079 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 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 2. BD ( 2) C 1 - C 2 / 75. BD*( 1) C 1 - H 5 0.83 1.19 0.028 2. BD ( 2) C 1 - C 2 / 76. BD*( 1) C 1 - H 6 0.83 1.19 0.028 2. BD ( 2) C 1 - C 2 / 77. BD*( 1) C 2 - H 3 0.83 1.19 0.028 2. BD ( 2) C 1 - C 2 / 78. BD*( 1) C 2 - H 4 0.83 1.19 0.028 3. BD ( 1) C 1 - H 5 / 31. RY*( 1) C 2 1.35 1.47 0.040 3. BD ( 1) C 1 - H 5 / 32. RY*( 2) C 2 1.63 1.67 0.047 3. BD ( 1) C 1 - H 5 / 74. BD*( 2) C 1 - C 2 0.84 1.17 0.028 3. BD ( 1) C 1 - H 5 / 77. BD*( 1) C 2 - H 3 0.79 0.95 0.025 3. BD ( 1) C 1 - H 5 / 78. BD*( 1) C 2 - H 4 4.84 0.95 0.061 4. BD ( 1) C 1 - H 6 / 31. RY*( 1) C 2 1.35 1.47 0.040 4. BD ( 1) C 1 - H 6 / 32. RY*( 2) C 2 1.63 1.67 0.047 4. BD ( 1) C 1 - H 6 / 74. BD*( 2) C 1 - C 2 0.84 1.17 0.028 4. BD ( 1) C 1 - H 6 / 77. BD*( 1) C 2 - H 3 4.84 0.95 0.061 4. BD ( 1) C 1 - H 6 / 78. BD*( 1) C 2 - H 4 0.79 0.95 0.025 5. BD ( 1) C 2 - H 3 / 9. RY*( 1) C 1 1.35 1.47 0.040 5. BD ( 1) C 2 - H 3 / 10. RY*( 2) C 1 1.63 1.67 0.047 5. BD ( 1) C 2 - H 3 / 74. BD*( 2) C 1 - C 2 0.84 1.17 0.028 5. BD ( 1) C 2 - H 3 / 75. BD*( 1) C 1 - H 5 0.79 0.95 0.025 5. BD ( 1) C 2 - H 3 / 76. BD*( 1) C 1 - H 6 4.84 0.95 0.061 6. BD ( 1) C 2 - H 4 / 9. RY*( 1) C 1 1.35 1.47 0.040 6. BD ( 1) C 2 - H 4 / 10. RY*( 2) C 1 1.63 1.67 0.047 6. BD ( 1) C 2 - H 4 / 74. BD*( 2) C 1 - C 2 0.84 1.17 0.028 6. BD ( 1) C 2 - H 4 / 75. BD*( 1) C 1 - H 5 4.84 0.95 0.061 6. BD ( 1) C 2 - H 4 / 76. BD*( 1) C 1 - H 6 0.79 0.95 0.025 7. CR ( 1) C 1 / 32. RY*( 2) C 2 2.21 11.18 0.140 7. CR ( 1) C 1 / 33. RY*( 3) C 2 0.91 10.83 0.088 8. CR ( 1) C 2 / 10. RY*( 2) C 1 2.21 11.18 0.140 8. CR ( 1) C 2 / 11. RY*( 3) C 1 0.91 10.83 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - C 2 1.99911 -0.28088 2. BD ( 2) C 1 - C 2 1.99611 -0.76532 75(g),76(g),77(g),78(g) 3. BD ( 1) C 1 - H 5 1.98431 -0.52320 78(v),32(v),31(v),74(g) 77(v) 4. BD ( 1) C 1 - H 6 1.98431 -0.52320 77(v),32(v),31(v),74(g) 78(v) 5. BD ( 1) C 2 - H 3 1.98431 -0.52320 76(v),10(v),9(v),74(g),75(v) 6. BD ( 1) C 2 - H 4 1.98431 -0.52320 75(v),10(v),9(v),74(g),76(v) 7. CR ( 1) C 1 1.99929 -10.03091 32(v),33(v) 8. CR ( 1) C 2 1.99929 -10.03091 10(v),11(v) 9. RY*( 1) C 1 0.00337 0.95121 10. RY*( 2) C 1 0.00254 1.14436 11. RY*( 3) C 1 0.00017 0.80224 12. RY*( 4) C 1 0.00000 0.47297 13. RY*( 5) C 1 0.00000 2.48282 14. RY*( 6) C 1 0.00000 0.49218 15. RY*( 7) C 1 0.00000 22.87794 16. RY*( 8) C 1 0.00000 2.78862 17. RY*( 9) C 1 0.00000 0.65628 18. RY*( 10) C 1 0.00000 0.77372 19. RY*( 11) C 1 0.00000 2.25209 20. RY*( 12) C 1 0.00000 0.89781 21. RY*( 13) C 1 0.00000 1.60484 22. RY*( 14) C 1 0.00000 2.31538 23. RY*( 15) C 1 0.00000 1.87579 24. RY*( 16) C 1 0.00000 2.40561 25. RY*( 17) C 1 0.00000 2.25505 26. RY*( 18) C 1 0.00000 2.35503 27. RY*( 19) C 1 0.00001 1.97965 28. RY*( 20) C 1 0.00000 2.57400 29. RY*( 21) C 1 0.00000 1.75553 30. RY*( 22) C 1 0.00000 3.01506 31. RY*( 1) C 2 0.00337 0.95121 32. RY*( 2) C 2 0.00254 1.14436 33. RY*( 3) C 2 0.00017 0.80224 34. RY*( 4) C 2 0.00000 0.47297 35. RY*( 5) C 2 0.00000 2.48282 36. RY*( 6) C 2 0.00000 0.49218 37. RY*( 7) C 2 0.00000 22.87794 38. RY*( 8) C 2 0.00000 2.78862 39. RY*( 9) C 2 0.00000 0.65628 40. RY*( 10) C 2 0.00000 0.77372 41. RY*( 11) C 2 0.00000 2.25209 42. RY*( 12) C 2 0.00000 0.89781 43. RY*( 13) C 2 0.00000 1.60484 44. RY*( 14) C 2 0.00000 2.31538 45. RY*( 15) C 2 0.00000 1.87579 46. RY*( 16) C 2 0.00000 2.40561 47. RY*( 17) C 2 0.00000 2.25505 48. RY*( 18) C 2 0.00000 2.35503 49. RY*( 19) C 2 0.00001 1.97965 50. RY*( 20) C 2 0.00000 2.57400 51. RY*( 21) C 2 0.00000 1.75553 52. RY*( 22) C 2 0.00000 3.01506 53. RY*( 1) H 3 0.00112 0.64010 54. RY*( 2) H 3 0.00022 1.80397 55. RY*( 3) H 3 0.00013 2.14216 56. RY*( 4) H 3 0.00005 2.30966 57. RY*( 5) H 3 0.00002 2.68432 58. RY*( 1) H 4 0.00112 0.64010 59. RY*( 2) H 4 0.00022 1.80397 60. RY*( 3) H 4 0.00013 2.14216 61. RY*( 4) H 4 0.00005 2.30966 62. RY*( 5) H 4 0.00002 2.68432 63. RY*( 1) H 5 0.00112 0.64010 64. RY*( 2) H 5 0.00022 1.80397 65. RY*( 3) H 5 0.00013 2.14216 66. RY*( 4) H 5 0.00005 2.30966 67. RY*( 5) H 5 0.00002 2.68432 68. RY*( 1) H 6 0.00112 0.64010 69. RY*( 2) H 6 0.00022 1.80397 70. RY*( 3) H 6 0.00013 2.14216 71. RY*( 4) H 6 0.00005 2.30966 72. RY*( 5) H 6 0.00002 2.68432 73. BD*( 1) C 1 - C 2 0.00000 0.03263 74. BD*( 2) C 1 - C 2 0.00338 0.64619 75. BD*( 1) C 1 - H 5 0.01181 0.42953 76. BD*( 1) C 1 - H 6 0.01181 0.42953 77. BD*( 1) C 2 - H 3 0.01181 0.42953 78. BD*( 1) C 2 - H 4 0.01181 0.42953 ------------------------------- Total Lewis 15.93101 ( 99.5688%) Valence non-Lewis 0.05063 ( 0.3164%) Rydberg non-Lewis 0.01837 ( 0.1148%) ------------------------------- Total unit 1 16.00000 (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)\C2H4\ESSELMAN\07-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H4 ethylen e\\0,1\C\C,1,1.325456\H,2,1.084188582,1,121.7060026\H,2,1.084188582,1, 121.7060026,3,180.,0\H,1,1.084188582,2,121.7060026,3,0.,0\H,1,1.084188 582,2,121.7060026,3,180.,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-78 .6176397\RMSD=1.475e-09\Dipole=0.,0.,0.\Quadrupole=0.8291302,-1.709505 1,0.880375,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(H4)]\\@ The archive entry for this job was punched. FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 1 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 16:28:48 2026.