Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556330/Gau-11570.inp" -scrdir="/scratch/webmo-13362/556330/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11571. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------- #N B3LYP/gen SP GFINPUT POP=FULL -------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------ C2H5I ethyl iodide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 I 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51684 B2 2.20331 B3 1.08712 B4 1.08712 B5 1.09629 B6 1.09125 B7 1.09125 A1 112.62267 A2 112.80241 A3 112.80241 A4 108.96402 A5 111.66887 A6 111.66887 D1 117.60921 D2 -117.60921 D3 180. D4 -60.71778 D5 60.71778 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 1.516841 3 53 0 2.033782 0.000000 2.364367 4 1 0 -0.464439 0.888043 1.938159 5 1 0 -0.464439 -0.888043 1.938159 6 1 0 -1.036790 0.000000 -0.356267 7 1 0 0.496025 0.884549 -0.402935 8 1 0 0.496025 -0.884549 -0.402935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516841 0.000000 3 I 3.118733 2.203309 0.000000 4 H 2.181923 1.087122 2.685402 0.000000 5 H 2.181923 1.087122 2.685402 1.776086 0.000000 6 H 1.096294 2.140903 4.102470 2.525985 2.525985 7 H 1.091249 2.171176 3.287108 2.530460 3.089546 8 H 1.091249 2.171176 3.287108 3.089546 2.530460 6 7 8 6 H 0.000000 7 H 1.770346 0.000000 8 H 1.770346 1.769098 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578888 -2.414730 0.000000 2 6 0 0.606530 -1.468374 0.000000 3 53 0 -0.000000 0.649807 -0.000000 4 1 0 1.225556 -1.568475 0.888043 5 1 0 1.225556 -1.568475 -0.888043 6 1 0 -0.210460 -3.447261 0.000000 7 1 0 -1.203253 -2.278475 0.884549 8 1 0 -1.203253 -2.278475 -0.884549 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4779771 2.8625113 2.6973421 General basis read from cards: (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 D 1 1.00 0.000000000000 0.6260000000D+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 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 3 0 S 5 1.00 0.000000000000 0.4447500000D+06 0.1866367992D-02 0.6612700000D+05 0.1455347625D-01 0.1481500000D+05 0.7568227060D-01 0.4144900000D+04 0.2845267519D+00 0.1361200000D+04 0.7104361217D+00 S 2 1.00 0.000000000000 0.5084400000D+03 0.7241497508D+00 0.2095900000D+03 0.3047768311D+00 S 1 1.00 0.000000000000 0.8195900000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.3680500000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1349500000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.6885900000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2552000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1208800000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2734000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1009000000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.2953600000D+04 0.1569394946D-01 0.7126100000D+03 0.1103717805D+00 0.2367100000D+03 0.3790840716D+00 0.9263100000D+02 0.6150203011D+00 P 1 1.00 0.000000000000 0.3973200000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.1727300000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.7957000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3152900000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1332800000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4947000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2160000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8293000000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.2619500000D+03 0.5052482227D-01 0.7673400000D+02 0.3057844523D+00 0.2755100000D+02 0.7592704446D+00 D 1 1.00 0.000000000000 0.1060600000D+02 0.1000000000D+01 D 1 1.00 0.000000000000 0.3421700000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1137000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3020000000D+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 **** 7 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 **** 8 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 93 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 128 basis functions, 197 primitive gaussians, 135 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 211.9301551655 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 128 RedAO= T EigKep= 2.51D-03 NBF= 86 42 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 86 42 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. 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 (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=51415108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6998.78216573 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0002 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.28619-165.68958-165.68763-165.68762 Alpha occ. eigenvalues -- -35.78245 -31.27524 -31.26975 -31.26971 -22.92580 Alpha occ. eigenvalues -- -22.92451 -22.92448 -22.92065 -22.92064 -10.22793 Alpha occ. eigenvalues -- -10.18314 -6.33152 -4.74305 -4.72963 -4.72950 Alpha occ. eigenvalues -- -2.00886 -2.00472 -2.00458 -1.99308 -1.99308 Alpha occ. eigenvalues -- -0.79212 -0.66540 -0.59553 -0.47789 -0.44195 Alpha occ. eigenvalues -- -0.40941 -0.38097 -0.33321 -0.25791 -0.25690 Alpha virt. eigenvalues -- -0.04290 0.04265 0.07868 0.08462 0.10699 Alpha virt. eigenvalues -- 0.12145 0.17864 0.20123 0.22095 0.22176 Alpha virt. eigenvalues -- 0.24678 0.26834 0.29311 0.29621 0.31004 Alpha virt. eigenvalues -- 0.39879 0.42282 0.42408 0.49412 0.52736 Alpha virt. eigenvalues -- 0.55304 0.55497 0.57610 0.59493 0.60612 Alpha virt. eigenvalues -- 0.61321 0.65637 0.79007 0.90793 0.98536 Alpha virt. eigenvalues -- 1.01692 1.22235 1.26896 1.30135 1.34404 Alpha virt. eigenvalues -- 1.37844 1.43829 1.44255 1.49143 1.49162 Alpha virt. eigenvalues -- 1.50257 1.53654 1.61393 1.71891 1.72018 Alpha virt. eigenvalues -- 1.79426 1.94152 1.97553 2.00082 2.08574 Alpha virt. eigenvalues -- 2.20317 2.28220 2.35300 2.37494 2.42969 Alpha virt. eigenvalues -- 2.45493 2.47164 2.54535 2.56520 2.63894 Alpha virt. eigenvalues -- 2.67253 2.73823 2.86351 3.15177 3.69773 Alpha virt. eigenvalues -- 3.77237 3.79038 3.98588 3.99749 4.05351 Alpha virt. eigenvalues -- 4.07531 4.14127 4.21827 4.27322 5.99850 Alpha virt. eigenvalues -- 6.00191 6.06480 23.77971 23.90076 27.69142 Alpha virt. eigenvalues -- 28.34617 28.34821 28.38781 28.55761 28.56249 Alpha virt. eigenvalues -- 28.59424 28.59465 28.69265 127.89558 127.89728 Alpha virt. eigenvalues -- 127.93858 151.516281901.65245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- **********-176.28619-165.68958-165.68763-165.68762 1 1 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 4 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00000 -0.00004 -0.00000 0.00000 0.00000 7 3PX -0.00000 -0.00002 0.00000 0.00000 0.00000 8 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 10 4S 0.00001 0.00028 0.00000 -0.00000 0.00000 11 4PX 0.00000 0.00007 0.00000 0.00000 0.00000 12 4PY 0.00001 0.00018 -0.00000 -0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 14 5D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 17 5D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 20 2S -0.00000 -0.00001 0.00000 0.00000 0.00000 21 2PX -0.00000 -0.00001 0.00000 -0.00000 0.00000 22 2PY 0.00000 0.00003 -0.00000 -0.00000 0.00000 23 2PZ 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-0.00000 -0.00000 0.00000 -0.00000 -0.00002 118 2S -0.00000 -0.00002 0.00001 -0.00002 -0.00034 119 3S -0.00003 -0.00009 0.00001 -0.00028 -0.00144 120 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00002 121 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 122 4PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 123 8 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 124 2S -0.00000 -0.00002 0.00001 0.00000 0.00012 125 3S -0.00003 -0.00009 0.00001 0.00028 0.00169 126 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 127 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 128 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.03550 102 4PX 0.00000 0.00051 103 4PY 0.00000 0.00000 0.00029 104 4PZ 0.00000 0.00000 -0.00000 0.00080 105 5 H 1S -0.00197 0.00000 0.00000 0.00006 0.08215 106 2S -0.00728 0.00000 0.00000 0.00051 0.07628 107 3S -0.00713 0.00000 0.00000 0.00007 0.01648 108 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 109 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 110 4PZ 0.00007 -0.00000 0.00000 0.00007 0.00000 111 6 H 1S -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 112 2S -0.00126 -0.00000 -0.00001 -0.00000 -0.00001 113 3S -0.00189 -0.00001 -0.00006 -0.00001 -0.00021 114 4PX -0.00002 0.00000 0.00000 -0.00000 -0.00000 115 4PY -0.00004 0.00000 0.00000 0.00000 -0.00000 116 4PZ -0.00002 0.00000 0.00000 0.00000 -0.00000 117 7 H 1S -0.00028 -0.00000 -0.00000 0.00000 0.00000 118 2S -0.00147 -0.00001 -0.00000 0.00000 0.00000 119 3S -0.00238 -0.00009 0.00000 0.00000 0.00028 120 4PX -0.00009 0.00000 0.00000 -0.00000 -0.00000 121 4PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 122 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 123 8 H 1S 0.00027 -0.00000 -0.00000 0.00000 -0.00000 124 2S 0.00157 -0.00000 -0.00000 0.00000 -0.00002 125 3S 0.00393 0.00000 -0.00000 0.00001 -0.00028 126 4PX 0.00001 0.00000 0.00000 -0.00000 -0.00000 127 4PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 128 4PZ 0.00001 -0.00000 -0.00000 0.00000 -0.00000 106 107 108 109 110 106 2S 0.14472 107 3S 0.04995 0.03550 108 4PX 0.00000 0.00000 0.00051 109 4PY 0.00000 0.00000 0.00000 0.00029 110 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00080 111 6 H 1S -0.00001 -0.00026 -0.00000 -0.00000 -0.00000 112 2S -0.00029 -0.00126 -0.00000 -0.00001 -0.00000 113 3S -0.00102 -0.00189 -0.00001 -0.00006 -0.00001 114 4PX -0.00001 -0.00002 0.00000 0.00000 -0.00000 115 4PY -0.00001 -0.00004 0.00000 0.00000 0.00000 116 4PZ -0.00000 -0.00002 0.00000 0.00000 0.00000 117 7 H 1S 0.00000 0.00027 -0.00000 -0.00000 0.00000 118 2S 0.00012 0.00157 -0.00000 -0.00000 0.00000 119 3S 0.00169 0.00393 0.00000 -0.00000 0.00001 120 4PX -0.00000 0.00001 0.00000 0.00000 -0.00000 121 4PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 122 4PZ 0.00000 0.00001 -0.00000 -0.00000 0.00000 123 8 H 1S -0.00002 -0.00028 -0.00000 -0.00000 0.00000 124 2S -0.00034 -0.00147 -0.00001 -0.00000 0.00000 125 3S -0.00144 -0.00238 -0.00009 0.00000 0.00000 126 4PX -0.00002 -0.00009 0.00000 0.00000 -0.00000 127 4PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 128 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 6 H 1S 0.08115 112 2S 0.07770 0.15071 113 3S 0.01897 0.05728 0.04124 114 4PX 0.00000 0.00000 0.00000 0.00034 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00093 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 7 H 1S -0.00001 -0.00054 -0.00201 0.00003 0.00000 118 2S -0.00048 -0.00350 -0.00701 0.00022 -0.00000 119 3S -0.00188 -0.00706 -0.00743 0.00008 -0.00012 120 4PX 0.00002 0.00012 0.00001 0.00000 0.00002 121 4PY 0.00005 0.00045 0.00023 0.00001 0.00001 122 4PZ -0.00000 -0.00005 -0.00011 0.00001 0.00001 123 8 H 1S -0.00001 -0.00054 -0.00201 0.00003 0.00000 124 2S -0.00048 -0.00350 -0.00701 0.00022 -0.00000 125 3S -0.00188 -0.00706 -0.00743 0.00008 -0.00012 126 4PX 0.00002 0.00012 0.00001 0.00000 0.00002 127 4PY 0.00005 0.00045 0.00023 0.00001 0.00001 128 4PZ -0.00000 -0.00005 -0.00011 0.00001 0.00001 116 117 118 119 120 116 4PZ 0.00032 117 7 H 1S 0.00003 0.08192 118 2S 0.00031 0.07636 0.14377 119 3S 0.00017 0.01793 0.05188 0.03540 120 4PX 0.00001 0.00000 0.00000 0.00000 0.00053 121 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 123 8 H 1S 0.00003 -0.00001 -0.00051 -0.00191 0.00000 124 2S 0.00031 -0.00051 -0.00340 -0.00696 0.00000 125 3S 0.00017 -0.00191 -0.00696 -0.00720 0.00000 126 4PX 0.00001 0.00000 0.00000 0.00000 -0.00000 127 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 4PZ 0.00000 0.00006 0.00053 0.00013 0.00000 121 122 123 124 125 121 4PY 0.00029 122 4PZ 0.00000 0.00073 123 8 H 1S -0.00000 0.00006 0.08192 124 2S -0.00000 0.00053 0.07636 0.14377 125 3S -0.00000 0.00013 0.01793 0.05188 0.03540 126 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 127 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 4PZ -0.00000 0.00007 0.00000 0.00000 0.00000 126 127 128 126 4PX 0.00053 127 4PY 0.00000 0.00029 128 4PZ -0.00000 0.00000 0.00073 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88574 3 2PX 0.21497 4 2PY 0.21417 5 2PZ 0.22621 6 3S 0.74974 7 3PX 0.50526 8 3PY 0.50138 9 3PZ 0.51992 10 4S 0.44525 11 4PX 0.26006 12 4PY 0.27435 13 4PZ 0.33291 14 5D 0 0.00905 15 5D+1 0.01531 16 5D-1 0.00187 17 5D+2 0.00978 18 5D-2 0.01033 19 2 C 1S 1.10344 20 2S 0.88565 21 2PX 0.22148 22 2PY 0.16231 23 2PZ 0.23566 24 3S 0.76568 25 3PX 0.51716 26 3PY 0.42051 27 3PZ 0.53772 28 4S 0.54447 29 4PX 0.29901 30 4PY 0.28111 31 4PZ 0.36284 32 5D 0 0.00853 33 5D+1 0.01761 34 5D-1 0.00412 35 5D+2 0.01166 36 5D-2 0.00949 37 3 I 1S 0.94029 38 2S 0.99973 39 3S 1.03835 40 4S 0.93308 41 5S 0.92452 42 6S 1.08615 43 7S 0.98617 44 8S 1.06653 45 9S 1.38461 46 10S 0.60048 47 11PX 1.67460 48 11PY 1.67395 49 11PZ 1.67466 50 12PX 0.40135 51 12PY 0.40147 52 12PZ 0.40133 53 13PX 1.11255 54 13PY 1.10892 55 13PZ 1.11292 56 14PX 0.78945 57 14PY 0.79187 58 14PZ 0.78921 59 15PX 1.00889 60 15PY 0.98761 61 15PZ 1.01104 62 16PX 0.97421 63 16PY 0.98911 64 16PZ 0.97265 65 17PX 0.41609 66 17PY 0.31932 67 17PZ 0.42700 68 18PX 0.97359 69 18PY 0.67590 70 18PZ 1.00027 71 19PX 0.55630 72 19PY 0.21292 73 19PZ 0.59280 74 20D 0 1.24474 75 20D+1 1.24477 76 20D-1 1.24454 77 20D+2 1.24460 78 20D-2 1.24454 79 21D 0 0.76936 80 21D+1 0.76939 81 21D-1 0.76942 82 21D+2 0.76935 83 21D-2 0.76940 84 22D 0 0.97437 85 22D+1 0.97438 86 22D-1 0.97319 87 22D+2 0.97382 88 22D-2 0.97332 89 23D 0 0.96577 90 23D+1 0.96596 91 23D-1 0.96663 92 23D+2 0.96605 93 23D-2 0.96643 94 24D 0 0.05172 95 24D+1 0.04671 96 24D-1 0.05204 97 24D+2 0.06068 98 24D-2 0.05606 99 4 H 1S 0.27832 100 2S 0.45241 101 3S 0.07754 102 4PX 0.00753 103 4PY 0.00483 104 4PZ 0.01084 105 5 H 1S 0.27832 106 2S 0.45241 107 3S 0.07754 108 4PX 0.00753 109 4PY 0.00483 110 4PZ 0.01084 111 6 H 1S 0.27521 112 2S 0.46906 113 3S 0.11638 114 4PX 0.00536 115 4PY 0.01229 116 4PZ 0.00516 117 7 H 1S 0.27748 118 2S 0.46081 119 3S 0.10847 120 4PX 0.00763 121 4PY 0.00479 122 4PZ 0.01012 123 8 H 1S 0.27748 124 2S 0.46081 125 3S 0.10847 126 4PX 0.00763 127 4PY 0.00479 128 4PZ 0.01012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873987 0.324226 -0.065355 -0.031368 -0.031368 0.386312 2 C 0.324226 5.112269 0.265782 0.395486 0.395486 -0.028240 3 I -0.065355 0.265782 52.943822 -0.049387 -0.049387 0.009902 4 H -0.031368 0.395486 -0.049387 0.549408 -0.029000 -0.005143 5 H -0.031368 0.395486 -0.049387 -0.029000 0.549408 -0.005143 6 H 0.386312 -0.028240 0.009902 -0.005143 -0.005143 0.582584 7 H 0.411514 -0.038282 -0.004138 -0.006439 0.007906 -0.028407 8 H 0.411514 -0.038282 -0.004138 0.007906 -0.006439 -0.028407 7 8 1 C 0.411514 0.411514 2 C -0.038282 -0.038282 3 I -0.004138 -0.004138 4 H -0.006439 0.007906 5 H 0.007906 -0.006439 6 H -0.028407 -0.028407 7 H 0.554986 -0.027840 8 H -0.027840 0.554986 Mulliken charges: 1 1 C -0.279462 2 C -0.388446 3 I -0.047104 4 H 0.168535 5 H 0.168535 6 H 0.116541 7 H 0.130700 8 H 0.130700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098479 2 C -0.051375 3 I -0.047104 Electronic spatial extent (au): = 487.9670 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4257 Y= -2.1815 Z= 0.0000 Tot= 2.2227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6696 YY= -38.4685 ZZ= -43.0370 XY= -1.3275 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2779 YY= 2.9232 ZZ= -1.6453 XY= -1.3275 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2292 YYY= 26.3095 ZZZ= 0.0000 XYY= -0.4550 XXY= 7.3591 XXZ= 0.0000 XZZ= 0.7469 YZZ= 7.1909 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.2941 YYYY= -470.5186 ZZZZ= -71.4098 XXXY= -15.9793 XXXZ= 0.0000 YYYX= -19.7609 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -99.2809 XXZZ= -27.0622 YYZZ= -94.0960 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.4049 N-N= 2.119301551655D+02 E-N=-1.703484876826D+04 KE= 6.997567325098D+03 Symmetry A' KE= 5.808469061118D+03 Symmetry A" KE= 1.189098263980D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -1165.856469 1376.219111 2 O -176.286186 288.997909 3 O -165.689580 290.439385 4 O -165.687629 290.442646 5 O -165.687615 290.442666 6 O -35.782448 85.799115 7 O -31.275239 84.592888 8 O -31.269747 84.603626 9 O -31.269706 84.603715 10 O -22.925804 79.421237 11 O -22.924508 79.423277 12 O -22.924481 79.423331 13 O -22.920645 79.429359 14 O -22.920643 79.429374 15 O -10.227927 15.961670 16 O -10.183137 15.956831 17 O -6.331520 24.298747 18 O -4.743052 22.229242 19 O -4.729631 22.269002 20 O -4.729502 22.269416 21 O -2.008860 16.819465 22 O -2.004718 16.842686 23 O -2.004583 16.843465 24 O -1.993080 16.873451 25 O -1.993080 16.873255 26 O -0.792118 1.459580 27 O -0.665397 2.162219 28 O -0.595529 2.774852 29 O -0.477885 0.958049 30 O -0.441947 1.204974 31 O -0.409412 1.287527 32 O -0.380968 1.090034 33 O -0.333210 2.095201 34 O -0.257907 2.630728 35 O -0.256897 2.615630 36 V -0.042904 2.158723 37 V 0.042648 0.753351 38 V 0.078678 0.743415 39 V 0.084617 0.637796 40 V 0.106995 0.699138 41 V 0.121451 0.700390 42 V 0.178639 1.317398 43 V 0.201230 1.682900 44 V 0.220951 1.463856 45 V 0.221761 1.517898 46 V 0.246778 1.723207 47 V 0.268343 1.318087 48 V 0.293110 1.510857 49 V 0.296214 1.335684 50 V 0.310038 1.536853 51 V 0.398793 1.854483 52 V 0.422816 3.175305 53 V 0.424076 2.931013 54 V 0.494118 2.503257 55 V 0.527360 2.295440 56 V 0.553044 2.023042 57 V 0.554970 2.178037 58 V 0.576095 1.828941 59 V 0.594934 2.481502 60 V 0.606116 2.130264 61 V 0.613205 2.376856 62 V 0.656373 2.745907 63 V 0.790075 2.367365 64 V 0.907926 2.160729 65 V 0.985360 2.169979 66 V 1.016922 2.248325 67 V 1.222346 1.964286 68 V 1.268960 4.737192 69 V 1.301346 5.965018 70 V 1.344035 4.929809 71 V 1.378441 4.610904 72 V 1.438286 2.376373 73 V 1.442551 2.093074 74 V 1.491432 2.694157 75 V 1.491616 2.382042 76 V 1.502567 2.544334 77 V 1.536543 2.696507 78 V 1.613928 2.487066 79 V 1.718911 3.016250 80 V 1.720179 2.544126 81 V 1.794257 2.883391 82 V 1.941521 3.066817 83 V 1.975528 3.224085 84 V 2.000824 3.237386 85 V 2.085742 3.324017 86 V 2.203173 3.839981 87 V 2.282201 3.708124 88 V 2.353005 4.149666 89 V 2.374939 3.587866 90 V 2.429687 4.547325 91 V 2.454927 3.868800 92 V 2.471638 3.709536 93 V 2.545346 4.977675 94 V 2.565200 4.693917 95 V 2.638937 4.463755 96 V 2.672529 4.173405 97 V 2.738231 5.063804 98 V 2.863512 6.374467 99 V 3.151770 6.205037 100 V 3.697727 6.632132 101 V 3.772365 6.386596 102 V 3.790382 6.246447 103 V 3.985878 22.352532 104 V 3.997492 22.285724 105 V 4.053507 18.580722 106 V 4.075309 22.009300 107 V 4.141267 10.984460 108 V 4.218265 23.407039 109 V 4.273220 22.441786 110 V 5.998505 27.113709 111 V 6.001913 27.112296 112 V 6.064800 27.156948 113 V 23.779707 60.295451 114 V 23.900757 60.347486 115 V 27.691423 112.758219 116 V 28.346165 103.733558 117 V 28.348210 103.747500 118 V 28.387813 104.511143 119 V 28.557611 120.647302 120 V 28.562492 120.642231 121 V 28.594243 120.587814 122 V 28.594653 120.576256 123 V 28.692655 119.844717 124 V 127.895575 428.010237 125 V 127.897279 428.011336 126 V 127.938583 428.044256 127 V 151.516280 518.739278 128 V 1901.652450 4949.793291 Total kinetic energy from orbitals= 6.997567325098D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\Gen\C2H5I1\BESSELMAN\24-Dec-2020\0\\#N B3LYP/gen SP GFINPUT POP=FULL\\C2H5I ethyl iodide\\0,1\C\C,1,1.5168406 35\I,2,2.203308737,1,112.6226669\H,2,1.087121782,1,112.8024071,3,117.6 092061,0\H,2,1.087121782,1,112.8024071,3,-117.6092061,0\H,1,1.09629350 9,2,108.9640229,3,180.,0\H,1,1.091248831,2,111.6688674,3,-60.71777983, 0\H,1,1.091248831,2,111.6688674,3,60.71777983,0\\Version=ES64L-G16RevC .01\State=1-A'\HF=-6998.7821657\RMSD=2.584e-09\Dipole=-0.7752346,0.,-0 .4046022\Quadrupole=1.9199568,-1.2232163,-0.6967404,0.,1.3043319,0.\PG =CS [SG(C2H1I1),X(H4)]\\@ The archive entry for this job was punched. IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:44:30 2020.