Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/466/Gau-544077.inp" -scrdir="/scratch/webmo-77271/466/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 544078. 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 14-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------- #N B3LYP/6-311+G(2d,p) SP ------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; -------------------------- C2H4S anti vinyl mercaptan -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 S 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 1 D2 0 H 3 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.08105 B2 1.3325 B3 1.75849 B4 1.33431 B5 1.08069 B6 1.07959 A1 121.79666 A2 122.52864 A3 96.5915 A4 121.24236 A5 117.98484 D1 3.65449 D2 -159.42502 D3 -179.85751 D4 179.53161 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081050 3 6 0 1.132523 0.000000 -0.702103 4 16 0 2.715806 -0.094502 0.057220 5 1 0 3.407721 0.404673 -0.968675 6 1 0 1.122070 0.002298 -1.782740 7 1 0 -0.953324 -0.007794 -0.506585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 C 1.332500 2.112402 0.000000 4 S 2.718052 2.903921 1.758490 0.000000 5 H 3.565762 3.997211 2.326231 1.334310 0.000000 6 H 2.106468 3.075766 1.080690 2.436148 2.459433 7 H 1.079590 1.851883 2.095005 3.713207 4.404812 6 7 6 H 0.000000 7 H 2.436377 0.000000 Stoichiometry C2H4S Framework group C1[X(C2H4S)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671461 -0.255267 0.026544 2 1 0 -1.616352 -1.330900 0.119530 3 6 0 -0.576386 0.502585 -0.018486 4 16 0 1.044991 -0.178128 -0.025840 5 1 0 1.674613 0.921364 0.392582 6 1 0 -0.641954 1.577455 -0.109289 7 1 0 -2.649075 0.198226 -0.037725 --------------------------------------------------------------------- Rotational constants (GHZ): 49.8436372 5.9125425 5.3089174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 113 symmetry adapted basis functions of A symmetry. 113 basis functions, 172 primitive gaussians, 119 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 93.6326791362 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 113 RedAO= T EigKep= 1.06D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 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. Keep R1 ints in memory in canonical form, NReq=35840386. 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) = -476.837662722 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0019 ********************************************************************** 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) 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86096 -10.21126 -10.17293 -7.94778 -5.91148 Alpha occ. eigenvalues -- -5.90787 -5.90199 -0.81897 -0.72002 -0.57285 Alpha occ. eigenvalues -- -0.49659 -0.43328 -0.40271 -0.34922 -0.32519 Alpha occ. eigenvalues -- -0.23451 Alpha virt. eigenvalues -- -0.01650 -0.01276 0.01439 0.02491 0.03658 Alpha virt. eigenvalues -- 0.05390 0.06151 0.07159 0.08592 0.08899 Alpha virt. eigenvalues -- 0.10063 0.11410 0.12025 0.14107 0.15536 Alpha virt. eigenvalues -- 0.17306 0.19441 0.25018 0.26856 0.31305 Alpha virt. eigenvalues -- 0.32918 0.33152 0.35078 0.38315 0.39091 Alpha virt. eigenvalues -- 0.41117 0.42907 0.49786 0.52755 0.53737 Alpha virt. eigenvalues -- 0.57783 0.59029 0.62840 0.64509 0.65250 Alpha virt. eigenvalues -- 0.68252 0.72434 0.74575 0.74733 0.77105 Alpha virt. eigenvalues -- 0.79636 0.87423 0.94646 0.96552 1.06138 Alpha virt. eigenvalues -- 1.17150 1.21530 1.26535 1.33523 1.38854 Alpha virt. eigenvalues -- 1.47147 1.53595 1.67641 1.70164 1.70678 Alpha virt. eigenvalues -- 1.71616 1.80229 1.93051 2.00288 2.03474 Alpha virt. eigenvalues -- 2.08529 2.12621 2.16511 2.21196 2.23989 Alpha virt. eigenvalues -- 2.25036 2.38062 2.40573 2.44993 2.50747 Alpha virt. eigenvalues -- 2.68644 2.71226 2.72918 2.79268 2.86840 Alpha virt. eigenvalues -- 2.89986 3.06936 3.08829 3.22764 3.23065 Alpha virt. eigenvalues -- 3.27683 3.34047 3.38328 3.53913 3.62871 Alpha virt. eigenvalues -- 3.64695 3.76128 3.88552 4.15583 4.77452 Alpha virt. eigenvalues -- 7.98282 17.30140 17.37944 17.58417 23.71249 Alpha virt. eigenvalues -- 24.07407 189.14769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202698 0.410558 0.397054 0.001529 0.018646 -0.072025 2 H 0.410558 0.566208 -0.037444 -0.010452 0.000259 0.007794 3 C 0.397054 -0.037444 4.975746 0.204900 -0.030032 0.429454 4 S 0.001529 -0.010452 0.204900 15.693056 0.276911 -0.054016 5 H 0.018646 0.000259 -0.030032 0.276911 0.651838 -0.006397 6 H -0.072025 0.007794 0.429454 -0.054016 -0.006397 0.606865 7 H 0.398099 -0.038008 -0.029953 0.009653 -0.000303 -0.010805 7 1 C 0.398099 2 H -0.038008 3 C -0.029953 4 S 0.009653 5 H -0.000303 6 H -0.010805 7 H 0.572747 Mulliken charges: 1 1 C -0.356560 2 H 0.101086 3 C 0.090275 4 S -0.121580 5 H 0.089077 6 H 0.099131 7 H 0.098571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156903 3 C 0.189407 4 S -0.032503 Electronic spatial extent (au): = 261.0355 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2474 Y= 1.1006 Z= 0.2329 Tot= 1.1518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3011 YY= -24.1239 ZZ= -29.6841 XY= 1.5103 XZ= 0.9044 YZ= 0.5385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7352 YY= 1.9125 ZZ= -3.6477 XY= 1.5103 XZ= 0.9044 YZ= 0.5385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2907 YYY= 2.2499 ZZZ= 0.2485 XYY= -0.1229 XXY= 2.6928 XXZ= 1.5480 XZZ= 1.6826 YZZ= 0.4063 YYZ= -0.0238 XYZ= 1.4161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.7275 YYYY= -60.1508 ZZZZ= -42.0741 XXXY= 1.5923 XXXZ= 4.1260 YYYX= 2.8569 YYYZ= 0.5978 ZZZX= 1.1786 ZZZY= 0.8021 XXYY= -53.7632 XXZZ= -58.8155 YYZZ= -18.4478 XXYZ= 1.0512 YYXZ= 0.4003 ZZXY= 0.8893 N-N= 9.363267913625D+01 E-N=-1.316423632129D+03 KE= 4.759195763144D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-16\SP\RB3LYP\6-311+G(2d,p)\C2H4S1\ESSELMAN\14-Jul-2 025\0\\#N B3LYP/6-311+G(2d,p) SP\\C2H4S anti vinyl mercaptan\\0,1\C\H, 1,1.08105\C,1,1.3325,2,121.79666\S,3,1.75849,1,122.52864,2,3.65449,0\H ,4,1.33431,3,96.5915,1,-159.42502,0\H,3,1.08069,1,121.24236,2,-179.857 51,0\H,1,1.07959,2,117.9848371,3,179.5316091,0\\Version=ES64L-G16RevC. 01\State=1-A\HF=-476.8376627\RMSD=4.662e-09\Dipole=-0.0732712,0.129932 5,-0.4279154\Quadrupole=1.4258782,-2.6402877,1.2144095,0.7310116,-1.06 95618,-0.6898832\PG=C01 [X(C2H4S1)]\\@ The archive entry for this job was punched. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 27.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 14 05:40:15 2025.