Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395882/Gau-1042783.inp" -scrdir="/scratch/webmo-1704971/395882/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1042784. 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). 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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 3-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C2H6OS DMSO Cs -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.79 B2 1.79 B3 1.09 B4 1.09 B5 1.09 B6 1.75 B7 1.09 B8 1.09 B9 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 180. D6 -60. D7 60. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.79 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.79 estimate D2E/DX2 ! ! R6 R(2,7) 1.75 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 46 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.790000 3 6 0 1.687628 0.000000 2.386667 4 1 0 1.687628 0.000000 3.476667 5 1 0 2.201459 -0.889981 2.023333 6 1 0 2.201459 0.889981 2.023333 7 8 0 -0.824958 1.428869 2.373333 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.790000 0.000000 3 C 2.923058 1.790000 0.000000 4 H 3.864622 2.385987 1.090000 0.000000 5 H 3.119674 2.385987 1.090000 1.779963 0.000000 6 H 3.119674 2.385987 1.090000 1.779963 1.779963 7 O 2.890490 1.750000 2.890490 3.093881 3.828677 8 H 1.090000 2.385987 3.864622 4.703020 4.112842 9 H 1.090000 2.385987 3.119674 4.112842 3.422358 10 H 1.090000 2.385987 3.119674 4.112842 2.923058 6 7 8 9 10 6 H 0.000000 7 O 3.093881 0.000000 8 H 4.112842 3.093881 0.000000 9 H 2.923058 3.093881 1.779963 0.000000 10 H 3.422358 3.828677 1.779963 1.779963 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.272166 -0.753030 1.461529 2 16 0 0.272166 0.280427 -0.000000 3 6 0 0.272166 -0.753030 -1.461529 4 1 0 0.272166 -0.123718 -2.351510 5 1 0 1.162147 -1.382342 -1.461529 6 1 0 -0.617816 -1.382342 -1.461529 7 8 0 -1.156703 1.290790 -0.000000 8 1 0 0.272166 -0.123718 2.351510 9 1 0 -0.617816 -1.382342 1.461529 10 1 0 1.162147 -1.382342 1.461529 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3776330 6.2458492 3.6002590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.8089021755 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.98D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 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. 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') 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') (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=101488630. 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. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -553.246801597 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0027 ********************************************************************** 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') 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') (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 -- -88.94796 -19.08345 -10.22280 -10.22279 -8.02401 Alpha occ. eigenvalues -- -5.98666 -5.98634 -5.97940 -0.91933 -0.81210 Alpha occ. eigenvalues -- -0.75200 -0.62873 -0.48041 -0.47872 -0.47226 Alpha occ. eigenvalues -- -0.44893 -0.42676 -0.38333 -0.32263 -0.24973 Alpha occ. eigenvalues -- -0.22402 Alpha virt. eigenvalues -- -0.01882 -0.01262 0.00311 0.01410 0.02954 Alpha virt. eigenvalues -- 0.04031 0.05240 0.06236 0.07077 0.07134 Alpha virt. eigenvalues -- 0.08518 0.08761 0.10074 0.11417 0.12452 Alpha virt. eigenvalues -- 0.12975 0.13607 0.15794 0.18073 0.21367 Alpha virt. eigenvalues -- 0.24432 0.24786 0.27441 0.28133 0.29529 Alpha virt. eigenvalues -- 0.30529 0.31601 0.33244 0.34276 0.35235 Alpha virt. eigenvalues -- 0.41134 0.43084 0.44060 0.45488 0.46177 Alpha virt. eigenvalues -- 0.46762 0.47191 0.54743 0.56962 0.58087 Alpha virt. eigenvalues -- 0.58460 0.63694 0.65588 0.69561 0.69807 Alpha virt. eigenvalues -- 0.74975 0.78495 0.79302 0.83252 0.84123 Alpha virt. eigenvalues -- 0.87641 0.90893 0.95872 1.02594 1.05564 Alpha virt. eigenvalues -- 1.09401 1.12178 1.16113 1.16646 1.19012 Alpha virt. eigenvalues -- 1.22398 1.41150 1.41177 1.55327 1.56316 Alpha virt. eigenvalues -- 1.56325 1.60348 1.61669 1.62606 1.65946 Alpha virt. eigenvalues -- 1.68453 1.71343 1.82876 1.84189 1.84673 Alpha virt. eigenvalues -- 1.86070 1.96267 2.06174 2.10560 2.13108 Alpha virt. eigenvalues -- 2.14059 2.17774 2.18207 2.18979 2.20838 Alpha virt. eigenvalues -- 2.26647 2.28889 2.29981 2.48782 2.49880 Alpha virt. eigenvalues -- 2.52176 2.53078 2.57471 2.57790 2.62404 Alpha virt. eigenvalues -- 2.66028 2.67810 2.83566 2.94275 3.05477 Alpha virt. eigenvalues -- 3.07658 3.11900 3.14025 3.23222 3.29626 Alpha virt. eigenvalues -- 3.29929 3.31558 3.33514 3.37931 3.62656 Alpha virt. eigenvalues -- 3.70755 4.11311 4.12412 4.15726 4.18256 Alpha virt. eigenvalues -- 5.06106 5.07683 5.13854 6.79267 6.79868 Alpha virt. eigenvalues -- 6.88838 6.91028 7.13115 7.97911 17.33565 Alpha virt. eigenvalues -- 17.51448 17.58485 23.89309 23.90199 49.91926 Alpha virt. eigenvalues -- 189.09342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458928 -0.302476 0.147759 0.011424 -0.003059 -0.011785 2 S -0.302476 16.115426 -0.302476 -0.047686 -0.010392 -0.022236 3 C 0.147759 -0.302476 5.458928 0.405810 0.369380 0.394351 4 H 0.011424 -0.047686 0.405810 0.497533 -0.019280 -0.023139 5 H -0.003059 -0.010392 0.369380 -0.019280 0.548207 -0.034610 6 H -0.011785 -0.022236 0.394351 -0.023139 -0.034610 0.529764 7 O -0.075876 0.268532 -0.075876 -0.000497 0.002412 0.005156 8 H 0.405810 -0.047686 0.011424 -0.000073 -0.000078 -0.000410 9 H 0.394351 -0.022236 -0.011785 -0.000410 -0.000541 0.006512 10 H 0.369380 -0.010392 -0.003059 -0.000078 0.001284 -0.000541 7 8 9 10 1 C -0.075876 0.405810 0.394351 0.369380 2 S 0.268532 -0.047686 -0.022236 -0.010392 3 C -0.075876 0.011424 -0.011785 -0.003059 4 H -0.000497 -0.000073 -0.000410 -0.000078 5 H 0.002412 -0.000078 -0.000541 0.001284 6 H 0.005156 -0.000410 0.006512 -0.000541 7 O 8.421805 -0.000497 0.005156 0.002412 8 H -0.000497 0.497533 -0.023139 -0.019280 9 H 0.005156 -0.023139 0.529764 -0.034610 10 H 0.002412 -0.019280 -0.034610 0.548207 Mulliken charges: 1 1 C -0.394456 2 S 0.381621 3 C -0.394456 4 H 0.176394 5 H 0.146676 6 H 0.156938 7 O -0.552726 8 H 0.176394 9 H 0.156938 10 H 0.146676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085552 2 S 0.381621 3 C 0.085552 7 O -0.552726 Electronic spatial extent (au): = 397.8503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1693 Y= -4.6619 Z= -0.0000 Tot= 5.6372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6825 YY= -36.0613 ZZ= -26.7623 XY= 2.8095 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5138 YY= -2.8926 ZZ= 6.4064 XY= 2.8095 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8519 YYY= -6.6952 ZZZ= 0.0000 XYY= 4.5182 XXY= -6.6666 XXZ= -0.0000 XZZ= 2.3440 YZZ= -0.7832 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.3050 YYYY= -184.0329 ZZZZ= -224.1114 XXXY= 34.4869 XXXZ= -0.0000 YYYX= 38.5149 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -48.1725 XXZZ= -61.1275 YYZZ= -70.4499 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.8232 N-N= 1.748089021755D+02 E-N=-1.658448708951D+03 KE= 5.517430785126D+02 Symmetry A' KE= 4.700628767685D+02 Symmetry A" KE= 8.168020174408D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018393196 0.013823834 -0.011513623 2 16 -0.080843965 0.044201765 0.057165316 3 6 0.016986213 0.013823834 -0.013503397 4 1 -0.007405814 0.000041125 -0.002268423 5 1 -0.001763853 -0.002091813 -0.001034798 6 1 0.002918782 0.001038162 0.001940125 7 8 0.052513929 -0.069824380 -0.037132955 8 1 -0.000329915 0.000041125 0.007738410 9 1 -0.000856240 0.001038162 -0.003398563 10 1 0.000387666 -0.002091813 0.002007909 ------------------------------------------------------------------- Cartesian Forces: Max 0.080843965 RMS 0.027237962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094144175 RMS 0.017729090 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00503 0.00503 0.03911 0.07390 0.07390 Eigenvalues --- 0.07390 0.07390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16181 0.25000 Eigenvalues --- 0.26921 0.26921 0.30487 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-4.22231482D-02 EMin= 5.02582321D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.08750593 RMS(Int)= 0.00959283 Iteration 2 RMS(Cart)= 0.01092700 RMS(Int)= 0.00331419 Iteration 3 RMS(Cart)= 0.00002333 RMS(Int)= 0.00331412 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00331412 ClnCor: largest displacement from symmetrization is 2.05D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 0.00517 0.00000 0.01449 0.01449 3.39710 R2 2.05980 -0.00227 0.00000 -0.00508 -0.00508 2.05472 R3 2.05980 0.00158 0.00000 0.00353 0.00353 2.06333 R4 2.05980 0.00122 0.00000 0.00273 0.00273 2.06254 R5 3.38261 0.00517 0.00000 0.01449 0.01449 3.39710 R6 3.30702 -0.09414 0.00000 -0.23701 -0.23701 3.07001 R7 2.05980 -0.00227 0.00000 -0.00508 -0.00508 2.05472 R8 2.05980 0.00122 0.00000 0.00273 0.00273 2.06254 R9 2.05980 0.00158 0.00000 0.00353 0.00353 2.06333 A1 1.91063 -0.01206 0.00000 -0.05621 -0.05637 1.85426 A2 1.91063 0.00755 0.00000 0.03612 0.03622 1.94686 A3 1.91063 -0.00261 0.00000 -0.01071 -0.01115 1.89949 A4 1.91063 0.00180 0.00000 0.00661 0.00702 1.91765 A5 1.91063 0.00459 0.00000 0.01280 0.01201 1.92264 A6 1.91063 0.00074 0.00000 0.01139 0.01122 1.92185 A7 1.91063 -0.03391 0.00000 -0.13680 -0.14310 1.76753 A8 1.91063 0.00293 0.00000 -0.04433 -0.05582 1.85481 A9 1.91063 0.00293 0.00000 -0.04433 -0.05582 1.85481 A10 1.91063 -0.01206 0.00000 -0.05621 -0.05637 1.85426 A11 1.91063 -0.00261 0.00000 -0.01071 -0.01115 1.89949 A12 1.91063 0.00755 0.00000 0.03612 0.03622 1.94686 A13 1.91063 0.00459 0.00000 0.01280 0.01201 1.92264 A14 1.91063 0.00180 0.00000 0.00661 0.00702 1.91765 A15 1.91063 0.00074 0.00000 0.01139 0.01122 1.92185 D1 3.14159 0.00659 0.00000 0.07253 0.07033 -3.07126 D2 -1.04720 -0.00879 0.00000 -0.09268 -0.08947 -1.13667 D3 -1.04720 0.00603 0.00000 0.06832 0.06538 -0.98182 D4 1.04720 -0.00935 0.00000 -0.09689 -0.09442 0.95278 D5 1.04720 0.00995 0.00000 0.09783 0.09485 1.14205 D6 3.14159 -0.00543 0.00000 -0.06738 -0.06494 3.07665 D7 3.14159 -0.00659 0.00000 -0.07253 -0.07033 3.07126 D8 -1.04720 -0.00995 0.00000 -0.09783 -0.09485 -1.14205 D9 1.04720 -0.00603 0.00000 -0.06832 -0.06538 0.98182 D10 1.04720 0.00879 0.00000 0.09268 0.08947 1.13667 D11 3.14159 0.00543 0.00000 0.06738 0.06494 -3.07665 D12 -1.04720 0.00935 0.00000 0.09689 0.09442 -0.95278 Item Value Threshold Converged? Maximum Force 0.094144 0.000450 NO RMS Force 0.017729 0.000300 NO Maximum Displacement 0.190868 0.001800 NO RMS Displacement 0.096521 0.001200 NO Predicted change in Energy=-2.382932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041243 0.012762 0.058639 2 16 0 -0.085390 -0.059654 1.850380 3 6 0 1.646091 0.012762 2.328236 4 1 0 1.660485 0.047087 3.414912 5 1 0 2.147457 -0.889577 1.973733 6 1 0 2.137361 0.899367 1.922331 7 8 0 -0.745827 1.349246 2.317380 8 1 0 -0.978487 0.047087 -0.317158 9 1 0 0.587691 0.899367 -0.269233 10 1 0 0.542594 -0.889577 -0.295886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.797670 0.000000 3 C 2.779678 1.797670 0.000000 4 H 3.726620 2.346750 1.087313 0.000000 5 H 2.986292 2.385287 1.091447 1.786471 0.000000 6 H 2.941620 2.421884 1.091868 1.783702 1.789711 7 O 2.739996 1.624581 2.739996 2.947972 3.674441 8 H 1.087313 2.346750 3.726620 4.570834 3.987110 9 H 1.091868 2.421884 2.941620 3.930674 3.265592 10 H 1.091447 2.385287 2.986292 3.987110 2.779704 6 7 8 9 10 6 H 0.000000 7 O 2.944695 0.000000 8 H 3.930674 2.947972 0.000000 9 H 2.684107 2.944695 1.783702 0.000000 10 H 3.265592 3.674441 1.786471 1.789711 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.276572 -0.758055 1.389839 2 16 0 0.276572 0.382105 -0.000000 3 6 0 0.276572 -0.758055 -1.389839 4 1 0 0.203215 -0.145839 -2.285417 5 1 0 1.216089 -1.313540 -1.389852 6 1 0 -0.567882 -1.448554 -1.342053 7 8 0 -1.180857 1.099855 -0.000000 8 1 0 0.203215 -0.145839 2.285417 9 1 0 -0.567882 -1.448554 1.342053 10 1 0 1.216089 -1.313540 1.389852 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7029398 6.5584492 3.9742839 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.5673942223 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.59D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999442 -0.000000 0.000000 -0.033405 Ang= -3.83 deg. 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') 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') (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') 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 symmetry-blocked form, NReq=101488630. 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) = -553.276263191 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006761535 0.001825738 -0.008095689 2 16 -0.040742953 0.056947118 0.028809618 3 6 0.009886533 0.001825738 -0.003676273 4 1 -0.000461249 -0.000370381 0.000600905 5 1 0.000035483 -0.000933461 0.000852880 6 1 -0.002594744 0.000316136 0.000224994 7 8 0.029705000 -0.058623182 -0.021004607 8 1 -0.000720288 -0.000370381 0.000234568 9 1 -0.001077041 0.000316136 0.002371350 10 1 -0.000792276 -0.000933461 -0.000317747 ------------------------------------------------------------------- Cartesian Forces: Max 0.058623182 RMS 0.018921581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068954058 RMS 0.011816085 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.95D-02 DEPred=-2.38D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2441D+00 Trust test= 1.24D+00 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.06804 0.07224 0.07299 Eigenvalues --- 0.07762 0.07947 0.12379 0.13522 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16194 0.18344 Eigenvalues --- 0.26757 0.26921 0.27320 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35013 RFO step: Lambda=-1.70556887D-02 EMin= 5.02582321D-03 Quartic linear search produced a step of 0.60143. Iteration 1 RMS(Cart)= 0.05935869 RMS(Int)= 0.03329823 Iteration 2 RMS(Cart)= 0.02973460 RMS(Int)= 0.00197225 Iteration 3 RMS(Cart)= 0.00018533 RMS(Int)= 0.00196107 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00196107 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196107 ClnCor: largest displacement from symmetrization is 9.27D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39710 0.00612 0.00872 0.02884 0.03756 3.43466 R2 2.05472 0.00058 -0.00305 0.00456 0.00150 2.05623 R3 2.06333 -0.00099 0.00212 -0.00583 -0.00370 2.05963 R4 2.06254 0.00051 0.00164 0.00127 0.00292 2.06545 R5 3.39710 0.00612 0.00872 0.02884 0.03756 3.43466 R6 3.07001 -0.06895 -0.14254 -0.25621 -0.39875 2.67126 R7 2.05472 0.00058 -0.00305 0.00456 0.00150 2.05623 R8 2.06254 0.00051 0.00164 0.00127 0.00292 2.06545 R9 2.06333 -0.00099 0.00212 -0.00583 -0.00370 2.05963 A1 1.85426 -0.00057 -0.03390 0.03081 -0.00330 1.85097 A2 1.94686 -0.00314 0.02179 -0.05416 -0.03237 1.91448 A3 1.89949 0.00100 -0.00670 0.01697 0.01002 1.90950 A4 1.91765 0.00106 0.00422 0.00295 0.00723 1.92489 A5 1.92264 -0.00026 0.00722 -0.00351 0.00322 1.92586 A6 1.92185 0.00183 0.00675 0.00766 0.01436 1.93621 A7 1.76753 -0.01133 -0.08606 0.00851 -0.08142 1.68612 A8 1.85481 0.00087 -0.03357 0.06323 0.02300 1.87781 A9 1.85481 0.00087 -0.03357 0.06323 0.02300 1.87781 A10 1.85426 -0.00057 -0.03390 0.03081 -0.00330 1.85097 A11 1.89949 0.00100 -0.00670 0.01697 0.01002 1.90950 A12 1.94686 -0.00314 0.02179 -0.05416 -0.03237 1.91448 A13 1.92264 -0.00026 0.00722 -0.00351 0.00322 1.92586 A14 1.91765 0.00106 0.00422 0.00295 0.00723 1.92489 A15 1.92185 0.00183 0.00675 0.00766 0.01436 1.93621 D1 -3.07126 0.00176 0.04230 -0.02975 0.01110 -3.06017 D2 -1.13667 -0.00140 -0.05381 0.06305 0.01115 -1.12551 D3 -0.98182 0.00093 0.03932 -0.03741 0.00018 -0.98164 D4 0.95278 -0.00224 -0.05679 0.05539 0.00024 0.95302 D5 1.14205 0.00187 0.05705 -0.05127 0.00391 1.14596 D6 3.07665 -0.00130 -0.03906 0.04154 0.00397 3.08062 D7 3.07126 -0.00176 -0.04230 0.02975 -0.01110 3.06017 D8 -1.14205 -0.00187 -0.05705 0.05127 -0.00391 -1.14596 D9 0.98182 -0.00093 -0.03932 0.03741 -0.00018 0.98164 D10 1.13667 0.00140 0.05381 -0.06305 -0.01115 1.12551 D11 -3.07665 0.00130 0.03906 -0.04154 -0.00397 -3.08062 D12 -0.95278 0.00224 0.05679 -0.05539 -0.00024 -0.95302 Item Value Threshold Converged? Maximum Force 0.068954 0.000450 NO RMS Force 0.011816 0.000300 NO Maximum Displacement 0.240900 0.001800 NO RMS Displacement 0.074793 0.001200 NO Predicted change in Energy=-1.846363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058609 0.022909 0.086424 2 16 0 -0.144484 -0.016105 1.892165 3 6 0 1.625683 0.022909 2.302601 4 1 0 1.681671 0.089262 3.387240 5 1 0 2.099862 -0.897820 1.953262 6 1 0 2.089355 0.897252 1.846059 7 8 0 -0.701772 1.221767 2.286228 8 1 0 -0.945335 0.089262 -0.327908 9 1 0 0.643599 0.897252 -0.198549 10 1 0 0.546029 -0.897820 -0.244189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.817545 0.000000 3 C 2.714252 1.817545 0.000000 4 H 3.678874 2.362454 1.088108 0.000000 5 H 2.915397 2.412103 1.092989 1.790393 0.000000 6 H 2.825724 2.413790 1.089907 1.787259 1.798301 7 O 2.618125 1.413571 2.618125 2.859300 3.528834 8 H 1.088108 2.362454 3.678874 4.550108 3.930813 9 H 1.089907 2.413790 2.825724 3.819467 3.158049 10 H 1.092989 2.412103 2.915397 3.930813 2.691317 6 7 8 9 10 6 H 0.000000 7 O 2.844196 0.000000 8 H 3.819467 2.859300 0.000000 9 H 2.504123 2.844196 1.787259 0.000000 10 H 3.158049 3.528834 1.790393 1.798301 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.239808 -0.782195 1.357126 2 16 0 0.239808 0.426804 0.000000 3 6 0 0.239808 -0.782195 -1.357126 4 1 0 0.154758 -0.204136 -2.275054 5 1 0 1.179060 -1.341034 -1.345658 6 1 0 -0.613357 -1.452247 -1.252061 7 8 0 -1.019444 1.069039 0.000000 8 1 0 0.154758 -0.204136 2.275054 9 1 0 -0.613357 -1.452247 1.252061 10 1 0 1.179060 -1.341034 1.345658 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2485842 6.8983791 4.2343742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.5823746847 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.61D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999851 -0.000000 -0.000000 0.017247 Ang= 1.98 deg. 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') 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') (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') 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 symmetry-blocked form, NReq=101488630. 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) = -553.278805567 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002749848 -0.002067797 -0.004313583 2 16 0.033205021 -0.088715535 -0.023479495 3 6 0.004983502 -0.002067797 -0.001154720 4 1 0.001066311 -0.000343040 0.000741036 5 1 -0.000205171 0.001046650 0.001175367 6 1 0.000337713 0.000963977 0.000258682 7 8 -0.040486149 0.089515954 0.028628031 8 1 -0.000343219 -0.000343040 -0.001252339 9 1 -0.000131317 0.000963977 -0.000404626 10 1 -0.001176537 0.001046650 -0.000198352 ------------------------------------------------------------------- Cartesian Forces: Max 0.089515954 RMS 0.025863655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102331460 RMS 0.017133384 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.54D-03 DEPred=-1.85D-02 R= 1.38D-01 Trust test= 1.38D-01 RLast= 4.16D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.07158 0.07375 0.07624 Eigenvalues --- 0.07813 0.08003 0.12513 0.15956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17901 0.24343 Eigenvalues --- 0.26921 0.27146 0.34805 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34989 0.45236 RFO step: Lambda=-1.65752576D-03 EMin= 5.02582321D-03 Quartic linear search produced a step of -0.40778. Iteration 1 RMS(Cart)= 0.03686200 RMS(Int)= 0.00054932 Iteration 2 RMS(Cart)= 0.00062907 RMS(Int)= 0.00009530 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009530 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43466 0.00624 -0.01532 0.03360 0.01829 3.45295 R2 2.05623 0.00077 -0.00061 0.00245 0.00183 2.05806 R3 2.05963 0.00081 0.00151 -0.00074 0.00077 2.06040 R4 2.06545 -0.00135 -0.00119 -0.00105 -0.00224 2.06321 R5 3.43466 0.00624 -0.01532 0.03360 0.01829 3.45295 R6 2.67126 0.10233 0.16260 0.00529 0.16789 2.83916 R7 2.05623 0.00077 -0.00061 0.00245 0.00183 2.05806 R8 2.06545 -0.00135 -0.00119 -0.00105 -0.00224 2.06321 R9 2.05963 0.00081 0.00151 -0.00074 0.00077 2.06040 A1 1.85097 0.00123 0.00134 0.00053 0.00190 1.85286 A2 1.91448 -0.00001 0.01320 -0.02417 -0.01094 1.90354 A3 1.90950 0.00067 -0.00409 0.01239 0.00830 1.91780 A4 1.92489 -0.00070 -0.00295 -0.00213 -0.00503 1.91986 A5 1.92586 -0.00115 -0.00131 -0.00261 -0.00393 1.92193 A6 1.93621 0.00002 -0.00586 0.01515 0.00929 1.94551 A7 1.68612 -0.00173 0.03320 -0.05024 -0.01722 1.66890 A8 1.87781 0.00064 -0.00938 0.00240 -0.00730 1.87051 A9 1.87781 0.00064 -0.00938 0.00240 -0.00730 1.87051 A10 1.85097 0.00123 0.00134 0.00053 0.00190 1.85286 A11 1.90950 0.00067 -0.00409 0.01239 0.00830 1.91780 A12 1.91448 -0.00001 0.01320 -0.02417 -0.01094 1.90354 A13 1.92586 -0.00115 -0.00131 -0.00261 -0.00393 1.92193 A14 1.92489 -0.00070 -0.00295 -0.00213 -0.00503 1.91986 A15 1.93621 0.00002 -0.00586 0.01515 0.00929 1.94551 D1 -3.06017 -0.00029 -0.00452 0.05065 0.04607 -3.01410 D2 -1.12551 -0.00011 -0.00455 0.03456 0.03012 -1.09539 D3 -0.98164 -0.00043 -0.00007 0.03565 0.03547 -0.94617 D4 0.95302 -0.00025 -0.00010 0.01956 0.01952 0.97254 D5 1.14596 0.00002 -0.00160 0.04695 0.04527 1.19123 D6 3.08062 0.00020 -0.00162 0.03086 0.02932 3.10994 D7 3.06017 0.00029 0.00452 -0.05065 -0.04607 3.01410 D8 -1.14596 -0.00002 0.00160 -0.04695 -0.04527 -1.19123 D9 0.98164 0.00043 0.00007 -0.03565 -0.03547 0.94617 D10 1.12551 0.00011 0.00455 -0.03456 -0.03012 1.09539 D11 -3.08062 -0.00020 0.00162 -0.03086 -0.02932 -3.10994 D12 -0.95302 0.00025 0.00010 -0.01956 -0.01952 -0.97254 Item Value Threshold Converged? Maximum Force 0.102331 0.000450 NO RMS Force 0.017133 0.000300 NO Maximum Displacement 0.094396 0.001800 NO RMS Displacement 0.036921 0.001200 NO Predicted change in Energy=-1.082370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067706 0.015345 0.084018 2 16 0 -0.151006 -0.054016 1.896777 3 6 0 1.630983 0.015345 2.294827 4 1 0 1.696100 0.116192 3.377268 5 1 0 2.119376 -0.906757 1.973518 6 1 0 2.070054 0.888696 1.811852 7 8 0 -0.751724 1.255931 2.321549 8 1 0 -0.931124 0.116192 -0.338188 9 1 0 0.669416 0.888696 -0.168949 10 1 0 0.533436 -0.906757 -0.269339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.827222 0.000000 3 C 2.707676 1.827222 0.000000 4 H 3.675232 2.373315 1.089078 0.000000 5 H 2.937657 2.426456 1.091805 1.787765 0.000000 6 H 2.785237 2.414337 1.090316 1.785254 1.803391 7 O 2.686459 1.502416 2.686459 2.899205 3.611310 8 H 1.089078 2.373315 3.675232 4.550486 3.961812 9 H 1.090316 2.414337 2.785237 3.771803 3.149000 10 H 1.091805 2.426456 2.937657 3.961812 2.746928 6 7 8 9 10 6 H 0.000000 7 O 2.890863 0.000000 8 H 3.771803 2.899205 0.000000 9 H 2.425976 2.890863 1.785254 0.000000 10 H 3.149000 3.611310 1.787765 1.803391 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.257763 -0.795996 1.353838 2 16 0 0.257763 0.431140 -0.000000 3 6 0 0.257763 -0.795996 -1.353838 4 1 0 0.124759 -0.230830 -2.275243 5 1 0 1.211417 -1.327221 -1.373464 6 1 0 -0.578166 -1.481687 -1.212988 7 8 0 -1.091675 1.091649 -0.000000 8 1 0 0.124759 -0.230830 2.275243 9 1 0 -0.578166 -1.481687 1.212988 10 1 0 1.211417 -1.327221 1.373464 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8343602 6.8068866 4.1194366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.7785218239 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.61D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999966 0.000000 0.000000 -0.008264 Ang= -0.95 deg. 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') 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') (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') 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 symmetry-blocked form, NReq=101488630. 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) = -553.286464069 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001738032 0.000892238 -0.001848264 2 16 -0.000852745 -0.000860269 0.000602982 3 6 0.001163216 0.000892238 0.002254720 4 1 0.000526448 -0.000462351 0.000018179 5 1 -0.000782139 0.000528074 -0.000203694 6 1 0.000225681 -0.000137455 0.000370748 7 8 0.001642215 -0.000780743 -0.001161221 8 1 0.000158343 -0.000462351 -0.000502399 9 1 -0.000274318 -0.000137455 -0.000336356 10 1 -0.000068668 0.000528074 0.000805306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254720 RMS 0.000898383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005884097 RMS 0.001262113 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.66D-03 DEPred=-1.08D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3691D-01 Trust test= 7.08D-01 RLast= 2.12D-01 DXMaxT set to 6.37D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.07237 0.07364 0.07676 Eigenvalues --- 0.07826 0.08063 0.12229 0.15735 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.17461 0.23019 Eigenvalues --- 0.26921 0.27098 0.34802 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34974 0.62396 RFO step: Lambda=-5.76307508D-04 EMin= 5.02582321D-03 Quartic linear search produced a step of -0.03360. Iteration 1 RMS(Cart)= 0.05491201 RMS(Int)= 0.00141261 Iteration 2 RMS(Cart)= 0.00156968 RMS(Int)= 0.00002022 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002019 ClnCor: largest displacement from symmetrization is 4.61D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45295 0.00167 -0.00061 0.00506 0.00444 3.45739 R2 2.05806 0.00001 -0.00006 -0.00002 -0.00008 2.05798 R3 2.06040 -0.00018 -0.00003 -0.00038 -0.00041 2.05999 R4 2.06321 -0.00074 0.00008 -0.00199 -0.00192 2.06129 R5 3.45295 0.00167 -0.00061 0.00506 0.00444 3.45739 R6 2.83916 -0.00167 -0.00564 0.00338 -0.00226 2.83690 R7 2.05806 0.00001 -0.00006 -0.00002 -0.00008 2.05798 R8 2.06321 -0.00074 0.00008 -0.00199 -0.00192 2.06129 R9 2.06040 -0.00018 -0.00003 -0.00038 -0.00041 2.05999 A1 1.85286 0.00089 -0.00006 0.00532 0.00524 1.85810 A2 1.90354 0.00068 0.00037 0.00576 0.00612 1.90966 A3 1.91780 -0.00120 -0.00028 -0.00840 -0.00867 1.90913 A4 1.91986 -0.00028 0.00017 0.00075 0.00089 1.92075 A5 1.92193 -0.00010 0.00013 -0.00173 -0.00159 1.92034 A6 1.94551 0.00005 -0.00031 -0.00135 -0.00166 1.94385 A7 1.66890 0.00588 0.00058 0.02204 0.02265 1.69155 A8 1.87051 -0.00175 0.00025 -0.00803 -0.00773 1.86278 A9 1.87051 -0.00175 0.00025 -0.00803 -0.00773 1.86278 A10 1.85286 0.00089 -0.00006 0.00532 0.00524 1.85810 A11 1.91780 -0.00120 -0.00028 -0.00840 -0.00867 1.90913 A12 1.90354 0.00068 0.00037 0.00576 0.00612 1.90966 A13 1.92193 -0.00010 0.00013 -0.00173 -0.00159 1.92034 A14 1.91986 -0.00028 0.00017 0.00075 0.00089 1.92075 A15 1.94551 0.00005 -0.00031 -0.00135 -0.00166 1.94385 D1 -3.01410 -0.00050 -0.00155 -0.07485 -0.07640 -3.09049 D2 -1.09539 -0.00060 -0.00101 -0.07714 -0.07819 -1.17358 D3 -0.94617 0.00001 -0.00119 -0.06805 -0.06921 -1.01538 D4 0.97254 -0.00009 -0.00066 -0.07035 -0.07100 0.90153 D5 1.19123 -0.00026 -0.00152 -0.07137 -0.07288 1.11835 D6 3.10994 -0.00036 -0.00099 -0.07367 -0.07467 3.03527 D7 3.01410 0.00050 0.00155 0.07485 0.07640 3.09049 D8 -1.19123 0.00026 0.00152 0.07137 0.07288 -1.11835 D9 0.94617 -0.00001 0.00119 0.06805 0.06921 1.01538 D10 1.09539 0.00060 0.00101 0.07714 0.07819 1.17358 D11 -3.10994 0.00036 0.00099 0.07367 0.07467 -3.03527 D12 -0.97254 0.00009 0.00066 0.07035 0.07100 -0.90153 Item Value Threshold Converged? Maximum Force 0.005884 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.132728 0.001800 NO RMS Displacement 0.054849 0.001200 NO Predicted change in Energy=-2.106233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053844 0.013078 0.074752 2 16 0 -0.145672 -0.025426 1.893005 3 6 0 1.635100 0.013078 2.310985 4 1 0 1.696319 0.048115 3.397732 5 1 0 2.114011 -0.893572 1.938894 6 1 0 2.088743 0.906708 1.882088 7 8 0 -0.712501 1.305636 2.293814 8 1 0 -0.950345 0.048115 -0.345216 9 1 0 0.609426 0.906708 -0.209982 10 1 0 0.564292 -0.893572 -0.252740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.829573 0.000000 3 C 2.738815 1.829573 0.000000 4 H 3.706906 2.379609 1.089034 0.000000 5 H 2.922555 2.421146 1.090790 1.785904 0.000000 6 H 2.864586 2.421074 1.090100 1.785597 1.801354 7 O 2.679968 1.501223 2.679968 2.932986 3.598841 8 H 1.089034 2.379609 3.706906 4.584156 3.936268 9 H 1.090100 2.421074 2.864586 3.864468 3.181580 10 H 1.090790 2.421146 2.922555 3.936268 2.684192 6 7 8 9 10 6 H 0.000000 7 O 2.859306 0.000000 8 H 3.864468 2.932986 0.000000 9 H 2.562251 2.859306 1.785597 0.000000 10 H 3.181580 3.598841 1.785904 1.801354 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.257675 -0.786625 1.369408 2 16 0 0.257675 0.426659 0.000000 3 6 0 0.257675 -0.786625 -1.369408 4 1 0 0.204330 -0.210579 -2.292078 5 1 0 1.183097 -1.363403 -1.342096 6 1 0 -0.615891 -1.432695 -1.281126 7 8 0 -1.094748 1.078289 0.000000 8 1 0 0.204330 -0.210579 2.292078 9 1 0 -0.615891 -1.432695 1.281126 10 1 0 1.183097 -1.363403 1.342096 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8933524 6.7144430 4.1048842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.6172910987 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.64D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001582 Ang= 0.18 deg. 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') 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') (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') 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 symmetry-blocked form, NReq=101488630. 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) = -553.286680080 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358863 -0.000354096 -0.000574909 2 16 -0.000473568 0.000669360 0.000334863 3 6 0.000661651 -0.000354096 -0.000146703 4 1 -0.000179537 -0.000088723 -0.000109870 5 1 0.000122486 -0.000064773 0.000039221 6 1 -0.000420035 0.000129902 -0.000200748 7 8 -0.000166707 0.000086021 0.000117879 8 1 0.000043741 -0.000088723 0.000205892 9 1 0.000049256 0.000129902 0.000462929 10 1 0.000003851 -0.000064773 -0.000128555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669360 RMS 0.000295293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433043 RMS 0.000339343 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.16D-04 DEPred=-2.11D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.0711D+00 7.7255D-01 Trust test= 1.03D+00 RLast= 2.58D-01 DXMaxT set to 7.73D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00503 0.07229 0.07384 0.07610 Eigenvalues --- 0.07792 0.08140 0.12500 0.15453 0.16000 Eigenvalues --- 0.16000 0.16000 0.16600 0.17435 0.21943 Eigenvalues --- 0.26921 0.31155 0.34804 0.34813 0.34813 Eigenvalues --- 0.34813 0.34889 0.35237 0.62169 RFO step: Lambda=-1.38249558D-05 EMin= 3.85656938D-03 Quartic linear search produced a step of -0.09429. Iteration 1 RMS(Cart)= 0.00431755 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ClnCor: largest displacement from symmetrization is 8.44D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45739 0.00008 -0.00042 0.00187 0.00145 3.45884 R2 2.05798 -0.00012 0.00001 -0.00029 -0.00028 2.05769 R3 2.05999 0.00001 0.00004 -0.00005 -0.00001 2.05998 R4 2.06129 0.00009 0.00018 -0.00010 0.00008 2.06137 R5 3.45739 0.00008 -0.00042 0.00187 0.00145 3.45884 R6 2.83690 0.00017 0.00021 -0.00008 0.00014 2.83704 R7 2.05798 -0.00012 0.00001 -0.00029 -0.00028 2.05769 R8 2.06129 0.00009 0.00018 -0.00010 0.00008 2.06137 R9 2.05999 0.00001 0.00004 -0.00005 -0.00001 2.05998 A1 1.85810 -0.00019 -0.00049 -0.00020 -0.00069 1.85741 A2 1.90966 -0.00073 -0.00058 -0.00407 -0.00465 1.90501 A3 1.90913 0.00033 0.00082 0.00093 0.00175 1.91087 A4 1.92075 0.00034 -0.00008 0.00160 0.00152 1.92226 A5 1.92034 0.00002 0.00015 0.00028 0.00043 1.92077 A6 1.94385 0.00021 0.00016 0.00135 0.00150 1.94535 A7 1.69155 -0.00143 -0.00214 -0.00277 -0.00490 1.68665 A8 1.86278 0.00039 0.00073 0.00040 0.00112 1.86390 A9 1.86278 0.00039 0.00073 0.00040 0.00112 1.86390 A10 1.85810 -0.00019 -0.00049 -0.00020 -0.00069 1.85741 A11 1.90913 0.00033 0.00082 0.00093 0.00175 1.91087 A12 1.90966 -0.00073 -0.00058 -0.00407 -0.00465 1.90501 A13 1.92034 0.00002 0.00015 0.00028 0.00043 1.92077 A14 1.92075 0.00034 -0.00008 0.00160 0.00152 1.92226 A15 1.94385 0.00021 0.00016 0.00135 0.00150 1.94535 D1 -3.09049 0.00006 0.00720 -0.00903 -0.00183 -3.09233 D2 -1.17358 0.00005 0.00737 -0.00952 -0.00215 -1.17572 D3 -1.01538 -0.00003 0.00653 -0.00941 -0.00289 -1.01827 D4 0.90153 -0.00005 0.00669 -0.00990 -0.00320 0.89833 D5 1.11835 -0.00003 0.00687 -0.00975 -0.00288 1.11547 D6 3.03527 -0.00005 0.00704 -0.01024 -0.00320 3.03207 D7 3.09049 -0.00006 -0.00720 0.00903 0.00183 3.09233 D8 -1.11835 0.00003 -0.00687 0.00975 0.00288 -1.11547 D9 1.01538 0.00003 -0.00653 0.00941 0.00289 1.01827 D10 1.17358 -0.00005 -0.00737 0.00952 0.00215 1.17572 D11 -3.03527 0.00005 -0.00704 0.01024 0.00320 -3.03207 D12 -0.90153 0.00005 -0.00669 0.00990 0.00320 -0.89833 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.012183 0.001800 NO RMS Displacement 0.004319 0.001200 NO Predicted change in Energy=-9.388150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055689 0.012110 0.076393 2 16 0 -0.148442 -0.023612 1.894964 3 6 0 1.634167 0.012110 2.308699 4 1 0 1.697380 0.046666 3.395196 5 1 0 2.112698 -0.894065 1.934842 6 1 0 2.083357 0.907107 1.877981 7 8 0 -0.713209 1.308845 2.294315 8 1 0 -0.947600 0.046666 -0.345370 9 1 0 0.611503 0.907107 -0.203534 10 1 0 0.567675 -0.894065 -0.250152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.830341 0.000000 3 C 2.734005 1.830341 0.000000 4 H 3.702810 2.379641 1.088883 0.000000 5 H 2.916552 2.423228 1.090832 1.786085 0.000000 6 H 2.856252 2.418150 1.090096 1.786415 1.802309 7 O 2.681773 1.501294 2.681773 2.935298 3.601082 8 H 1.088883 2.379641 3.702810 4.581240 3.930620 9 H 1.090096 2.418150 2.856252 3.856209 3.173399 10 H 1.090832 2.423228 2.916552 3.930620 2.676060 6 7 8 9 10 6 H 0.000000 7 O 2.855785 0.000000 8 H 3.856209 2.935298 0.000000 9 H 2.549325 2.855785 1.786415 0.000000 10 H 3.173399 3.601082 1.786085 1.802309 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.257768 -0.788963 1.367003 2 16 0 0.257768 0.428186 -0.000000 3 6 0 0.257768 -0.788963 -1.367003 4 1 0 0.206331 -0.214548 -2.290620 5 1 0 1.181355 -1.368672 -1.338030 6 1 0 -0.618781 -1.430402 -1.274663 7 8 0 -1.094415 1.080478 -0.000000 8 1 0 0.206331 -0.214548 2.290620 9 1 0 -0.618781 -1.430402 1.274663 10 1 0 1.181355 -1.368672 1.338030 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8732358 6.7327405 4.1060253 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.6099305566 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.64D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000607 Ang= 0.07 deg. 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') 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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=101488630. 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) = -553.286691560 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031708 -0.000098770 -0.000209289 2 16 -0.000155587 0.000131221 0.000110016 3 6 0.000186750 -0.000098770 0.000099658 4 1 0.000018952 -0.000006930 -0.000028371 5 1 0.000003676 0.000019776 -0.000001967 6 1 -0.000141005 0.000036455 -0.000051107 7 8 0.000081594 -0.000032282 -0.000057696 8 1 0.000033066 -0.000006930 -0.000008411 9 1 0.000001183 0.000036455 0.000149976 10 1 0.000003080 0.000019776 -0.000002810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209289 RMS 0.000086520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253295 RMS 0.000079379 Search for a local minimum. Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.15D-05 DEPred=-9.39D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.2993D+00 4.0353D-02 Trust test= 1.22D+00 RLast= 1.35D-02 DXMaxT set to 7.73D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00370 0.00503 0.06718 0.07399 0.07527 Eigenvalues --- 0.07803 0.08206 0.12438 0.13050 0.16000 Eigenvalues --- 0.16000 0.16000 0.16450 0.16854 0.21624 Eigenvalues --- 0.26921 0.31626 0.34780 0.34813 0.34813 Eigenvalues --- 0.34813 0.34906 0.35380 0.62544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.79144816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78549 -0.78549 Iteration 1 RMS(Cart)= 0.00242530 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45884 0.00007 0.00114 -0.00018 0.00096 3.45980 R2 2.05769 -0.00003 -0.00022 0.00011 -0.00011 2.05758 R3 2.05998 -0.00001 -0.00001 -0.00003 -0.00004 2.05994 R4 2.06137 -0.00001 0.00006 -0.00018 -0.00012 2.06126 R5 3.45884 0.00007 0.00114 -0.00018 0.00096 3.45980 R6 2.83704 -0.00007 0.00011 -0.00019 -0.00009 2.83695 R7 2.05769 -0.00003 -0.00022 0.00011 -0.00011 2.05758 R8 2.06137 -0.00001 0.00006 -0.00018 -0.00012 2.06126 R9 2.05998 -0.00001 -0.00001 -0.00003 -0.00004 2.05994 A1 1.85741 0.00007 -0.00054 0.00131 0.00077 1.85818 A2 1.90501 -0.00025 -0.00365 0.00092 -0.00273 1.90228 A3 1.91087 0.00005 0.00137 -0.00087 0.00050 1.91138 A4 1.92226 0.00006 0.00119 -0.00070 0.00049 1.92275 A5 1.92077 -0.00000 0.00034 0.00004 0.00038 1.92114 A6 1.94535 0.00007 0.00118 -0.00061 0.00057 1.94592 A7 1.68665 -0.00016 -0.00385 0.00233 -0.00152 1.68513 A8 1.86390 -0.00001 0.00088 -0.00156 -0.00068 1.86323 A9 1.86390 -0.00001 0.00088 -0.00156 -0.00068 1.86323 A10 1.85741 0.00007 -0.00054 0.00131 0.00077 1.85818 A11 1.91087 0.00005 0.00137 -0.00087 0.00050 1.91138 A12 1.90501 -0.00025 -0.00365 0.00092 -0.00273 1.90228 A13 1.92077 -0.00000 0.00034 0.00004 0.00038 1.92114 A14 1.92226 0.00006 0.00119 -0.00070 0.00049 1.92275 A15 1.94535 0.00007 0.00118 -0.00061 0.00057 1.94592 D1 -3.09233 0.00006 -0.00144 -0.00042 -0.00186 -3.09419 D2 -1.17572 -0.00001 -0.00169 -0.00160 -0.00329 -1.17901 D3 -1.01827 0.00003 -0.00227 -0.00003 -0.00229 -1.02056 D4 0.89833 -0.00004 -0.00252 -0.00121 -0.00372 0.89461 D5 1.11547 -0.00001 -0.00226 -0.00074 -0.00301 1.11246 D6 3.03207 -0.00008 -0.00251 -0.00193 -0.00444 3.02763 D7 3.09233 -0.00006 0.00144 0.00042 0.00186 3.09419 D8 -1.11547 0.00001 0.00226 0.00074 0.00301 -1.11246 D9 1.01827 -0.00003 0.00227 0.00003 0.00229 1.02056 D10 1.17572 0.00001 0.00169 0.00160 0.00329 1.17901 D11 -3.03207 0.00008 0.00251 0.00193 0.00444 -3.02763 D12 -0.89833 0.00004 0.00252 0.00121 0.00372 -0.89461 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005765 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-1.395421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055843 0.011455 0.076952 2 16 0 -0.149759 -0.022807 1.895896 3 6 0 1.633691 0.011455 2.308367 4 1 0 1.698616 0.044804 3.394741 5 1 0 2.112084 -0.893821 1.932343 6 1 0 2.080306 0.907657 1.877528 7 8 0 -0.711544 1.311487 2.293138 8 1 0 -0.946759 0.044804 -0.346384 9 1 0 0.610913 0.907657 -0.200507 10 1 0 0.569825 -0.893821 -0.248740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.830847 0.000000 3 C 2.732913 1.830847 0.000000 4 H 3.702369 2.380672 1.088823 0.000000 5 H 2.913783 2.424031 1.090770 1.786219 0.000000 6 H 2.853717 2.416462 1.090076 1.786655 1.802592 7 O 2.681501 1.501248 2.681501 2.937157 3.600894 8 H 1.088823 2.380672 3.702369 4.581924 3.928121 9 H 1.090076 2.416462 2.853717 3.854013 3.169840 10 H 1.090770 2.424031 2.913783 3.928121 2.671271 6 7 8 9 10 6 H 0.000000 7 O 2.851357 0.000000 8 H 3.854013 2.937157 0.000000 9 H 2.545062 2.851357 1.786655 0.000000 10 H 3.169840 3.600894 1.786219 1.802592 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.258025 -0.789331 1.366457 2 16 0 0.258025 0.429191 -0.000000 3 6 0 0.258025 -0.789331 -1.366457 4 1 0 0.208544 -0.216289 -2.290962 5 1 0 1.180030 -1.371341 -1.335635 6 1 0 -0.620575 -1.427692 -1.272531 7 8 0 -1.095088 1.079446 0.000000 8 1 0 0.208544 -0.216289 2.290962 9 1 0 -0.620575 -1.427692 1.272531 10 1 0 1.180030 -1.371341 1.335635 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8697762 6.7349831 4.1077269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.6092702525 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.64D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000004 Ang= -0.00 deg. 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') 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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=101488630. 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) = -553.286693036 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052016 -0.000051730 0.000011602 2 16 0.000037988 0.000077897 -0.000026862 3 6 -0.000028277 -0.000051730 0.000045173 4 1 0.000011047 0.000012230 -0.000007792 5 1 0.000019396 0.000010006 -0.000005336 6 1 -0.000013257 0.000003628 0.000000846 7 8 0.000007810 -0.000026165 -0.000005522 8 1 0.000011029 0.000012230 -0.000007818 9 1 -0.000005217 0.000003628 0.000012217 10 1 0.000011496 0.000010006 -0.000016508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077897 RMS 0.000027138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086506 RMS 0.000020761 Search for a local minimum. Step number 7 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.48D-06 DEPred=-1.40D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.2993D+00 3.6437D-02 Trust test= 1.06D+00 RLast= 1.21D-02 DXMaxT set to 7.73D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00358 0.00503 0.06559 0.07411 0.07493 Eigenvalues --- 0.07804 0.08502 0.12413 0.12803 0.16000 Eigenvalues --- 0.16000 0.16000 0.16251 0.16834 0.21333 Eigenvalues --- 0.26921 0.31912 0.34765 0.34813 0.34813 Eigenvalues --- 0.34813 0.34895 0.35300 0.62120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.01447863D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19927 -0.20331 0.00404 Iteration 1 RMS(Cart)= 0.00048241 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.01D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45980 -0.00000 0.00018 -0.00017 0.00002 3.45982 R2 2.05758 -0.00001 -0.00002 -0.00001 -0.00003 2.05754 R3 2.05994 -0.00000 -0.00001 0.00000 -0.00000 2.05994 R4 2.06126 0.00000 -0.00002 0.00003 0.00000 2.06126 R5 3.45980 -0.00000 0.00018 -0.00017 0.00002 3.45982 R6 2.83695 -0.00003 -0.00002 -0.00003 -0.00004 2.83690 R7 2.05758 -0.00001 -0.00002 -0.00001 -0.00003 2.05754 R8 2.06126 0.00000 -0.00002 0.00003 0.00000 2.06126 R9 2.05994 -0.00000 -0.00001 0.00000 -0.00000 2.05994 A1 1.85818 0.00002 0.00016 -0.00005 0.00011 1.85828 A2 1.90228 -0.00003 -0.00053 0.00017 -0.00035 1.90193 A3 1.91138 0.00003 0.00009 0.00017 0.00027 1.91164 A4 1.92275 -0.00001 0.00009 -0.00017 -0.00008 1.92267 A5 1.92114 -0.00000 0.00007 0.00003 0.00011 1.92125 A6 1.94592 -0.00001 0.00011 -0.00015 -0.00004 1.94588 A7 1.68513 0.00009 -0.00028 0.00053 0.00025 1.68538 A8 1.86323 -0.00001 -0.00014 0.00012 -0.00001 1.86321 A9 1.86323 -0.00001 -0.00014 0.00012 -0.00001 1.86321 A10 1.85818 0.00002 0.00016 -0.00005 0.00011 1.85828 A11 1.91138 0.00003 0.00009 0.00017 0.00027 1.91164 A12 1.90228 -0.00003 -0.00053 0.00017 -0.00035 1.90193 A13 1.92114 -0.00000 0.00007 0.00003 0.00011 1.92125 A14 1.92275 -0.00001 0.00009 -0.00017 -0.00008 1.92267 A15 1.94592 -0.00001 0.00011 -0.00015 -0.00004 1.94588 D1 -3.09419 0.00000 -0.00036 -0.00020 -0.00056 -3.09475 D2 -1.17901 0.00002 -0.00065 0.00016 -0.00049 -1.17950 D3 -1.02056 -0.00001 -0.00045 -0.00034 -0.00078 -1.02135 D4 0.89461 0.00000 -0.00073 0.00002 -0.00071 0.89390 D5 1.11246 -0.00002 -0.00059 -0.00030 -0.00089 1.11157 D6 3.02763 -0.00000 -0.00087 0.00005 -0.00082 3.02681 D7 3.09419 -0.00000 0.00036 0.00020 0.00056 3.09475 D8 -1.11246 0.00002 0.00059 0.00030 0.00089 -1.11157 D9 1.02056 0.00001 0.00045 0.00034 0.00078 1.02135 D10 1.17901 -0.00002 0.00065 -0.00016 0.00049 1.17950 D11 -3.02763 0.00000 0.00087 -0.00005 0.00082 -3.02681 D12 -0.89461 -0.00000 0.00073 -0.00002 0.00071 -0.89390 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-5.072475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8308 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0908 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,8) 106.4657 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9926 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5138 -DE/DX = 0.0 ! ! A4 A(8,1,9) 110.1657 -DE/DX = 0.0 ! ! A5 A(8,1,10) 110.0735 -DE/DX = 0.0 ! ! A6 A(9,1,10) 111.4932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.5508 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 106.7549 -DE/DX = 0.0 ! ! A9 A(3,2,7) 106.7549 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.4657 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.5138 -DE/DX = 0.0 ! ! A12 A(2,3,6) 108.9926 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.0735 -DE/DX = 0.0 ! ! A14 A(4,3,6) 110.1657 -DE/DX = 0.0 ! ! A15 A(5,3,6) 111.4932 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.2838 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -67.5525 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.474 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 51.2573 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.7393 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 173.4706 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.2838 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -63.7393 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.474 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 67.5525 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -173.4706 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -51.2573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055843 0.011455 0.076952 2 16 0 -0.149759 -0.022807 1.895896 3 6 0 1.633691 0.011455 2.308367 4 1 0 1.698616 0.044804 3.394741 5 1 0 2.112084 -0.893821 1.932343 6 1 0 2.080306 0.907657 1.877528 7 8 0 -0.711544 1.311487 2.293138 8 1 0 -0.946759 0.044804 -0.346384 9 1 0 0.610913 0.907657 -0.200507 10 1 0 0.569825 -0.893821 -0.248740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.830847 0.000000 3 C 2.732913 1.830847 0.000000 4 H 3.702369 2.380672 1.088823 0.000000 5 H 2.913783 2.424031 1.090770 1.786219 0.000000 6 H 2.853717 2.416462 1.090076 1.786655 1.802592 7 O 2.681501 1.501248 2.681501 2.937157 3.600894 8 H 1.088823 2.380672 3.702369 4.581924 3.928121 9 H 1.090076 2.416462 2.853717 3.854013 3.169840 10 H 1.090770 2.424031 2.913783 3.928121 2.671271 6 7 8 9 10 6 H 0.000000 7 O 2.851357 0.000000 8 H 3.854013 2.937157 0.000000 9 H 2.545062 2.851357 1.786655 0.000000 10 H 3.169840 3.600894 1.786219 1.802592 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.258025 -0.789331 1.366457 2 16 0 0.258025 0.429191 -0.000000 3 6 0 0.258025 -0.789331 -1.366457 4 1 0 0.208544 -0.216289 -2.290962 5 1 0 1.180030 -1.371341 -1.335635 6 1 0 -0.620575 -1.427692 -1.272531 7 8 0 -1.095088 1.079446 -0.000000 8 1 0 0.208544 -0.216289 2.290962 9 1 0 -0.620575 -1.427692 1.272531 10 1 0 1.180030 -1.371341 1.335635 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8697762 6.7349831 4.1077269 ********************************************************************** 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') 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') (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 -- -88.95155 -19.08600 -10.20346 -10.20345 -8.02595 Alpha occ. eigenvalues -- -5.98864 -5.98802 -5.98208 -1.01628 -0.79707 Alpha occ. eigenvalues -- -0.72888 -0.61108 -0.47555 -0.46597 -0.46484 Alpha occ. eigenvalues -- -0.43439 -0.41126 -0.40047 -0.36400 -0.27887 Alpha occ. eigenvalues -- -0.23911 Alpha virt. eigenvalues -- -0.00443 0.00194 0.01497 0.02477 0.04023 Alpha virt. eigenvalues -- 0.04171 0.05048 0.05911 0.07029 0.07527 Alpha virt. eigenvalues -- 0.08868 0.10507 0.10847 0.12970 0.13221 Alpha virt. eigenvalues -- 0.14401 0.14827 0.15741 0.19272 0.21169 Alpha virt. eigenvalues -- 0.24956 0.25660 0.27282 0.27955 0.29942 Alpha virt. eigenvalues -- 0.29949 0.31404 0.32911 0.36155 0.36169 Alpha virt. eigenvalues -- 0.43097 0.43431 0.44099 0.46404 0.47074 Alpha virt. eigenvalues -- 0.48751 0.48948 0.56089 0.58714 0.60079 Alpha virt. eigenvalues -- 0.60584 0.66871 0.69019 0.71708 0.75159 Alpha virt. eigenvalues -- 0.75591 0.77639 0.80094 0.84264 0.86010 Alpha virt. eigenvalues -- 0.87119 0.89998 0.96879 0.97975 1.10294 Alpha virt. eigenvalues -- 1.10732 1.11655 1.14328 1.16950 1.22380 Alpha virt. eigenvalues -- 1.24098 1.41647 1.42172 1.52574 1.53741 Alpha virt. eigenvalues -- 1.54744 1.64872 1.66086 1.66485 1.72382 Alpha virt. eigenvalues -- 1.73461 1.77799 1.82899 1.87755 1.89558 Alpha virt. eigenvalues -- 1.92467 1.94444 2.03988 2.12134 2.15494 Alpha virt. eigenvalues -- 2.16091 2.18143 2.19563 2.21532 2.23224 Alpha virt. eigenvalues -- 2.25011 2.29352 2.33747 2.41854 2.49492 Alpha virt. eigenvalues -- 2.51566 2.54637 2.59405 2.64839 2.67246 Alpha virt. eigenvalues -- 2.70401 2.72792 2.86896 2.93633 3.08099 Alpha virt. eigenvalues -- 3.08498 3.15803 3.18409 3.27836 3.30525 Alpha virt. eigenvalues -- 3.35115 3.36754 3.37097 3.46742 3.67586 Alpha virt. eigenvalues -- 3.76489 4.14237 4.14954 4.17120 4.19505 Alpha virt. eigenvalues -- 5.05676 5.06574 5.19559 6.77692 6.80268 Alpha virt. eigenvalues -- 6.94522 6.96150 7.27322 8.13271 17.42956 Alpha virt. eigenvalues -- 17.54830 17.55889 23.91607 23.91616 49.93479 Alpha virt. eigenvalues -- 189.27453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.504036 -0.165034 0.036525 0.018396 -0.000100 -0.021723 2 S -0.165034 15.584243 -0.165034 -0.050114 -0.005799 -0.001164 3 C 0.036525 -0.165034 5.504036 0.399271 0.367721 0.391849 4 H 0.018396 -0.050114 0.399271 0.510797 -0.017898 -0.022201 5 H -0.000100 -0.005799 0.367721 -0.017898 0.542563 -0.028780 6 H -0.021723 -0.001164 0.391849 -0.022201 -0.028780 0.520121 7 O -0.113949 0.306270 -0.113949 0.002519 0.005134 0.005941 8 H 0.399271 -0.050114 0.018396 -0.000221 -0.000219 -0.000300 9 H 0.391849 -0.001164 -0.021723 -0.000300 -0.000068 0.007232 10 H 0.367721 -0.005799 -0.000100 -0.000219 -0.000837 -0.000068 7 8 9 10 1 C -0.113949 0.399271 0.391849 0.367721 2 S 0.306270 -0.050114 -0.001164 -0.005799 3 C -0.113949 0.018396 -0.021723 -0.000100 4 H 0.002519 -0.000221 -0.000300 -0.000219 5 H 0.005134 -0.000219 -0.000068 -0.000837 6 H 0.005941 -0.000300 0.007232 -0.000068 7 O 8.508849 0.002519 0.005941 0.005134 8 H 0.002519 0.510797 -0.022201 -0.017898 9 H 0.005941 -0.022201 0.520121 -0.028780 10 H 0.005134 -0.017898 -0.028780 0.542563 Mulliken charges: 1 1 C -0.416993 2 S 0.553708 3 C -0.416993 4 H 0.159969 5 H 0.138283 6 H 0.149091 7 O -0.614410 8 H 0.159969 9 H 0.149091 10 H 0.138283 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030351 2 S 0.553708 3 C 0.030351 7 O -0.614410 Electronic spatial extent (au): = 368.4901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5951 Y= -3.2518 Z= -0.0000 Tot= 4.1603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9866 YY= -34.5804 ZZ= -28.8639 XY= 2.2998 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8430 YY= -1.4368 ZZ= 4.2797 XY= 2.2998 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1043 YYY= -1.2808 ZZZ= 0.0000 XYY= 2.5673 XXY= -5.4625 XXZ= 0.0000 XZZ= 0.3714 YZZ= 1.7614 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.3022 YYYY= -172.7755 ZZZZ= -214.5526 XXXY= 26.3652 XXXZ= 0.0000 YYYX= 30.4007 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -46.2244 XXZZ= -56.6141 YYZZ= -66.7538 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 9.2534 N-N= 1.826092702525D+02 E-N=-1.674257872695D+03 KE= 5.520570439475D+02 Symmetry A' KE= 4.703658752122D+02 Symmetry A" KE= 8.169116873527D+01 B after Tr= 0.070135 0.068255 -0.049593 Rot= 0.999976 -0.004035 -0.000000 -0.005706 Ang= -0.80 deg. Final structure in terms of initial Z-matrix: C S,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.83084675 B2=1.83084675 B3=1.08882316 B4=1.09076963 B5=1.09007559 B6=1.5012481 B7=1.08882316 B8=1.09007559 B9=1.09076963 A1=96.5507646 A2=106.46571066 A3=109.51376265 A4=108.99256871 A5=106.75493176 A6=106.46571066 A7=108.99256871 A8=109.51376265 D1=177.28383672 D2=-63.73927392 D3=58.47404943 D4=109.73132014 D5=-177.28383672 D6=-58.47404943 D7=63.73927392 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\03-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6OS DMSO Cs\\0,1\C,0.055 8427292,0.011454788,0.0769524331\S,-0.1497588751,-0.0228069789,1.89589 55161\C,1.6336909778,0.011454788,2.3083668257\H,1.6986162178,0.0448040 962,3.3947407972\H,2.1120842433,-0.89382121,1.9323433629\H,2.080305672 7,0.9076566267,1.8775276835\O,-0.711544361,1.311487391,2.2931378428\H, -0.9467587271,0.0448040962,-0.3463843274\H,0.6109133328,0.9076566267,- 0.200506892\H,0.5698254715,-0.89382121,-0.2487399088\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-553.286693\RMSD=9.603e-09\RMSF=2.714e-05\Dipol e=1.0676031,-0.9846116,-0.7549094\Quadrupole=0.2838604,-2.0167268,1.73 28664,1.4178814,2.0492039,-1.0025935\PG=CS [SG(O1S1),X(C2H6)]\\@ The archive entry for this job was punched. THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 6 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:10:15 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" -------------- C2H6OS DMSO Cs -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0558427292,0.011454788,0.0769524331 S,0,-0.1497588751,-0.0228069789,1.8958955161 C,0,1.6336909778,0.011454788,2.3083668257 H,0,1.6986162178,0.0448040962,3.3947407972 H,0,2.1120842433,-0.89382121,1.9323433629 H,0,2.0803056727,0.9076566267,1.8775276835 O,0,-0.711544361,1.311487391,2.2931378428 H,0,-0.9467587271,0.0448040962,-0.3463843274 H,0,0.6109133328,0.9076566267,-0.200506892 H,0,0.5698254715,-0.89382121,-0.2487399088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8308 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8308 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5012 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0901 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 106.4657 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.9926 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.5138 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 110.1657 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 110.0735 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 111.4932 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 96.5508 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 106.7549 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 106.7549 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.4657 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.5138 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 108.9926 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 110.0735 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 110.1657 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 111.4932 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -177.2838 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -67.5525 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -58.474 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 51.2573 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 63.7393 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) 173.4706 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.2838 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -63.7393 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.474 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 67.5525 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) -173.4706 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -51.2573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055843 0.011455 0.076952 2 16 0 -0.149759 -0.022807 1.895896 3 6 0 1.633691 0.011455 2.308367 4 1 0 1.698616 0.044804 3.394741 5 1 0 2.112084 -0.893821 1.932343 6 1 0 2.080306 0.907657 1.877528 7 8 0 -0.711544 1.311487 2.293138 8 1 0 -0.946759 0.044804 -0.346384 9 1 0 0.610913 0.907657 -0.200507 10 1 0 0.569825 -0.893821 -0.248740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.830847 0.000000 3 C 2.732913 1.830847 0.000000 4 H 3.702369 2.380672 1.088823 0.000000 5 H 2.913783 2.424031 1.090770 1.786219 0.000000 6 H 2.853717 2.416462 1.090076 1.786655 1.802592 7 O 2.681501 1.501248 2.681501 2.937157 3.600894 8 H 1.088823 2.380672 3.702369 4.581924 3.928121 9 H 1.090076 2.416462 2.853717 3.854013 3.169840 10 H 1.090770 2.424031 2.913783 3.928121 2.671271 6 7 8 9 10 6 H 0.000000 7 O 2.851357 0.000000 8 H 3.854013 2.937157 0.000000 9 H 2.545062 2.851357 1.786655 0.000000 10 H 3.169840 3.600894 1.786219 1.802592 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 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 0.258025 -0.789331 1.366457 2 16 0 0.258025 0.429191 0.000000 3 6 0 0.258025 -0.789331 -1.366457 4 1 0 0.208544 -0.216289 -2.290962 5 1 0 1.180030 -1.371341 -1.335635 6 1 0 -0.620575 -1.427692 -1.272531 7 8 0 -1.095088 1.079446 0.000000 8 1 0 0.208544 -0.216289 2.290962 9 1 0 -0.620575 -1.427692 1.272531 10 1 0 1.180030 -1.371341 1.335635 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8697762 6.7349831 4.1077269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.6092702525 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.64D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395882/Gau-1042784.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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') 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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=101488630. 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) = -553.286693036 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23637609D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=101493184. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.31D-14 4.76D-09 XBig12= 4.39D+01 2.89D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.31D-14 4.76D-09 XBig12= 1.33D+01 8.50D-01. 21 vectors produced by pass 2 Test12= 1.31D-14 4.76D-09 XBig12= 2.11D-01 1.31D-01. 21 vectors produced by pass 3 Test12= 1.31D-14 4.76D-09 XBig12= 2.33D-03 8.66D-03. 21 vectors produced by pass 4 Test12= 1.31D-14 4.76D-09 XBig12= 1.33D-05 6.94D-04. 20 vectors produced by pass 5 Test12= 1.31D-14 4.76D-09 XBig12= 2.39D-08 3.11D-05. 8 vectors produced by pass 6 Test12= 1.31D-14 4.76D-09 XBig12= 3.39D-11 1.31D-06. 3 vectors produced by pass 7 Test12= 1.31D-14 4.76D-09 XBig12= 5.81D-14 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 136 with 21 vectors. Isotropic polarizability for W= 0.000000 52.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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') 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') (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 -- -88.95155 -19.08600 -10.20346 -10.20345 -8.02595 Alpha occ. eigenvalues -- -5.98864 -5.98802 -5.98208 -1.01628 -0.79707 Alpha occ. eigenvalues -- -0.72888 -0.61108 -0.47555 -0.46597 -0.46484 Alpha occ. eigenvalues -- -0.43439 -0.41126 -0.40047 -0.36400 -0.27887 Alpha occ. eigenvalues -- -0.23911 Alpha virt. eigenvalues -- -0.00443 0.00194 0.01497 0.02477 0.04023 Alpha virt. eigenvalues -- 0.04171 0.05048 0.05911 0.07029 0.07527 Alpha virt. eigenvalues -- 0.08868 0.10507 0.10847 0.12970 0.13221 Alpha virt. eigenvalues -- 0.14401 0.14827 0.15741 0.19272 0.21169 Alpha virt. eigenvalues -- 0.24956 0.25660 0.27282 0.27955 0.29942 Alpha virt. eigenvalues -- 0.29949 0.31404 0.32910 0.36155 0.36169 Alpha virt. eigenvalues -- 0.43097 0.43431 0.44099 0.46404 0.47074 Alpha virt. eigenvalues -- 0.48751 0.48948 0.56089 0.58714 0.60079 Alpha virt. eigenvalues -- 0.60584 0.66871 0.69019 0.71708 0.75159 Alpha virt. eigenvalues -- 0.75591 0.77639 0.80094 0.84264 0.86010 Alpha virt. eigenvalues -- 0.87119 0.89998 0.96879 0.97975 1.10294 Alpha virt. eigenvalues -- 1.10732 1.11655 1.14328 1.16950 1.22380 Alpha virt. eigenvalues -- 1.24098 1.41647 1.42172 1.52574 1.53741 Alpha virt. eigenvalues -- 1.54744 1.64872 1.66086 1.66485 1.72382 Alpha virt. eigenvalues -- 1.73461 1.77799 1.82899 1.87755 1.89558 Alpha virt. eigenvalues -- 1.92467 1.94444 2.03988 2.12134 2.15494 Alpha virt. eigenvalues -- 2.16091 2.18143 2.19563 2.21532 2.23224 Alpha virt. eigenvalues -- 2.25011 2.29352 2.33747 2.41854 2.49492 Alpha virt. eigenvalues -- 2.51566 2.54637 2.59405 2.64839 2.67246 Alpha virt. eigenvalues -- 2.70401 2.72792 2.86896 2.93633 3.08099 Alpha virt. eigenvalues -- 3.08498 3.15803 3.18409 3.27836 3.30525 Alpha virt. eigenvalues -- 3.35115 3.36754 3.37097 3.46742 3.67586 Alpha virt. eigenvalues -- 3.76489 4.14237 4.14954 4.17120 4.19505 Alpha virt. eigenvalues -- 5.05676 5.06574 5.19559 6.77692 6.80268 Alpha virt. eigenvalues -- 6.94522 6.96150 7.27322 8.13271 17.42956 Alpha virt. eigenvalues -- 17.54829 17.55889 23.91607 23.91616 49.93479 Alpha virt. eigenvalues -- 189.27453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.504036 -0.165033 0.036525 0.018396 -0.000100 -0.021722 2 S -0.165033 15.584244 -0.165033 -0.050114 -0.005799 -0.001164 3 C 0.036525 -0.165033 5.504036 0.399271 0.367721 0.391849 4 H 0.018396 -0.050114 0.399271 0.510797 -0.017898 -0.022201 5 H -0.000100 -0.005799 0.367721 -0.017898 0.542563 -0.028780 6 H -0.021722 -0.001164 0.391849 -0.022201 -0.028780 0.520121 7 O -0.113949 0.306270 -0.113949 0.002519 0.005134 0.005941 8 H 0.399271 -0.050114 0.018396 -0.000221 -0.000219 -0.000300 9 H 0.391849 -0.001164 -0.021722 -0.000300 -0.000068 0.007232 10 H 0.367721 -0.005799 -0.000100 -0.000219 -0.000837 -0.000068 7 8 9 10 1 C -0.113949 0.399271 0.391849 0.367721 2 S 0.306270 -0.050114 -0.001164 -0.005799 3 C -0.113949 0.018396 -0.021722 -0.000100 4 H 0.002519 -0.000221 -0.000300 -0.000219 5 H 0.005134 -0.000219 -0.000068 -0.000837 6 H 0.005941 -0.000300 0.007232 -0.000068 7 O 8.508849 0.002519 0.005941 0.005134 8 H 0.002519 0.510797 -0.022201 -0.017898 9 H 0.005941 -0.022201 0.520121 -0.028780 10 H 0.005134 -0.017898 -0.028780 0.542563 Mulliken charges: 1 1 C -0.416993 2 S 0.553707 3 C -0.416993 4 H 0.159970 5 H 0.138283 6 H 0.149092 7 O -0.614410 8 H 0.159970 9 H 0.149092 10 H 0.138283 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030351 2 S 0.553707 3 C 0.030351 7 O -0.614410 APT charges: 1 1 C -0.103760 2 S 0.868761 3 C -0.103760 4 H 0.028502 5 H 0.006562 6 H 0.002321 7 O -0.736010 8 H 0.028502 9 H 0.002321 10 H 0.006562 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066375 2 S 0.868761 3 C -0.066375 7 O -0.736010 Electronic spatial extent (au): = 368.4901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5951 Y= -3.2518 Z= -0.0000 Tot= 4.1603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9866 YY= -34.5804 ZZ= -28.8639 XY= 2.2998 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8430 YY= -1.4368 ZZ= 4.2797 XY= 2.2998 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1043 YYY= -1.2808 ZZZ= 0.0000 XYY= 2.5673 XXY= -5.4625 XXZ= -0.0000 XZZ= 0.3714 YZZ= 1.7614 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.3021 YYYY= -172.7755 ZZZZ= -214.5525 XXXY= 26.3652 XXXZ= 0.0000 YYYX= 30.4007 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -46.2244 XXZZ= -56.6141 YYZZ= -66.7538 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 9.2534 N-N= 1.826092702525D+02 E-N=-1.674257890091D+03 KE= 5.520570498158D+02 Symmetry A' KE= 4.703658793172D+02 Symmetry A" KE= 8.169117049857D+01 Exact polarizability: 47.529 -5.357 52.065 0.000 -0.000 56.710 Approx polarizability: 74.027 -11.205 77.646 0.000 -0.000 76.463 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0031 -0.0023 0.0037 3.3680 7.0042 10.6812 Low frequencies --- 179.6324 222.9112 279.8570 Diagonal vibrational polarizability: 2.7103255 4.2889797 3.7415946 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 179.6323 222.9112 279.8570 Red. masses -- 1.0286 1.0609 2.5746 Frc consts -- 0.0196 0.0311 0.1188 IR Inten -- 0.0015 0.3375 0.2963 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.02 0.01 0.00 -0.05 0.13 0.17 2 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.05 -0.08 -0.00 3 6 -0.03 0.00 -0.00 0.02 0.01 -0.00 -0.05 0.13 -0.17 4 1 0.36 -0.01 -0.03 0.43 0.01 -0.03 -0.11 0.38 -0.02 5 1 -0.23 -0.30 0.22 -0.16 -0.27 0.24 -0.08 0.08 -0.41 6 1 -0.26 0.29 -0.17 -0.20 0.28 -0.21 -0.09 0.17 -0.26 7 8 0.00 -0.00 0.00 -0.03 -0.04 -0.00 0.02 -0.12 0.00 8 1 -0.36 0.01 -0.03 0.43 0.01 0.03 -0.11 0.38 0.02 9 1 0.26 -0.29 -0.17 -0.20 0.28 0.21 -0.09 0.17 0.26 10 1 0.23 0.30 0.22 -0.16 -0.27 -0.24 -0.08 0.08 0.41 4 5 6 A" A' A' Frequencies -- 309.7126 363.7281 622.7625 Red. masses -- 4.1414 3.2045 4.7193 Frc consts -- 0.2341 0.2498 1.0784 IR Inten -- 7.6213 6.6487 8.9268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.12 -0.07 0.10 -0.02 0.11 0.01 -0.20 0.27 2 16 0.00 0.00 -0.12 -0.13 -0.11 -0.00 0.03 0.19 -0.00 3 6 0.14 -0.12 -0.07 0.10 -0.02 -0.11 0.01 -0.20 -0.27 4 1 0.30 -0.26 -0.17 0.28 0.10 -0.05 -0.07 -0.28 -0.32 5 1 0.20 -0.01 0.22 0.20 0.15 0.06 -0.04 -0.29 -0.28 6 1 0.20 -0.22 -0.17 0.19 -0.20 -0.45 -0.04 -0.10 -0.06 7 8 -0.00 -0.00 0.35 0.03 0.23 0.00 -0.07 0.02 0.00 8 1 -0.30 0.26 -0.17 0.28 0.10 0.05 -0.07 -0.28 0.32 9 1 -0.20 0.22 -0.17 0.19 -0.20 0.45 -0.04 -0.10 0.06 10 1 -0.20 0.01 0.22 0.20 0.15 -0.06 -0.04 -0.29 0.28 7 8 9 A" A" A" Frequencies -- 651.6492 891.1641 925.5221 Red. masses -- 4.2365 1.1850 1.3749 Frc consts -- 1.0600 0.5545 0.6939 IR Inten -- 17.8714 2.1632 7.7150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 -0.20 -0.02 -0.06 -0.06 0.10 0.00 -0.04 2 16 0.00 0.00 0.21 0.00 -0.00 0.03 -0.00 0.00 0.05 3 6 0.03 -0.21 -0.20 0.02 0.06 -0.06 -0.10 -0.00 -0.04 4 1 -0.08 -0.02 -0.08 -0.09 -0.39 -0.32 0.17 -0.11 -0.12 5 1 -0.06 -0.36 -0.46 -0.05 -0.05 0.19 0.08 0.30 0.38 6 1 -0.07 -0.07 -0.15 0.02 0.12 0.42 0.11 -0.32 -0.27 7 8 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.04 8 1 0.08 0.02 -0.08 0.09 0.39 -0.32 -0.17 0.11 -0.12 9 1 0.07 0.07 -0.15 -0.02 -0.12 0.42 -0.11 0.32 -0.27 10 1 0.06 0.36 -0.46 0.05 0.05 0.19 -0.08 -0.30 0.38 10 11 12 A' A' A' Frequencies -- 950.9790 1022.1976 1072.8546 Red. masses -- 1.5530 1.3683 7.9026 Frc consts -- 0.8275 0.8423 5.3592 IR Inten -- 13.3673 17.2126 145.4903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.03 0.03 0.08 0.07 0.09 -0.00 -0.02 2 16 0.01 0.04 -0.00 -0.02 -0.05 0.00 -0.28 0.10 0.00 3 6 -0.10 0.02 -0.03 0.03 0.08 -0.07 0.09 -0.00 0.02 4 1 0.17 -0.14 -0.14 -0.08 -0.36 -0.33 -0.18 0.04 0.05 5 1 0.08 0.33 0.40 -0.06 -0.04 0.21 -0.10 -0.30 -0.33 6 1 0.10 -0.29 -0.21 0.03 0.14 0.42 -0.09 0.23 0.13 7 8 0.09 -0.09 0.00 0.00 0.01 -0.00 0.48 -0.20 0.00 8 1 0.17 -0.14 0.14 -0.08 -0.36 0.33 -0.18 0.04 -0.05 9 1 0.10 -0.29 0.21 0.03 0.14 -0.42 -0.09 0.23 -0.13 10 1 0.08 0.33 -0.40 -0.06 -0.04 -0.21 -0.10 -0.30 0.33 13 14 15 A" A' A" Frequencies -- 1312.3027 1333.4862 1441.8337 Red. masses -- 1.1915 1.1883 1.0541 Frc consts -- 1.2089 1.2449 1.2911 IR Inten -- 0.8962 8.5520 9.3719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.07 0.00 -0.07 0.06 0.01 0.03 0.03 2 16 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.06 -0.07 0.00 -0.07 -0.06 -0.01 -0.03 0.03 4 1 -0.02 0.35 0.20 -0.02 0.35 0.21 0.14 -0.23 -0.11 5 1 0.15 0.21 0.33 0.16 0.22 0.31 0.25 0.37 -0.25 6 1 -0.13 0.20 0.31 -0.15 0.22 0.30 -0.25 0.29 -0.06 7 8 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.02 -0.35 0.20 -0.02 0.35 -0.21 -0.14 0.23 -0.11 9 1 0.13 -0.20 0.31 -0.15 0.22 -0.30 0.25 -0.29 -0.06 10 1 -0.15 -0.21 0.33 0.16 0.22 -0.31 -0.25 -0.37 -0.25 16 17 18 A' A" A' Frequencies -- 1455.4266 1457.9323 1475.9707 Red. masses -- 1.0466 1.0536 1.0511 Frc consts -- 1.3063 1.3194 1.3491 IR Inten -- 4.7637 0.0273 20.1732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.04 -0.01 -0.01 -0.04 0.00 0.01 2 16 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.01 -0.03 0.03 -0.04 0.01 -0.01 -0.04 0.00 -0.01 4 1 0.12 -0.25 -0.13 0.50 0.09 0.02 0.50 0.09 0.02 5 1 0.24 0.35 -0.25 -0.03 -0.01 -0.25 -0.02 0.01 -0.26 6 1 -0.25 0.30 -0.07 0.14 -0.17 0.36 0.12 -0.15 0.36 7 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.12 -0.25 0.13 -0.50 -0.09 0.02 0.50 0.09 -0.02 9 1 -0.25 0.30 0.07 -0.14 0.17 0.36 0.12 -0.15 -0.36 10 1 0.24 0.35 0.25 0.03 0.01 -0.25 -0.02 0.01 0.26 19 20 21 A" A' A" Frequencies -- 3035.6460 3038.1150 3130.7708 Red. masses -- 1.0286 1.0283 1.1068 Frc consts -- 5.5845 5.5920 6.3916 IR Inten -- 4.9847 8.0473 0.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.07 -0.01 -0.01 2 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.02 0.02 0.00 0.02 0.02 -0.07 0.01 -0.01 4 1 -0.02 0.19 -0.28 -0.02 0.19 -0.29 -0.01 -0.06 0.09 5 1 0.38 -0.24 0.02 0.36 -0.22 0.02 0.44 -0.28 0.02 6 1 -0.35 -0.25 0.05 -0.36 -0.25 0.05 0.37 0.27 -0.05 7 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.02 -0.19 -0.28 -0.02 0.19 0.29 0.01 0.06 0.09 9 1 0.35 0.25 0.05 -0.36 -0.25 -0.05 -0.37 -0.27 -0.05 10 1 -0.38 0.24 0.02 0.36 -0.22 -0.02 -0.44 0.28 0.02 22 23 24 A' A" A' Frequencies -- 3135.3262 3141.7329 3142.3691 Red. masses -- 1.1065 1.1052 1.1055 Frc consts -- 6.4084 6.4270 6.4316 IR Inten -- 10.4385 1.1636 3.2901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.01 -0.05 -0.05 0.01 0.05 0.05 2 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.07 0.00 -0.00 0.01 0.05 -0.05 0.01 0.05 -0.05 4 1 -0.01 -0.04 0.06 0.03 -0.32 0.52 0.03 -0.32 0.52 5 1 0.45 -0.29 0.02 0.13 -0.07 -0.00 0.16 -0.09 -0.00 6 1 0.36 0.27 -0.05 -0.26 -0.18 0.02 -0.25 -0.17 0.02 7 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.01 -0.04 -0.06 -0.03 0.32 0.52 0.03 -0.32 -0.52 9 1 0.36 0.27 0.05 0.26 0.18 0.02 -0.25 -0.17 -0.02 10 1 0.45 -0.29 -0.02 -0.13 0.07 -0.00 0.16 -0.09 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 262.707425 267.965217 439.352772 X -0.000000 -0.535499 0.844536 Y 0.000000 0.844536 0.535499 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32970 0.32323 0.19714 Rotational constants (GHZ): 6.86978 6.73498 4.10773 Zero-point vibrational energy 206917.4 (Joules/Mol) 49.45444 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 258.45 320.72 402.65 445.61 523.32 (Kelvin) 896.02 937.58 1282.19 1331.62 1368.25 1470.71 1543.60 1888.11 1918.59 2074.48 2094.03 2097.64 2123.59 4367.62 4371.17 4504.48 4511.04 4520.25 4521.17 Zero-point correction= 0.078811 (Hartree/Particle) Thermal correction to Energy= 0.084499 Thermal correction to Enthalpy= 0.085443 Thermal correction to Gibbs Free Energy= 0.050466 Sum of electronic and zero-point Energies= -553.207882 Sum of electronic and thermal Energies= -553.202194 Sum of electronic and thermal Enthalpies= -553.201250 Sum of electronic and thermal Free Energies= -553.236228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.024 19.149 73.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 24.940 Vibrational 51.246 13.188 9.699 Vibration 1 0.629 1.867 2.332 Vibration 2 0.649 1.806 1.935 Vibration 3 0.680 1.711 1.535 Vibration 4 0.699 1.655 1.364 Vibration 5 0.737 1.547 1.106 Q Log10(Q) Ln(Q) Total Bot 0.613040D-23 -23.212511 -53.448782 Total V=0 0.109105D+14 13.037845 30.020748 Vib (Bot) 0.359542D-35 -35.444251 -81.613404 Vib (Bot) 1 0.111826D+01 0.048543 0.111775 Vib (Bot) 2 0.886275D+00 -0.052431 -0.120727 Vib (Bot) 3 0.687051D+00 -0.163011 -0.375346 Vib (Bot) 4 0.610644D+00 -0.214212 -0.493241 Vib (Bot) 5 0.502666D+00 -0.298720 -0.687829 Vib (V=0) 0.639890D+01 0.806106 1.856127 Vib (V=0) 1 0.172495D+01 0.236777 0.545200 Vib (V=0) 2 0.151759D+01 0.181154 0.417122 Vib (V=0) 3 0.134973D+01 0.130247 0.299904 Vib (V=0) 4 0.128923D+01 0.110331 0.254046 Vib (V=0) 5 0.120899D+01 0.082424 0.189789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.629546D+05 4.799028 11.050170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052027 -0.000051751 0.000011562 2 16 0.000037974 0.000077839 -0.000026852 3 6 -0.000028244 -0.000051751 0.000045198 4 1 0.000011042 0.000012230 -0.000007773 5 1 0.000019413 0.000009976 -0.000005348 6 1 -0.000013250 0.000003656 0.000000829 7 8 0.000007768 -0.000026059 -0.000005493 8 1 0.000011009 0.000012230 -0.000007820 9 1 -0.000005198 0.000003656 0.000012216 10 1 0.000011513 0.000009976 -0.000016520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077839 RMS 0.000027130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086512 RMS 0.000020759 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00231 0.00343 0.04903 0.05031 0.05302 Eigenvalues --- 0.05436 0.07773 0.08686 0.10576 0.10746 Eigenvalues --- 0.12246 0.12536 0.15296 0.15569 0.17013 Eigenvalues --- 0.18330 0.29880 0.33871 0.33968 0.34023 Eigenvalues --- 0.34340 0.34685 0.34701 0.46688 Angle between quadratic step and forces= 69.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054752 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.68D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45980 -0.00000 0.00000 -0.00008 -0.00008 3.45972 R2 2.05758 -0.00001 0.00000 -0.00003 -0.00003 2.05755 R3 2.05994 -0.00000 0.00000 0.00002 0.00002 2.05996 R4 2.06126 0.00000 0.00000 -0.00001 -0.00001 2.06125 R5 3.45980 -0.00000 0.00000 -0.00008 -0.00008 3.45972 R6 2.83695 -0.00003 0.00000 -0.00004 -0.00004 2.83691 R7 2.05758 -0.00001 0.00000 -0.00003 -0.00003 2.05755 R8 2.06126 0.00000 0.00000 -0.00001 -0.00001 2.06125 R9 2.05994 -0.00000 0.00000 0.00002 0.00002 2.05996 A1 1.85818 0.00002 0.00000 0.00010 0.00010 1.85828 A2 1.90228 -0.00003 0.00000 -0.00038 -0.00038 1.90190 A3 1.91138 0.00003 0.00000 0.00041 0.00041 1.91179 A4 1.92275 -0.00001 0.00000 -0.00017 -0.00017 1.92259 A5 1.92114 -0.00000 0.00000 0.00014 0.00014 1.92128 A6 1.94592 -0.00001 0.00000 -0.00010 -0.00010 1.94583 A7 1.68513 0.00009 0.00000 0.00032 0.00032 1.68544 A8 1.86323 -0.00001 0.00000 -0.00012 -0.00012 1.86311 A9 1.86323 -0.00001 0.00000 -0.00012 -0.00012 1.86311 A10 1.85818 0.00002 0.00000 0.00010 0.00010 1.85828 A11 1.91138 0.00003 0.00000 0.00041 0.00041 1.91179 A12 1.90228 -0.00003 0.00000 -0.00038 -0.00038 1.90190 A13 1.92114 -0.00000 0.00000 0.00014 0.00014 1.92128 A14 1.92275 -0.00001 0.00000 -0.00017 -0.00017 1.92259 A15 1.94592 -0.00001 0.00000 -0.00010 -0.00010 1.94583 D1 -3.09419 0.00000 0.00000 -0.00049 -0.00049 -3.09468 D2 -1.17901 0.00002 0.00000 -0.00053 -0.00053 -1.17954 D3 -1.02056 -0.00001 0.00000 -0.00083 -0.00083 -1.02140 D4 0.89461 0.00000 0.00000 -0.00087 -0.00087 0.89374 D5 1.11246 -0.00002 0.00000 -0.00093 -0.00093 1.11153 D6 3.02763 -0.00000 0.00000 -0.00097 -0.00097 3.02666 D7 3.09419 -0.00000 0.00000 0.00049 0.00049 3.09468 D8 -1.11246 0.00002 0.00000 0.00093 0.00093 -1.11153 D9 1.02056 0.00001 0.00000 0.00083 0.00083 1.02140 D10 1.17901 -0.00002 0.00000 0.00053 0.00053 1.17954 D11 -3.02763 0.00000 0.00000 0.00097 0.00097 -3.02666 D12 -0.89461 -0.00000 0.00000 0.00087 0.00087 -0.89374 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-6.317606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8308 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0908 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,8) 106.4657 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9926 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5138 -DE/DX = 0.0 ! ! A4 A(8,1,9) 110.1657 -DE/DX = 0.0 ! ! A5 A(8,1,10) 110.0735 -DE/DX = 0.0 ! ! A6 A(9,1,10) 111.4932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.5508 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 106.7549 -DE/DX = 0.0 ! ! A9 A(3,2,7) 106.7549 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.4657 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.5138 -DE/DX = 0.0 ! ! A12 A(2,3,6) 108.9926 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.0735 -DE/DX = 0.0 ! ! A14 A(4,3,6) 110.1657 -DE/DX = 0.0 ! ! A15 A(5,3,6) 111.4932 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.2838 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -67.5525 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.474 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 51.2573 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.7393 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 173.4706 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.2838 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -63.7393 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.474 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 67.5525 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -173.4706 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -51.2573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163680D+01 0.416034D+01 0.138774D+02 x 0.106760D+01 0.271358D+01 0.905152D+01 y -0.984611D+00 -0.250263D+01 -0.834788D+01 z -0.754910D+00 -0.191879D+01 -0.640039D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.521013D+02 0.772061D+01 0.859034D+01 aniso 0.122187D+02 0.181062D+01 0.201459D+01 xx 0.538116D+02 0.797405D+01 0.887233D+01 yx -0.426262D+01 -0.631655D+00 -0.702810D+00 yy 0.472316D+02 0.699900D+01 0.778743D+01 zx 0.204940D+01 0.303690D+00 0.337900D+00 zy 0.301412D+01 0.446647D+00 0.496962D+00 zz 0.552607D+02 0.818879D+01 0.911126D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.17546514 0.04285449 -0.01125977 16 2.12464847 2.26358595 -1.81104997 6 5.03942821 1.77879424 -0.01125977 1 6.48235455 2.93337685 -0.91598514 1 4.75742111 2.39567827 1.93519903 1 5.56139505 -0.21176197 -0.10403477 8 2.53879525 1.10318010 -4.36647817 1 -1.67242589 0.02295025 -0.91598514 1 1.03176421 -1.82837914 -0.10403477 1 0.00316815 0.69889386 1.93519903 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163680D+01 0.416034D+01 0.138774D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.163680D+01 0.416034D+01 0.138774D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.521013D+02 0.772061D+01 0.859034D+01 aniso 0.122187D+02 0.181062D+01 0.201459D+01 xx 0.552818D+02 0.819192D+01 0.911474D+01 yx 0.400120D+01 0.592917D+00 0.659709D+00 yy 0.454988D+02 0.674223D+01 0.750174D+01 zx 0.343922D+00 0.509640D-01 0.567051D-01 zy -0.963643D+00 -0.142797D+00 -0.158883D+00 zz 0.555232D+02 0.822769D+01 0.915454D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\03-Se p-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C2H6OS DMSO Cs\\0,1\C,0.0558427292,0.011454788,0.076952 4331\S,-0.1497588751,-0.0228069789,1.8958955161\C,1.6336909778,0.01145 4788,2.3083668257\H,1.6986162178,0.0448040962,3.3947407972\H,2.1120842 433,-0.89382121,1.9323433629\H,2.0803056727,0.9076566267,1.8775276835\ 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THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:10:33 2026.