Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513724/Gau-9988.inp" -scrdir="/scratch/webmo-13362/513724/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9989. 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 22-Aug-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ----------- DMSO C2H6OS ----------- 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 -1.382341 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 -1.382341 -1.461529 10 1 0 -1.162147 -1.382342 -1.461529 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3776330 6.2458492 3.6002590 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.8089021675 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= 76 RedAO= T EigKep= 7.51D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9700019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.147396767 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0054 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.97191 -19.09165 -10.23118 -10.23117 -8.02242 Alpha occ. eigenvalues -- -5.98636 -5.98569 -5.97882 -0.90305 -0.79925 Alpha occ. eigenvalues -- -0.74455 -0.61922 -0.47256 -0.47027 -0.46345 Alpha occ. eigenvalues -- -0.44185 -0.41866 -0.36774 -0.30895 -0.22540 Alpha occ. eigenvalues -- -0.20045 Alpha virt. eigenvalues -- 0.01029 0.04908 0.06390 0.07749 0.11856 Alpha virt. eigenvalues -- 0.13011 0.13629 0.14080 0.16373 0.34997 Alpha virt. eigenvalues -- 0.36812 0.37866 0.40429 0.44783 0.48016 Alpha virt. eigenvalues -- 0.55790 0.57672 0.63304 0.71444 0.77132 Alpha virt. eigenvalues -- 0.77539 0.81991 0.84448 0.84602 0.86752 Alpha virt. eigenvalues -- 0.87872 0.88036 0.89219 0.94660 1.00720 Alpha virt. eigenvalues -- 1.01553 1.07425 1.09391 1.24270 1.24309 Alpha virt. eigenvalues -- 1.45710 1.63674 1.65720 1.73838 1.74824 Alpha virt. eigenvalues -- 1.90116 1.90280 1.96882 1.97391 2.07914 Alpha virt. eigenvalues -- 2.19404 2.19910 2.21603 2.22037 2.23678 Alpha virt. eigenvalues -- 2.42650 3.65673 3.91434 4.17665 4.17837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.588892 0.009470 0.010276 0.003013 0.000420 -0.009981 2 S 0.009470 15.181016 0.009470 -0.035338 -0.000132 -0.013312 3 C 0.010276 0.009470 5.588892 0.385047 0.319317 0.338758 4 H 0.003013 -0.035338 0.385047 0.470390 -0.023335 -0.025922 5 H 0.000420 -0.000132 0.319317 -0.023335 0.545030 -0.026854 6 H -0.009981 -0.013312 0.338758 -0.025922 -0.026854 0.532446 7 O -0.030528 0.266741 -0.030528 0.000181 0.001101 0.000656 8 H 0.385047 -0.035338 0.003013 -0.000027 -0.000056 -0.000112 9 H 0.338758 -0.013312 -0.009981 -0.000112 -0.000015 0.004789 10 H 0.319317 -0.000132 0.000420 -0.000056 0.000661 -0.000015 7 8 9 10 1 C -0.030528 0.385047 0.338758 0.319317 2 S 0.266741 -0.035338 -0.013312 -0.000132 3 C -0.030528 0.003013 -0.009981 0.000420 4 H 0.000181 -0.000027 -0.000112 -0.000056 5 H 0.001101 -0.000056 -0.000015 0.000661 6 H 0.000656 -0.000112 0.004789 -0.000015 7 O 8.411078 0.000181 0.000656 0.001101 8 H 0.000181 0.470390 -0.025922 -0.023335 9 H 0.000656 -0.025922 0.532446 -0.026854 10 H 0.001101 -0.023335 -0.026854 0.545030 Mulliken charges: 1 1 C -0.614684 2 S 0.630867 3 C -0.614684 4 H 0.226160 5 H 0.183861 6 H 0.199548 7 O -0.620638 8 H 0.226160 9 H 0.199548 10 H 0.183861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005115 2 S 0.630867 3 C -0.005115 7 O -0.620638 Electronic spatial extent (au): = 395.7233 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7931 Y= -4.3714 Z= -0.0000 Tot= 5.1875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1959 YY= -35.0091 ZZ= -26.4402 XY= -2.4993 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9808 YY= -2.7941 ZZ= 5.7749 XY= -2.4993 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9240 YYY= -4.1627 ZZZ= -0.0000 XYY= -3.2139 XXY= -5.3024 XXZ= 0.0000 XZZ= -1.3287 YZZ= 0.4520 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.8570 YYYY= -170.7745 ZZZZ= -219.0603 XXXY= -31.9013 XXXZ= -0.0000 YYYX= -35.5450 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -44.5600 XXZZ= -57.8272 YYZZ= -67.5538 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -10.9276 N-N= 1.748089021675D+02 E-N=-1.656958537691D+03 KE= 5.502011489660D+02 Symmetry A' KE= 4.689950447237D+02 Symmetry A" KE= 8.120610424235D+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 0.021070332 0.012058872 -0.009247010 2 16 -0.087477073 0.048900816 0.061855632 3 6 0.015741609 0.012058872 -0.016782963 4 1 -0.006680583 0.000236848 -0.000037004 5 1 0.000727778 -0.003599926 -0.001182560 6 1 0.005127315 0.002775941 0.001935179 7 8 0.052440472 -0.071844286 -0.037081014 8 1 -0.002191973 0.000236848 0.006310849 9 1 -0.000115399 0.002775941 -0.005479139 10 1 0.001357521 -0.003599926 -0.000291969 ------------------------------------------------------------------- Cartesian Forces: Max 0.087477073 RMS 0.028694163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095741383 RMS 0.018394550 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=-4.39590973D-02 EMin= 5.02582321D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.08517616 RMS(Int)= 0.00876459 Iteration 2 RMS(Cart)= 0.01069218 RMS(Int)= 0.00297170 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00297164 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00297164 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 0.00871 0.00000 0.02369 0.02369 3.40630 R2 2.05980 -0.00004 0.00000 -0.00008 -0.00008 2.05972 R3 2.05980 0.00404 0.00000 0.00878 0.00878 2.06858 R4 2.05980 0.00368 0.00000 0.00799 0.00799 2.06779 R5 3.38261 0.00871 0.00000 0.02369 0.02369 3.40630 R6 3.30702 -0.09574 0.00000 -0.23386 -0.23386 3.07316 R7 2.05980 -0.00004 0.00000 -0.00008 -0.00008 2.05972 R8 2.05980 0.00368 0.00000 0.00799 0.00799 2.06779 R9 2.05980 0.00404 0.00000 0.00878 0.00878 2.06858 A1 1.91063 -0.01173 0.00000 -0.05324 -0.05323 1.85740 A2 1.91063 0.00897 0.00000 0.04075 0.04078 1.95141 A3 1.91063 -0.00063 0.00000 -0.00165 -0.00208 1.90856 A4 1.91063 0.00057 0.00000 0.00040 0.00088 1.91151 A5 1.91063 0.00350 0.00000 0.00808 0.00759 1.91822 A6 1.91063 -0.00068 0.00000 0.00566 0.00528 1.91591 A7 1.91063 -0.03996 0.00000 -0.14789 -0.15374 1.75689 A8 1.91063 0.00533 0.00000 -0.03268 -0.04296 1.86768 A9 1.91063 0.00533 0.00000 -0.03268 -0.04296 1.86768 A10 1.91063 -0.01173 0.00000 -0.05324 -0.05323 1.85740 A11 1.91063 -0.00063 0.00000 -0.00165 -0.00208 1.90856 A12 1.91063 0.00897 0.00000 0.04075 0.04078 1.95141 A13 1.91063 0.00350 0.00000 0.00808 0.00759 1.91822 A14 1.91063 0.00057 0.00000 0.00040 0.00088 1.91151 A15 1.91063 -0.00068 0.00000 0.00566 0.00528 1.91591 D1 3.14159 0.00637 0.00000 0.06626 0.06425 -3.07735 D2 -1.04720 -0.00831 0.00000 -0.08435 -0.08153 -1.12873 D3 -1.04720 0.00539 0.00000 0.05910 0.05635 -0.99085 D4 1.04720 -0.00930 0.00000 -0.09150 -0.08943 0.95777 D5 1.04720 0.00966 0.00000 0.08998 0.08750 1.13470 D6 3.14159 -0.00503 0.00000 -0.06063 -0.05828 3.08332 D7 -3.14159 -0.00637 0.00000 -0.06626 -0.06425 3.07735 D8 -1.04720 -0.00966 0.00000 -0.08998 -0.08750 -1.13470 D9 1.04720 -0.00539 0.00000 -0.05910 -0.05635 0.99085 D10 1.04720 0.00831 0.00000 0.08435 0.08153 1.12873 D11 3.14159 0.00503 0.00000 0.06063 0.05828 -3.08332 D12 -1.04720 0.00930 0.00000 0.09150 0.08943 -0.95777 Item Value Threshold Converged? Maximum Force 0.095741 0.000450 NO RMS Force 0.018395 0.000300 NO Maximum Displacement 0.193900 0.001800 NO RMS Displacement 0.094101 0.001200 NO Predicted change in Energy=-2.451406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042943 0.011564 0.060304 2 16 0 -0.094150 -0.049733 1.856574 3 6 0 1.645087 0.011564 2.326078 4 1 0 1.669192 0.046286 3.415216 5 1 0 2.148626 -0.892673 1.970918 6 1 0 2.144750 0.897156 1.920726 7 8 0 -0.764667 1.353935 2.330701 8 1 0 -0.975871 0.046286 -0.325468 9 1 0 0.591667 0.897156 -0.275664 10 1 0 0.545638 -0.892673 -0.296050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.802537 0.000000 3 C 2.774995 1.802537 0.000000 4 H 3.728448 2.355411 1.089957 0.000000 5 H 2.983621 2.398680 1.094228 1.788154 0.000000 6 H 2.943303 2.431746 1.094644 1.784275 1.790537 7 O 2.758423 1.626245 2.758423 2.968129 3.696480 8 H 1.089957 2.355411 3.728448 4.581383 3.989676 9 H 1.094644 2.431746 2.943303 3.937974 3.267223 10 H 1.094228 2.398680 2.983621 3.989676 2.776458 6 7 8 9 10 6 H 0.000000 7 O 2.973454 0.000000 8 H 3.937974 2.968129 0.000000 9 H 2.690017 2.973454 1.784275 0.000000 10 H 3.267223 3.696480 1.788154 1.790537 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 -0.274437 -0.768564 -1.387498 2 16 0 -0.274437 0.382083 0.000000 3 6 0 -0.274437 -0.768564 1.387498 4 1 0 -0.207315 -0.162146 2.290692 5 1 0 -1.210216 -1.335708 1.388229 6 1 0 0.575697 -1.456833 1.345009 7 8 0 1.170987 1.127352 0.000000 8 1 0 -0.207315 -0.162146 -2.290692 9 1 0 0.575697 -1.456833 -1.345009 10 1 0 -1.210216 -1.335708 -1.388229 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6079689 6.5804161 3.9389764 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.0580667760 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= 76 RedAO= T EigKep= 5.28D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.000000 -0.000000 0.027698 Ang= 3.17 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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=9700019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.177089738 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0053 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 0.007380254 0.000830689 -0.007547217 2 16 -0.042828250 0.057297817 0.030284146 3 6 0.009575669 0.000830689 -0.004442432 4 1 0.000091583 -0.000074021 0.001261854 5 1 0.000509492 -0.001167441 0.000740942 6 1 -0.001876351 0.000948730 0.000243812 7 8 0.029690817 -0.058373729 -0.020994578 8 1 -0.001159159 -0.000074021 -0.000506963 9 1 -0.000855319 0.000948730 0.001687770 10 1 -0.000528736 -0.001167441 -0.000727334 ------------------------------------------------------------------- Cartesian Forces: Max 0.058373729 RMS 0.019152885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068747005 RMS 0.011870144 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= -2.97D-02 DEPred=-2.45D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1947D+00 Trust test= 1.21D+00 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.06722 0.07154 0.07308 Eigenvalues --- 0.07705 0.07907 0.12794 0.13456 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.18323 Eigenvalues --- 0.26921 0.27028 0.27601 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35107 RFO step: Lambda=-1.63472939D-02 EMin= 5.02582321D-03 Quartic linear search produced a step of 0.60236. Iteration 1 RMS(Cart)= 0.06085236 RMS(Int)= 0.03075706 Iteration 2 RMS(Cart)= 0.02743703 RMS(Int)= 0.00165455 Iteration 3 RMS(Cart)= 0.00015596 RMS(Int)= 0.00164487 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00164487 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164487 ClnCor: largest displacement from symmetrization is 8.62D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40630 0.00746 0.01427 0.03103 0.04530 3.45160 R2 2.05972 0.00126 -0.00005 0.00572 0.00567 2.06539 R3 2.06858 -0.00018 0.00529 -0.00464 0.00064 2.06922 R4 2.06779 0.00096 0.00481 0.00083 0.00564 2.07344 R5 3.40630 0.00746 0.01427 0.03103 0.04530 3.45160 R6 3.07316 -0.06875 -0.14087 -0.24216 -0.38303 2.69012 R7 2.05972 0.00126 -0.00005 0.00572 0.00567 2.06539 R8 2.06779 0.00096 0.00481 0.00083 0.00564 2.07344 R9 2.06858 -0.00018 0.00529 -0.00464 0.00064 2.06922 A1 1.85740 0.00008 -0.03207 0.03929 0.00715 1.86454 A2 1.95141 -0.00272 0.02456 -0.05645 -0.03187 1.91954 A3 1.90856 0.00127 -0.00125 0.01391 0.01239 1.92094 A4 1.91151 0.00042 0.00053 0.00084 0.00161 1.91312 A5 1.91822 -0.00055 0.00457 -0.00286 0.00132 1.91954 A6 1.91591 0.00146 0.00318 0.00632 0.00934 1.92525 A7 1.75689 -0.01313 -0.09261 0.01334 -0.08269 1.67420 A8 1.86768 0.00164 -0.02587 0.06408 0.03265 1.90032 A9 1.86768 0.00164 -0.02587 0.06408 0.03265 1.90032 A10 1.85740 0.00008 -0.03207 0.03929 0.00715 1.86454 A11 1.90856 0.00127 -0.00125 0.01391 0.01239 1.92094 A12 1.95141 -0.00272 0.02456 -0.05645 -0.03187 1.91954 A13 1.91822 -0.00055 0.00457 -0.00286 0.00132 1.91954 A14 1.91151 0.00042 0.00053 0.00084 0.00161 1.91312 A15 1.91591 0.00146 0.00318 0.00632 0.00934 1.92525 D1 -3.07735 0.00178 0.03870 -0.02710 0.01048 -3.06687 D2 -1.12873 -0.00120 -0.04911 0.06919 0.02172 -1.10701 D3 -0.99085 0.00080 0.03394 -0.03337 -0.00098 -0.99183 D4 0.95777 -0.00218 -0.05387 0.06292 0.01027 0.96803 D5 1.13470 0.00172 0.05271 -0.05313 -0.00190 1.13280 D6 3.08332 -0.00126 -0.03510 0.04317 0.00935 3.09267 D7 3.07735 -0.00178 -0.03870 0.02710 -0.01048 3.06687 D8 -1.13470 -0.00172 -0.05271 0.05313 0.00190 -1.13280 D9 0.99085 -0.00080 -0.03394 0.03337 0.00098 0.99183 D10 1.12873 0.00120 0.04911 -0.06919 -0.02172 1.10701 D11 -3.08332 0.00126 0.03510 -0.04317 -0.00935 -3.09267 D12 -0.95777 0.00218 0.05387 -0.06292 -0.01027 -0.96803 Item Value Threshold Converged? Maximum Force 0.068747 0.000450 NO RMS Force 0.011870 0.000300 NO Maximum Displacement 0.228661 0.001800 NO RMS Displacement 0.073470 0.001200 NO Predicted change in Energy=-1.774372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058322 0.020139 0.087325 2 16 0 -0.156947 -0.001178 1.900978 3 6 0 1.624738 0.020139 2.302572 4 1 0 1.703101 0.088411 3.390576 5 1 0 2.101212 -0.903018 1.949537 6 1 0 2.101186 0.893025 1.844250 7 8 0 -0.736298 1.232933 2.310641 8 1 0 -0.941337 0.088411 -0.349225 9 1 0 0.649248 0.893025 -0.209101 10 1 0 0.549991 -0.903018 -0.244220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.826508 0.000000 3 C 2.713112 1.826508 0.000000 4 H 3.690722 2.384682 1.092957 0.000000 5 H 2.914352 2.432067 1.097215 1.793884 0.000000 6 H 2.832316 2.429400 1.094985 1.788016 1.799127 7 O 2.654321 1.423552 2.654321 2.902905 3.569894 8 H 1.092957 2.384682 3.690722 4.580302 3.940094 9 H 1.094985 2.429400 2.832316 3.836103 3.161279 10 H 1.097215 2.432067 2.914352 3.940094 2.686792 6 7 8 9 10 6 H 0.000000 7 O 2.895578 0.000000 8 H 3.836103 2.902905 0.000000 9 H 2.514831 2.895578 1.788016 0.000000 10 H 3.161279 3.569894 1.793884 1.799127 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 -0.237680 -0.797429 -1.356556 2 16 0 -0.237680 0.425636 0.000000 3 6 0 -0.237680 -0.797429 1.356556 4 1 0 -0.159584 -0.234528 2.290151 5 1 0 -1.171030 -1.374113 1.343396 6 1 0 0.623682 -1.466174 1.257416 7 8 0 1.008611 1.113575 0.000000 8 1 0 -0.159584 -0.234528 -2.290151 9 1 0 0.623682 -1.466174 -1.257416 10 1 0 -1.171030 -1.374113 -1.343396 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0513549 6.9143274 4.1525300 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.3255415865 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= 76 RedAO= T EigKep= 4.77D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999798 0.000000 -0.000000 -0.020095 Ang= -2.30 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') ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=9700019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.178695046 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0046 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 0.003206894 0.000304702 -0.004570535 2 16 0.034258051 -0.096092731 -0.024224100 3 6 0.005378106 0.000304702 -0.001499977 4 1 0.000638887 -0.000335376 0.000024813 5 1 -0.001052201 0.001247574 0.001059380 6 1 0.000563166 0.000427964 0.000805993 7 8 -0.041260770 0.092803004 0.029175771 8 1 0.000189568 -0.000335376 -0.000610620 9 1 -0.000572175 0.000427964 -0.000799622 10 1 -0.001349526 0.001247574 0.000638898 ------------------------------------------------------------------- Cartesian Forces: Max 0.096092731 RMS 0.027223615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105641092 RMS 0.017678487 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= -1.61D-03 DEPred=-1.77D-02 R= 9.05D-02 Trust test= 9.05D-02 RLast= 4.05D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.06958 0.07281 0.07535 Eigenvalues --- 0.07685 0.07862 0.12488 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17759 0.24704 Eigenvalues --- 0.26921 0.27291 0.34798 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.35081 0.47748 RFO step: Lambda=-2.03667957D-03 EMin= 5.02582321D-03 Quartic linear search produced a step of -0.42321. Iteration 1 RMS(Cart)= 0.04954837 RMS(Int)= 0.00120730 Iteration 2 RMS(Cart)= 0.00143124 RMS(Int)= 0.00018959 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00018959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018959 ClnCor: largest displacement from symmetrization is 1.64D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45160 0.00550 -0.01917 0.03625 0.01708 3.46868 R2 2.06539 0.00005 -0.00240 0.00302 0.00062 2.06601 R3 2.06922 0.00025 -0.00027 0.00001 -0.00026 2.06896 R4 2.07344 -0.00185 -0.00239 -0.00079 -0.00317 2.07026 R5 3.45160 0.00550 -0.01917 0.03625 0.01708 3.46868 R6 2.69012 0.10564 0.16210 0.00672 0.16882 2.85895 R7 2.06539 0.00005 -0.00240 0.00302 0.00062 2.06601 R8 2.07344 -0.00185 -0.00239 -0.00079 -0.00317 2.07026 R9 2.06922 0.00025 -0.00027 0.00001 -0.00026 2.06896 A1 1.86454 0.00063 -0.00302 0.00633 0.00333 1.86787 A2 1.91954 0.00115 0.01349 -0.02065 -0.00717 1.91237 A3 1.92094 -0.00052 -0.00524 0.00994 0.00470 1.92564 A4 1.91312 -0.00079 -0.00068 -0.00638 -0.00704 1.90607 A5 1.91954 -0.00062 -0.00056 -0.00124 -0.00177 1.91777 A6 1.92525 0.00016 -0.00395 0.01161 0.00764 1.93289 A7 1.67420 -0.00200 0.03500 -0.05486 -0.02024 1.65396 A8 1.90032 -0.00080 -0.01382 0.00119 -0.01327 1.88706 A9 1.90032 -0.00080 -0.01382 0.00119 -0.01327 1.88706 A10 1.86454 0.00063 -0.00302 0.00633 0.00333 1.86787 A11 1.92094 -0.00052 -0.00524 0.00994 0.00470 1.92564 A12 1.91954 0.00115 0.01349 -0.02065 -0.00717 1.91237 A13 1.91954 -0.00062 -0.00056 -0.00124 -0.00177 1.91777 A14 1.91312 -0.00079 -0.00068 -0.00638 -0.00704 1.90607 A15 1.92525 0.00016 -0.00395 0.01161 0.00764 1.93289 D1 -3.06687 0.00054 -0.00443 0.07993 0.07533 -2.99154 D2 -1.10701 -0.00136 -0.00919 0.05891 0.04988 -1.05713 D3 -0.99183 0.00059 0.00041 0.06471 0.06495 -0.92688 D4 0.96803 -0.00131 -0.00435 0.04370 0.03950 1.00754 D5 1.13280 0.00120 0.00080 0.07220 0.07286 1.20566 D6 3.09267 -0.00070 -0.00396 0.05118 0.04741 3.14007 D7 3.06687 -0.00054 0.00443 -0.07993 -0.07533 2.99154 D8 -1.13280 -0.00120 -0.00080 -0.07220 -0.07286 -1.20566 D9 0.99183 -0.00059 -0.00041 -0.06471 -0.06495 0.92688 D10 1.10701 0.00136 0.00919 -0.05891 -0.04988 1.05713 D11 -3.09267 0.00070 0.00396 -0.05118 -0.04741 -3.14007 D12 -0.96803 0.00131 0.00435 -0.04370 -0.03950 -1.00754 Item Value Threshold Converged? Maximum Force 0.105641 0.000450 NO RMS Force 0.017678 0.000300 NO Maximum Displacement 0.106038 0.001800 NO RMS Displacement 0.049659 0.001200 NO Predicted change in Energy=-1.102063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068967 0.014499 0.086899 2 16 0 -0.164360 -0.055210 1.906220 3 6 0 1.628688 0.014499 2.292678 4 1 0 1.718143 0.140016 3.375045 5 1 0 2.121116 -0.913955 1.983346 6 1 0 2.078576 0.877709 1.791518 7 8 0 -0.792410 1.247542 2.350319 8 1 0 -0.921680 0.140016 -0.358229 9 1 0 0.691427 0.877709 -0.170207 10 1 0 0.524750 -0.913955 -0.274256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.835546 0.000000 3 C 2.701515 1.835546 0.000000 4 H 3.680685 2.395700 1.093287 0.000000 5 H 2.944461 2.442701 1.095535 1.791666 0.000000 6 H 2.772974 2.431924 1.094848 1.783721 1.802405 7 O 2.717616 1.512889 2.717616 2.929088 3.646282 8 H 1.093287 2.395700 3.680685 4.572309 3.981512 9 H 1.094848 2.431924 2.772974 3.763927 3.145132 10 H 1.095535 2.442701 2.944461 3.981512 2.764986 6 7 8 9 10 6 H 0.000000 7 O 2.948152 0.000000 8 H 3.763927 2.929088 0.000000 9 H 2.402613 2.948152 1.783721 0.000000 10 H 3.145132 3.646282 1.791666 1.802405 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 -0.257005 -0.809816 -1.350758 2 16 0 -0.257005 0.433036 -0.000000 3 6 0 -0.257005 -0.809816 1.350758 4 1 0 -0.100733 -0.265860 2.286154 5 1 0 -1.216565 -1.337486 1.382493 6 1 0 0.568015 -1.513875 1.201306 7 8 0 1.086839 1.127958 0.000000 8 1 0 -0.100733 -0.265860 -2.286154 9 1 0 0.568015 -1.513875 -1.201306 10 1 0 -1.216565 -1.337486 -1.382493 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8563159 6.6339195 4.0546582 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6762275463 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= 76 RedAO= T EigKep= 4.96D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999929 0.000000 0.000000 0.011878 Ang= 1.36 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') ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=9700019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.186572507 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0051 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 -0.001131079 0.001926383 -0.002163620 2 16 -0.001397434 -0.001645746 0.000988135 3 6 0.001662854 0.001926383 0.001787598 4 1 -0.000052824 -0.000844939 -0.000192068 5 1 -0.001044542 0.000432332 -0.000181210 6 1 0.000221393 -0.000302086 0.000639390 7 8 0.002284516 -0.000777634 -0.001615397 8 1 0.000163476 -0.000844939 0.000113826 9 1 -0.000529025 -0.000302086 -0.000421861 10 1 -0.000177335 0.000432332 0.001045207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284516 RMS 0.001134916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006265443 RMS 0.001387188 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= -7.88D-03 DEPred=-1.10D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 4.2426D-01 8.1196D-01 Trust test= 7.15D-01 RLast= 2.71D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00503 0.07128 0.07269 0.07609 Eigenvalues --- 0.07689 0.07942 0.12117 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.17504 0.23069 Eigenvalues --- 0.26921 0.27576 0.34800 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.35080 0.64081 RFO step: Lambda=-9.54473243D-04 EMin= 5.00295125D-03 Quartic linear search produced a step of -0.04758. Iteration 1 RMS(Cart)= 0.07265666 RMS(Int)= 0.00255333 Iteration 2 RMS(Cart)= 0.00277825 RMS(Int)= 0.00003259 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00003248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003248 ClnCor: largest displacement from symmetrization is 7.77D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46868 0.00125 -0.00081 0.00274 0.00193 3.47061 R2 2.06601 -0.00029 -0.00003 -0.00083 -0.00086 2.06516 R3 2.06896 -0.00044 0.00001 -0.00121 -0.00120 2.06776 R4 2.07026 -0.00078 0.00015 -0.00217 -0.00202 2.06825 R5 3.46868 0.00125 -0.00081 0.00274 0.00193 3.47061 R6 2.85895 -0.00209 -0.00803 0.00503 -0.00300 2.85595 R7 2.06601 -0.00029 -0.00003 -0.00083 -0.00086 2.06516 R8 2.07026 -0.00078 0.00015 -0.00217 -0.00202 2.06825 R9 2.06896 -0.00044 0.00001 -0.00121 -0.00120 2.06776 A1 1.86787 -0.00001 -0.00016 -0.00017 -0.00036 1.86751 A2 1.91237 0.00118 0.00034 0.00895 0.00929 1.92166 A3 1.92564 -0.00152 -0.00022 -0.01008 -0.01031 1.91533 A4 1.90607 0.00001 0.00034 0.00301 0.00333 1.90940 A5 1.91777 0.00014 0.00008 -0.00262 -0.00257 1.91520 A6 1.93289 0.00021 -0.00036 0.00102 0.00068 1.93357 A7 1.65396 0.00627 0.00096 0.02333 0.02435 1.67831 A8 1.88706 -0.00217 0.00063 -0.01153 -0.01080 1.87626 A9 1.88706 -0.00217 0.00063 -0.01153 -0.01080 1.87626 A10 1.86787 -0.00001 -0.00016 -0.00017 -0.00036 1.86751 A11 1.92564 -0.00152 -0.00022 -0.01008 -0.01031 1.91533 A12 1.91237 0.00118 0.00034 0.00895 0.00929 1.92166 A13 1.91777 0.00014 0.00008 -0.00262 -0.00257 1.91520 A14 1.90607 0.00001 0.00034 0.00301 0.00333 1.90940 A15 1.93289 0.00021 -0.00036 0.00102 0.00068 1.93357 D1 -2.99154 -0.00066 -0.00358 -0.09921 -0.10277 -3.09431 D2 -1.05713 -0.00106 -0.00237 -0.10515 -0.10754 -1.16467 D3 -0.92688 -0.00001 -0.00309 -0.09090 -0.09395 -1.02083 D4 1.00754 -0.00041 -0.00188 -0.09683 -0.09872 0.90882 D5 1.20566 0.00003 -0.00347 -0.09029 -0.09375 1.11191 D6 3.14007 -0.00037 -0.00226 -0.09622 -0.09852 3.04155 D7 2.99154 0.00066 0.00358 0.09921 0.10277 3.09431 D8 -1.20566 -0.00003 0.00347 0.09029 0.09375 -1.11191 D9 0.92688 0.00001 0.00309 0.09090 0.09395 1.02083 D10 1.05713 0.00106 0.00237 0.10515 0.10754 1.16467 D11 -3.14007 0.00037 0.00226 0.09622 0.09852 -3.04155 D12 -1.00754 0.00041 0.00188 0.09683 0.09872 -0.90882 Item Value Threshold Converged? Maximum Force 0.006265 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.174658 0.001800 NO RMS Displacement 0.072597 0.001200 NO Predicted change in Energy=-3.413574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054831 0.011965 0.077554 2 16 0 -0.157731 -0.017988 1.901533 3 6 0 1.632787 0.011965 2.309120 4 1 0 1.711951 0.047591 3.398500 5 1 0 2.112729 -0.897017 1.933263 6 1 0 2.101013 0.903622 1.881318 7 8 0 -0.739921 1.314535 2.313203 8 1 0 -0.945858 0.047591 -0.360209 9 1 0 0.614243 0.903622 -0.221293 10 1 0 0.569173 -0.897017 -0.249654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.836567 0.000000 3 C 2.733099 1.836567 0.000000 4 H 3.711603 2.396022 1.092833 0.000000 5 H 2.916307 2.434889 1.094468 1.788806 0.000000 6 H 2.869752 2.439610 1.094213 1.784937 1.801426 7 O 2.706741 1.511302 2.706741 2.965585 3.629453 8 H 1.092833 2.396022 3.711603 4.603460 3.937925 9 H 1.094213 2.439610 2.869752 3.878228 3.182746 10 H 1.094468 2.434889 2.916307 3.937925 2.673517 6 7 8 9 10 6 H 0.000000 7 O 2.902806 0.000000 8 H 3.878228 2.965585 0.000000 9 H 2.575162 2.902806 1.784937 0.000000 10 H 3.182746 3.629453 1.788806 1.801426 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 -0.257142 -0.798621 -1.366550 2 16 0 -0.257142 0.428376 0.000000 3 6 0 -0.257142 -0.798621 1.366550 4 1 0 -0.207751 -0.235342 2.301730 5 1 0 -1.180716 -1.385122 1.336758 6 1 0 0.618887 -1.449497 1.287581 7 8 0 1.092391 1.108669 0.000000 8 1 0 -0.207751 -0.235342 -2.301730 9 1 0 0.618887 -1.449497 -1.287581 10 1 0 -1.180716 -1.385122 -1.336758 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7381992 6.7300906 4.0497624 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6286691162 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= 76 RedAO= T EigKep= 4.97D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001621 Ang= -0.19 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') ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=9700019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.186914564 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0051 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 0.000543942 -0.000574025 -0.000706090 2 16 -0.000361617 0.001065661 0.000255702 3 6 0.000847023 -0.000574025 -0.000277470 4 1 -0.000226130 -0.000077942 -0.000072758 5 1 0.000162648 -0.000087147 0.000100069 6 1 -0.000651207 0.000166283 -0.000234217 7 8 -0.000271501 0.000079999 0.000191980 8 1 -0.000006780 -0.000077942 0.000237450 9 1 0.000003752 0.000166283 0.000692036 10 1 -0.000040130 -0.000087147 -0.000186703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065661 RMS 0.000405090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645339 RMS 0.000440014 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= -3.42D-04 DEPred=-3.41D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 7.1352D-01 1.0378D+00 Trust test= 1.00D+00 RLast= 3.46D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00503 0.07147 0.07280 0.07586 Eigenvalues --- 0.07689 0.08131 0.12394 0.15683 0.16000 Eigenvalues --- 0.16000 0.16000 0.16344 0.18435 0.21956 Eigenvalues --- 0.26921 0.30643 0.34796 0.34813 0.34813 Eigenvalues --- 0.34813 0.34869 0.35255 0.63863 RFO step: Lambda=-2.23906597D-05 EMin= 3.95734065D-03 Quartic linear search produced a step of -0.10192. Iteration 1 RMS(Cart)= 0.00507420 RMS(Int)= 0.00001386 Iteration 2 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47061 0.00001 -0.00020 0.00131 0.00111 3.47172 R2 2.06516 -0.00009 0.00009 -0.00034 -0.00025 2.06491 R3 2.06776 -0.00005 0.00012 -0.00031 -0.00019 2.06757 R4 2.06825 0.00011 0.00021 -0.00008 0.00013 2.06837 R5 3.47061 0.00001 -0.00020 0.00131 0.00111 3.47172 R6 2.85595 0.00023 0.00031 -0.00000 0.00031 2.85625 R7 2.06516 -0.00009 0.00009 -0.00034 -0.00025 2.06491 R8 2.06825 0.00011 0.00021 -0.00008 0.00013 2.06837 R9 2.06776 -0.00005 0.00012 -0.00031 -0.00019 2.06757 A1 1.86751 -0.00023 0.00004 -0.00135 -0.00131 1.86620 A2 1.92166 -0.00108 -0.00095 -0.00529 -0.00624 1.91542 A3 1.91533 0.00049 0.00105 0.00157 0.00262 1.91796 A4 1.90940 0.00045 -0.00034 0.00218 0.00184 1.91124 A5 1.91520 0.00001 0.00026 0.00036 0.00063 1.91583 A6 1.93357 0.00034 -0.00007 0.00240 0.00233 1.93590 A7 1.67831 -0.00165 -0.00248 -0.00292 -0.00541 1.67290 A8 1.87626 0.00050 0.00110 0.00054 0.00163 1.87789 A9 1.87626 0.00050 0.00110 0.00054 0.00163 1.87789 A10 1.86751 -0.00023 0.00004 -0.00135 -0.00131 1.86620 A11 1.91533 0.00049 0.00105 0.00157 0.00262 1.91796 A12 1.92166 -0.00108 -0.00095 -0.00529 -0.00624 1.91542 A13 1.91520 0.00001 0.00026 0.00036 0.00063 1.91583 A14 1.90940 0.00045 -0.00034 0.00218 0.00184 1.91124 A15 1.93357 0.00034 -0.00007 0.00240 0.00233 1.93590 D1 -3.09431 0.00009 0.01047 -0.01062 -0.00015 -3.09446 D2 -1.16467 0.00013 0.01096 -0.01101 -0.00005 -1.16473 D3 -1.02083 -0.00009 0.00958 -0.01170 -0.00212 -1.02295 D4 0.90882 -0.00005 0.01006 -0.01209 -0.00203 0.90679 D5 1.11191 -0.00006 0.00956 -0.01113 -0.00157 1.11034 D6 3.04155 -0.00002 0.01004 -0.01152 -0.00148 3.04007 D7 3.09431 -0.00009 -0.01047 0.01062 0.00015 3.09446 D8 -1.11191 0.00006 -0.00956 0.01113 0.00157 -1.11034 D9 1.02083 0.00009 -0.00958 0.01170 0.00212 1.02295 D10 1.16467 -0.00013 -0.01096 0.01101 0.00005 1.16473 D11 -3.04155 0.00002 -0.01004 0.01152 0.00148 -3.04007 D12 -0.90882 0.00005 -0.01006 0.01209 0.00203 -0.90679 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.016138 0.001800 NO RMS Displacement 0.005075 0.001200 NO Predicted change in Energy=-1.575103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057245 0.010739 0.079379 2 16 0 -0.160369 -0.016427 1.903398 3 6 0 1.631871 0.010739 2.306235 4 1 0 1.712605 0.047578 3.395327 5 1 0 2.111945 -0.898081 1.929959 6 1 0 2.094111 0.903846 1.875221 7 8 0 -0.741259 1.317130 2.314149 8 1 0 -0.942649 0.047578 -0.359768 9 1 0 0.617690 0.903846 -0.212754 10 1 0 0.572027 -0.898081 -0.247814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837155 0.000000 3 C 2.727331 1.837155 0.000000 4 H 3.706357 2.395408 1.092701 0.000000 5 H 2.910737 2.437505 1.094536 1.789147 0.000000 6 H 2.858585 2.435237 1.094112 1.785907 1.802846 7 O 2.708960 1.511464 2.708960 2.966843 3.632565 8 H 1.092701 2.395408 3.706357 4.599034 3.932895 9 H 1.094112 2.435237 2.858585 3.866559 3.173477 10 H 1.094536 2.437505 2.910737 3.932895 2.667216 6 7 8 9 10 6 H 0.000000 7 O 2.898755 0.000000 8 H 3.866559 2.966843 0.000000 9 H 2.557236 2.898755 1.785907 0.000000 10 H 3.173477 3.632565 1.789147 1.802846 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 -0.257238 -0.801305 -1.363665 2 16 0 -0.257238 0.429775 0.000000 3 6 0 -0.257238 -0.801305 1.363665 4 1 0 -0.207987 -0.239386 2.299517 5 1 0 -1.179280 -1.390324 1.333608 6 1 0 0.621832 -1.447124 1.278618 7 8 0 1.091693 1.111616 0.000000 8 1 0 -0.207987 -0.239386 -2.299517 9 1 0 0.621832 -1.447124 -1.278618 10 1 0 -1.179280 -1.390324 -1.333608 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7534166 6.7164758 4.0511820 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6325886767 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= 76 RedAO= T EigKep= 4.98D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000727 Ang= -0.08 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') Keep R1 ints in memory in symmetry-blocked form, NReq=9700019. 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) = -553.186933173 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0051 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 -0.000029091 -0.000151969 -0.000260673 2 16 -0.000187346 0.000147111 0.000132474 3 6 0.000236068 -0.000151969 0.000114318 4 1 0.000051313 0.000002636 -0.000005407 5 1 -0.000003748 0.000039124 0.000022599 6 1 -0.000188346 0.000060800 -0.000053967 7 8 0.000133404 -0.000048293 -0.000094331 8 1 0.000022202 0.000002636 -0.000046576 9 1 -0.000011901 0.000060800 0.000195563 10 1 -0.000022555 0.000039124 -0.000003999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260673 RMS 0.000112652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340250 RMS 0.000105794 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= -1.86D-05 DEPred=-1.58D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.2000D+00 3.9954D-02 Trust test= 1.18D+00 RLast= 1.33D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00387 0.00503 0.06744 0.07300 0.07446 Eigenvalues --- 0.07707 0.08208 0.12328 0.13902 0.16000 Eigenvalues --- 0.16000 0.16000 0.16318 0.16856 0.21416 Eigenvalues --- 0.26921 0.32164 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34919 0.35792 0.64362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.50873551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57009 -0.57009 Iteration 1 RMS(Cart)= 0.00251018 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 ClnCor: largest displacement from symmetrization is 8.23D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47172 0.00011 0.00063 0.00045 0.00108 3.47280 R2 2.06491 -0.00000 -0.00014 0.00010 -0.00004 2.06487 R3 2.06757 -0.00001 -0.00011 0.00005 -0.00006 2.06751 R4 2.06837 -0.00004 0.00007 -0.00027 -0.00020 2.06817 R5 3.47172 0.00011 0.00063 0.00045 0.00108 3.47280 R6 2.85625 -0.00012 0.00017 -0.00031 -0.00014 2.85612 R7 2.06491 -0.00000 -0.00014 0.00010 -0.00004 2.06487 R8 2.06837 -0.00004 0.00007 -0.00027 -0.00020 2.06817 R9 2.06757 -0.00001 -0.00011 0.00005 -0.00006 2.06751 A1 1.86620 0.00012 -0.00075 0.00169 0.00094 1.86714 A2 1.91542 -0.00034 -0.00356 0.00009 -0.00347 1.91195 A3 1.91796 0.00008 0.00149 -0.00070 0.00079 1.91875 A4 1.91124 0.00006 0.00105 -0.00061 0.00043 1.91167 A5 1.91583 -0.00002 0.00036 0.00003 0.00038 1.91621 A6 1.93590 0.00010 0.00133 -0.00042 0.00092 1.93682 A7 1.67290 -0.00007 -0.00308 0.00165 -0.00144 1.67147 A8 1.87789 -0.00006 0.00093 -0.00211 -0.00118 1.87671 A9 1.87789 -0.00006 0.00093 -0.00211 -0.00118 1.87671 A10 1.86620 0.00012 -0.00075 0.00169 0.00094 1.86714 A11 1.91796 0.00008 0.00149 -0.00070 0.00079 1.91875 A12 1.91542 -0.00034 -0.00356 0.00009 -0.00347 1.91195 A13 1.91583 -0.00002 0.00036 0.00003 0.00038 1.91621 A14 1.91124 0.00006 0.00105 -0.00061 0.00043 1.91167 A15 1.93590 0.00010 0.00133 -0.00042 0.00092 1.93682 D1 -3.09446 0.00009 -0.00008 -0.00080 -0.00089 -3.09535 D2 -1.16473 -0.00001 -0.00003 -0.00293 -0.00296 -1.16769 D3 -1.02295 0.00004 -0.00121 -0.00051 -0.00172 -1.02467 D4 0.90679 -0.00006 -0.00116 -0.00264 -0.00379 0.90300 D5 1.11034 0.00000 -0.00090 -0.00143 -0.00233 1.10800 D6 3.04007 -0.00010 -0.00084 -0.00356 -0.00440 3.03567 D7 3.09446 -0.00009 0.00008 0.00080 0.00089 3.09535 D8 -1.11034 -0.00000 0.00090 0.00143 0.00233 -1.10800 D9 1.02295 -0.00004 0.00121 0.00051 0.00172 1.02467 D10 1.16473 0.00001 0.00003 0.00293 0.00296 1.16769 D11 -3.04007 0.00010 0.00084 0.00356 0.00440 -3.03567 D12 -0.90679 0.00006 0.00116 0.00264 0.00379 -0.90300 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.007464 0.001800 NO RMS Displacement 0.002511 0.001200 NO Predicted change in Energy=-2.253492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057334 0.009937 0.079880 2 16 0 -0.161677 -0.016187 1.904323 3 6 0 1.631428 0.009937 2.305985 4 1 0 1.713999 0.046355 3.394932 5 1 0 2.111759 -0.897950 1.928095 6 1 0 2.090260 0.904417 1.874262 7 8 0 -0.739108 1.319539 2.312628 8 1 0 -0.941812 0.046355 -0.360951 9 1 0 0.617310 0.904417 -0.208804 10 1 0 0.573723 -0.897950 -0.247017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837727 0.000000 3 C 2.726410 1.837727 0.000000 4 H 3.706135 2.396662 1.092681 0.000000 5 H 2.908748 2.438562 1.094430 1.789284 0.000000 6 H 2.855292 2.433031 1.094078 1.786136 1.803299 7 O 2.708236 1.511391 2.708236 2.968184 3.632157 8 H 1.092681 2.396662 3.706135 4.599999 3.931379 9 H 1.094078 2.433031 2.855292 3.863407 3.169896 10 H 1.094430 2.438562 2.908748 3.931379 2.663957 6 7 8 9 10 6 H 0.000000 7 O 2.893063 0.000000 8 H 3.863407 2.968184 0.000000 9 H 2.551225 2.893063 1.786136 0.000000 10 H 3.169896 3.632157 1.789284 1.803299 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 -0.257638 -0.801473 -1.363205 2 16 0 -0.257638 0.430969 0.000000 3 6 0 -0.257638 -0.801473 1.363205 4 1 0 -0.209331 -0.241086 2.300000 5 1 0 -1.178259 -1.392455 1.331979 6 1 0 0.623417 -1.444183 1.275612 7 8 0 1.092778 1.109702 0.000000 8 1 0 -0.209331 -0.241086 -2.300000 9 1 0 0.623417 -1.444183 -1.275612 10 1 0 -1.178259 -1.392455 -1.331979 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7540226 6.7149305 4.0536426 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6353754408 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= 76 RedAO= T EigKep= 4.97D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000179 Ang= 0.02 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') Keep R1 ints in memory in symmetry-blocked form, NReq=9700019. 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) = -553.186935619 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0051 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 -0.000072279 -0.000077546 0.000012044 2 16 0.000034954 0.000097261 -0.000024716 3 6 -0.000035449 -0.000077546 0.000064131 4 1 0.000018865 0.000015942 -0.000007080 5 1 0.000031775 0.000016625 -0.000004416 6 1 -0.000013932 0.000010338 0.000002472 7 8 0.000015323 -0.000027980 -0.000010835 8 1 0.000012963 0.000015942 -0.000015426 9 1 -0.000006975 0.000010338 0.000012311 10 1 0.000014755 0.000016625 -0.000028486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097261 RMS 0.000036395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141767 RMS 0.000032585 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= -2.45D-06 DEPred=-2.25D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.2000D+00 3.5523D-02 Trust test= 1.09D+00 RLast= 1.18D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00373 0.00503 0.06396 0.07313 0.07454 Eigenvalues --- 0.07708 0.08626 0.12301 0.13665 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.16919 0.20974 Eigenvalues --- 0.26921 0.32620 0.34813 0.34813 0.34813 Eigenvalues --- 0.34832 0.34921 0.35612 0.63988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.71673688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36517 -0.38971 0.02454 Iteration 1 RMS(Cart)= 0.00090735 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 6.63D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47280 0.00001 0.00037 -0.00026 0.00010 3.47291 R2 2.06487 -0.00001 -0.00001 -0.00002 -0.00003 2.06484 R3 2.06751 0.00000 -0.00002 0.00003 0.00001 2.06752 R4 2.06817 0.00000 -0.00008 0.00008 0.00000 2.06818 R5 3.47280 0.00001 0.00037 -0.00026 0.00010 3.47291 R6 2.85612 -0.00003 -0.00006 0.00001 -0.00004 2.85607 R7 2.06487 -0.00001 -0.00001 -0.00002 -0.00003 2.06484 R8 2.06817 0.00000 -0.00008 0.00008 0.00000 2.06818 R9 2.06751 0.00000 -0.00002 0.00003 0.00001 2.06752 A1 1.86714 0.00003 0.00038 -0.00023 0.00015 1.86729 A2 1.91195 -0.00004 -0.00111 0.00053 -0.00058 1.91137 A3 1.91875 0.00005 0.00022 0.00029 0.00051 1.91926 A4 1.91167 -0.00001 0.00011 -0.00027 -0.00016 1.91151 A5 1.91621 -0.00001 0.00012 -0.00001 0.00012 1.91633 A6 1.93682 -0.00001 0.00028 -0.00031 -0.00004 1.93678 A7 1.67147 0.00014 -0.00039 0.00081 0.00042 1.67188 A8 1.87671 -0.00003 -0.00047 0.00037 -0.00010 1.87661 A9 1.87671 -0.00003 -0.00047 0.00037 -0.00010 1.87661 A10 1.86714 0.00003 0.00038 -0.00023 0.00015 1.86729 A11 1.91875 0.00005 0.00022 0.00029 0.00051 1.91926 A12 1.91195 -0.00004 -0.00111 0.00053 -0.00058 1.91137 A13 1.91621 -0.00001 0.00012 -0.00001 0.00012 1.91633 A14 1.91167 -0.00001 0.00011 -0.00027 -0.00016 1.91151 A15 1.93682 -0.00001 0.00028 -0.00031 -0.00004 1.93678 D1 -3.09535 0.00001 -0.00032 -0.00070 -0.00102 -3.09637 D2 -1.16769 0.00002 -0.00108 0.00008 -0.00100 -1.16869 D3 -1.02467 -0.00002 -0.00058 -0.00086 -0.00143 -1.02610 D4 0.90300 -0.00000 -0.00133 -0.00008 -0.00141 0.90158 D5 1.10800 -0.00003 -0.00081 -0.00072 -0.00153 1.10648 D6 3.03567 -0.00001 -0.00157 0.00006 -0.00151 3.03416 D7 3.09535 -0.00001 0.00032 0.00070 0.00102 3.09637 D8 -1.10800 0.00003 0.00081 0.00072 0.00153 -1.10648 D9 1.02467 0.00002 0.00058 0.00086 0.00143 1.02610 D10 1.16769 -0.00002 0.00108 -0.00008 0.00100 1.16869 D11 -3.03567 0.00001 0.00157 -0.00006 0.00151 -3.03416 D12 -0.90300 0.00000 0.00133 0.00008 0.00141 -0.90158 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002067 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-1.357115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057042 0.009660 0.079723 2 16 0 -0.161611 -0.015630 1.904276 3 6 0 1.631479 0.009660 2.306313 4 1 0 1.714014 0.045387 3.395271 5 1 0 2.112176 -0.897738 1.927708 6 1 0 2.090044 0.904648 1.875346 7 8 0 -0.738243 1.320587 2.312017 8 1 0 -0.942126 0.045387 -0.361078 9 1 0 0.616216 0.904648 -0.208961 10 1 0 0.574226 -0.897738 -0.247281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837783 0.000000 3 C 2.727005 1.837783 0.000000 4 H 3.706709 2.396822 1.092665 0.000000 5 H 2.908951 2.439011 1.094432 1.789346 0.000000 6 H 2.856285 2.432632 1.094083 1.786029 1.803282 7 O 2.708163 1.511368 2.708163 2.968693 3.632292 8 H 1.092665 2.396822 3.706709 4.600568 3.931512 9 H 1.094083 2.432632 2.856285 3.864450 3.170465 10 H 1.094432 2.439011 2.908951 3.931512 2.663807 6 7 8 9 10 6 H 0.000000 7 O 2.891867 0.000000 8 H 3.864450 2.968693 0.000000 9 H 2.552745 2.891867 1.786029 0.000000 10 H 3.170465 3.632292 1.789346 1.803282 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 -0.257677 -0.801316 -1.363502 2 16 0 -0.257677 0.430880 0.000000 3 6 0 -0.257677 -0.801316 1.363502 4 1 0 -0.210437 -0.240847 2.300284 5 1 0 -1.177426 -1.393639 1.331903 6 1 0 0.624331 -1.442789 1.276372 7 8 0 1.092753 1.109533 0.000000 8 1 0 -0.210437 -0.240847 -2.300284 9 1 0 0.624331 -1.442789 -1.276372 10 1 0 -1.177426 -1.393639 -1.331903 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7518736 6.7164011 4.0532883 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6320180567 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= 76 RedAO= T EigKep= 4.97D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000084 Ang= -0.01 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') Keep R1 ints in memory in symmetry-blocked form, NReq=9700019. 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) = -553.186935765 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0051 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 -0.000008050 -0.000011577 0.000031694 2 16 0.000004438 -0.000019734 -0.000003138 3 6 -0.000032565 -0.000011577 -0.000002975 4 1 0.000000273 0.000006931 0.000001624 5 1 0.000003322 0.000010395 -0.000002052 6 1 0.000010948 0.000004204 0.000000563 7 8 0.000016915 -0.000000173 -0.000011960 8 1 -0.000001440 0.000006931 -0.000000798 9 1 0.000003118 0.000004204 -0.000010509 10 1 0.000003042 0.000010395 -0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032565 RMS 0.000011370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018054 RMS 0.000008774 Search for a local minimum. Step number 8 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 8 DE= -1.46D-07 DEPred=-1.36D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.79D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00365 0.00503 0.05725 0.07313 0.07480 Eigenvalues --- 0.07707 0.08855 0.12306 0.15001 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.17093 0.20353 Eigenvalues --- 0.26921 0.31895 0.34813 0.34813 0.34813 Eigenvalues --- 0.34844 0.35087 0.35487 0.63931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.41456375D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04117 0.00067 -0.06151 0.01967 Iteration 1 RMS(Cart)= 0.00012706 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.85D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47291 -0.00002 0.00003 -0.00013 -0.00010 3.47281 R2 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R3 2.06752 0.00001 0.00000 0.00002 0.00002 2.06754 R4 2.06818 -0.00001 -0.00001 -0.00000 -0.00001 2.06816 R5 3.47291 -0.00002 0.00003 -0.00013 -0.00010 3.47281 R6 2.85607 -0.00001 -0.00001 0.00000 -0.00001 2.85606 R7 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R8 2.06818 -0.00001 -0.00001 -0.00000 -0.00001 2.06816 R9 2.06752 0.00001 0.00000 0.00002 0.00002 2.06754 A1 1.86729 -0.00000 0.00007 -0.00007 -0.00000 1.86729 A2 1.91137 0.00001 -0.00005 0.00004 -0.00001 1.91136 A3 1.91926 0.00001 0.00000 0.00010 0.00011 1.91936 A4 1.91151 -0.00001 -0.00002 -0.00004 -0.00007 1.91145 A5 1.91633 0.00000 0.00001 0.00004 0.00005 1.91637 A6 1.93678 -0.00001 -0.00001 -0.00006 -0.00007 1.93671 A7 1.67188 0.00001 0.00006 -0.00000 0.00006 1.67194 A8 1.87661 -0.00001 -0.00009 -0.00004 -0.00013 1.87648 A9 1.87661 -0.00001 -0.00009 -0.00004 -0.00013 1.87648 A10 1.86729 -0.00000 0.00007 -0.00007 -0.00000 1.86729 A11 1.91926 0.00001 0.00000 0.00010 0.00011 1.91936 A12 1.91137 0.00001 -0.00005 0.00004 -0.00001 1.91136 A13 1.91633 0.00000 0.00001 0.00004 0.00005 1.91637 A14 1.91151 -0.00001 -0.00002 -0.00004 -0.00007 1.91145 A15 1.93678 -0.00001 -0.00001 -0.00006 -0.00007 1.93671 D1 -3.09637 0.00001 -0.00008 0.00008 0.00000 -3.09637 D2 -1.16869 -0.00000 -0.00016 0.00002 -0.00014 -1.16883 D3 -1.02610 0.00001 -0.00009 0.00001 -0.00008 -1.02618 D4 0.90158 -0.00001 -0.00018 -0.00005 -0.00023 0.90135 D5 1.10648 0.00000 -0.00013 0.00002 -0.00011 1.10637 D6 3.03416 -0.00001 -0.00022 -0.00004 -0.00025 3.03390 D7 3.09637 -0.00001 0.00008 -0.00008 -0.00000 3.09637 D8 -1.10648 -0.00000 0.00013 -0.00002 0.00011 -1.10637 D9 1.02610 -0.00001 0.00009 -0.00001 0.00008 1.02618 D10 1.16869 0.00000 0.00016 -0.00002 0.00014 1.16883 D11 -3.03416 0.00001 0.00022 0.00004 0.00025 -3.03390 D12 -0.90158 0.00001 0.00018 0.00005 0.00023 -0.90135 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.038655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8378 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8378 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5114 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0944 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 106.9878 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5132 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9654 -DE/DX = 0.0 ! ! A4 A(8,1,9) 109.5217 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.7975 -DE/DX = 0.0 ! ! A6 A(9,1,10) 110.9694 -DE/DX = 0.0 ! ! A7 A(1,2,3) 95.7918 -DE/DX = 0.0 ! ! A8 A(1,2,7) 107.5217 -DE/DX = 0.0 ! ! A9 A(3,2,7) 107.5217 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9878 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.9654 -DE/DX = 0.0 ! ! A12 A(2,3,6) 109.5132 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7975 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.5217 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.9694 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.409 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -66.9608 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.7913 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 51.6568 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.3964 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 173.8445 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.409 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -63.3964 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.7913 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 66.9608 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -173.8445 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -51.6568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057042 0.009660 0.079723 2 16 0 -0.161611 -0.015630 1.904276 3 6 0 1.631479 0.009660 2.306313 4 1 0 1.714014 0.045387 3.395271 5 1 0 2.112176 -0.897738 1.927708 6 1 0 2.090044 0.904648 1.875346 7 8 0 -0.738243 1.320587 2.312017 8 1 0 -0.942126 0.045387 -0.361078 9 1 0 0.616216 0.904648 -0.208961 10 1 0 0.574226 -0.897738 -0.247281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837783 0.000000 3 C 2.727005 1.837783 0.000000 4 H 3.706709 2.396822 1.092665 0.000000 5 H 2.908951 2.439011 1.094432 1.789346 0.000000 6 H 2.856285 2.432632 1.094083 1.786029 1.803282 7 O 2.708163 1.511368 2.708163 2.968693 3.632292 8 H 1.092665 2.396822 3.706709 4.600568 3.931512 9 H 1.094083 2.432632 2.856285 3.864450 3.170465 10 H 1.094432 2.439011 2.908951 3.931512 2.663807 6 7 8 9 10 6 H 0.000000 7 O 2.891867 0.000000 8 H 3.864450 2.968693 0.000000 9 H 2.552745 2.891867 1.786029 0.000000 10 H 3.170465 3.632292 1.789346 1.803282 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 -0.257677 -0.801316 -1.363502 2 16 0 -0.257677 0.430880 0.000000 3 6 0 -0.257677 -0.801316 1.363502 4 1 0 -0.210437 -0.240847 2.300284 5 1 0 -1.177426 -1.393639 1.331903 6 1 0 0.624331 -1.442789 1.276372 7 8 0 1.092753 1.109533 0.000000 8 1 0 -0.210437 -0.240847 -2.300284 9 1 0 0.624331 -1.442789 -1.276372 10 1 0 -1.177426 -1.393639 -1.331903 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7518736 6.7164011 4.0532883 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.98512 -19.09936 -10.21397 -10.21397 -8.03218 Alpha occ. eigenvalues -- -5.99614 -5.99545 -5.98946 -0.99681 -0.78777 Alpha occ. eigenvalues -- -0.72024 -0.60411 -0.46555 -0.45675 -0.45500 Alpha occ. eigenvalues -- -0.42585 -0.39718 -0.39170 -0.35043 -0.26012 Alpha occ. eigenvalues -- -0.22241 Alpha virt. eigenvalues -- 0.04268 0.04849 0.07938 0.09665 0.12075 Alpha virt. eigenvalues -- 0.13786 0.14707 0.16198 0.17717 0.33732 Alpha virt. eigenvalues -- 0.36079 0.42673 0.43311 0.47028 0.50923 Alpha virt. eigenvalues -- 0.56105 0.56793 0.61891 0.73914 0.77487 Alpha virt. eigenvalues -- 0.79703 0.81921 0.84405 0.85035 0.88578 Alpha virt. eigenvalues -- 0.89011 0.89581 0.90581 0.92846 0.99368 Alpha virt. eigenvalues -- 1.06980 1.08671 1.15383 1.22758 1.30895 Alpha virt. eigenvalues -- 1.50116 1.64641 1.67246 1.72576 1.76156 Alpha virt. eigenvalues -- 1.86608 1.87690 2.04803 2.06749 2.09644 Alpha virt. eigenvalues -- 2.16802 2.20068 2.22424 2.23861 2.25691 Alpha virt. eigenvalues -- 2.75747 3.81192 3.91439 4.18695 4.19992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630919 0.023230 0.003306 0.004117 -0.000943 -0.014456 2 S 0.023230 14.924535 0.023230 -0.031547 0.006055 -0.005796 3 C 0.003306 0.023230 5.630919 0.372774 0.313929 0.343351 4 H 0.004117 -0.031547 0.372774 0.503701 -0.022620 -0.025800 5 H -0.000943 0.006055 0.313929 -0.022620 0.550491 -0.022077 6 H -0.014456 -0.005796 0.343351 -0.025800 -0.022077 0.522113 7 O -0.048931 0.341372 -0.048931 0.000973 0.001781 0.002077 8 H 0.372774 -0.031547 0.004117 -0.000074 -0.000085 -0.000056 9 H 0.343351 -0.005796 -0.014456 -0.000056 0.000446 0.007027 10 H 0.313929 0.006055 -0.000943 -0.000085 0.000236 0.000446 7 8 9 10 1 C -0.048931 0.372774 0.343351 0.313929 2 S 0.341372 -0.031547 -0.005796 0.006055 3 C -0.048931 0.004117 -0.014456 -0.000943 4 H 0.000973 -0.000074 -0.000056 -0.000085 5 H 0.001781 -0.000085 0.000446 0.000236 6 H 0.002077 -0.000056 0.007027 0.000446 7 O 8.371594 0.000973 0.002077 0.001781 8 H 0.000973 0.503701 -0.025800 -0.022620 9 H 0.002077 -0.025800 0.522113 -0.022077 10 H 0.001781 -0.022620 -0.022077 0.550491 Mulliken charges: 1 1 C -0.627296 2 S 0.750210 3 C -0.627296 4 H 0.198616 5 H 0.172788 6 H 0.193170 7 O -0.624767 8 H 0.198616 9 H 0.193170 10 H 0.172788 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062721 2 S 0.750210 3 C -0.062721 7 O -0.624767 Electronic spatial extent (au): = 370.1809 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4297 Y= -3.0856 Z= -0.0000 Tot= 3.9274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7680 YY= -33.8755 ZZ= -28.4862 XY= -2.2889 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3914 YY= -1.4990 ZZ= 3.8904 XY= -2.2889 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5004 YYY= -0.2511 ZZZ= -0.0000 XYY= -2.0880 XXY= -4.5202 XXZ= -0.0000 XZZ= 0.0794 YZZ= 2.2608 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.4641 YYYY= -167.5371 ZZZZ= -208.1770 XXXY= -26.1205 XXXZ= -0.0000 YYYX= -29.6081 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.8759 XXZZ= -53.5894 YYZZ= -64.8002 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -8.9225 N-N= 1.816320180567D+02 E-N=-1.670591230077D+03 KE= 5.503987017051D+02 Symmetry A' KE= 4.691954300349D+02 Symmetry A" KE= 8.120327167024D+01 B after Tr= 0.086139 0.058717 -0.060910 Rot= 0.999982 -0.003483 0.000000 -0.004926 Ang= -0.69 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=1.83778254 B2=1.83778254 B3=1.09266547 B4=1.09443243 B5=1.0940832 B6=1.51136765 B7=1.09266547 B8=1.0940832 B9=1.09443243 A1=95.79182095 A2=106.98777553 A3=109.96537961 A4=109.5132233 A5=107.52171537 A6=106.98777553 A7=109.5132233 A8=109.96537961 D1=177.40896914 D2=-63.39641611 D3=58.79133673 D4=110.44812348 D5=-177.40896914 D6=-58.79133673 D7=63.39641611 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C2H6O1S1\ZDANOVSKAIA\22-Aug -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\DMSO C2H6OS\\0, 1\C,0.0570419053,0.0096595433,0.0797228341\S,-0.1616112928,-0.01562995 49,1.9042764415\C,1.6314787463,0.0096595365,2.3063127572\H,1.714013541 9,0.0453869749,3.3952706929\H,2.1121759546,-0.8977383008,1.9277078132\ H,2.0900440603,0.9046476896,1.8753462875\O,-0.7382429335,1.3205871292, 2.3120165909\H,-0.9421258858,0.0453869863,-0.3610776913\H,0.6162160954 ,0.9046476959,-0.2089611991\H,0.5742264684,-0.8977382942,-0.2472811981 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-553.1869358\RMSD=7.435e-09\R MSF=1.137e-05\Dipole=1.0070051,-0.9307903,-0.7120601\Quadrupole=0.1744 258,-1.7078341,1.5334083,1.3993831,1.9218916,-0.9895133\PG=CS [SG(O1S1 ),X(C2H6)]\\@ The archive entry for this job was punched. "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 2 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 20:13:29 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/513724/Gau-9989.chk" ----------- DMSO C2H6OS ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0570419053,0.0096595433,0.0797228341 S,0,-0.1616112928,-0.0156299549,1.9042764415 C,0,1.6314787463,0.0096595365,2.3063127572 H,0,1.7140135419,0.0453869749,3.3952706929 H,0,2.1121759546,-0.8977383008,1.9277078132 H,0,2.0900440603,0.9046476896,1.8753462875 O,0,-0.7382429335,1.3205871292,2.3120165909 H,0,-0.9421258858,0.0453869863,-0.3610776913 H,0,0.6162160954,0.9046476959,-0.2089611991 H,0,0.5742264684,-0.8977382942,-0.2472811981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8378 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8378 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5114 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0944 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 106.9878 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5132 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.9654 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 109.5217 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 109.7975 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 110.9694 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 95.7918 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 107.5217 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 107.5217 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9878 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.9654 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 109.5132 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.7975 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.5217 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 110.9694 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -177.409 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -66.9608 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -58.7913 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 51.6568 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 63.3964 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) 173.8445 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.409 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -63.3964 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.7913 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 66.9608 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) -173.8445 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -51.6568 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 0.057042 0.009660 0.079723 2 16 0 -0.161611 -0.015630 1.904276 3 6 0 1.631479 0.009660 2.306313 4 1 0 1.714014 0.045387 3.395271 5 1 0 2.112176 -0.897738 1.927708 6 1 0 2.090044 0.904648 1.875346 7 8 0 -0.738243 1.320587 2.312017 8 1 0 -0.942126 0.045387 -0.361078 9 1 0 0.616216 0.904648 -0.208961 10 1 0 0.574226 -0.897738 -0.247281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837783 0.000000 3 C 2.727005 1.837783 0.000000 4 H 3.706709 2.396822 1.092665 0.000000 5 H 2.908951 2.439011 1.094432 1.789346 0.000000 6 H 2.856285 2.432632 1.094083 1.786029 1.803282 7 O 2.708163 1.511368 2.708163 2.968693 3.632292 8 H 1.092665 2.396822 3.706709 4.600568 3.931512 9 H 1.094083 2.432632 2.856285 3.864450 3.170465 10 H 1.094432 2.439011 2.908951 3.931512 2.663807 6 7 8 9 10 6 H 0.000000 7 O 2.891867 0.000000 8 H 3.864450 2.968693 0.000000 9 H 2.552745 2.891867 1.786029 0.000000 10 H 3.170465 3.632292 1.789346 1.803282 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 -0.257677 -0.801316 -1.363502 2 16 0 -0.257677 0.430880 0.000000 3 6 0 -0.257677 -0.801316 1.363502 4 1 0 -0.210437 -0.240847 2.300284 5 1 0 -1.177426 -1.393639 1.331903 6 1 0 0.624331 -1.442789 1.276372 7 8 0 1.092753 1.109533 0.000000 8 1 0 -0.210437 -0.240847 -2.300284 9 1 0 0.624331 -1.442789 -1.276372 10 1 0 -1.177426 -1.393639 -1.331903 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7518736 6.7164011 4.0532883 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6320180567 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= 76 RedAO= T EigKep= 4.97D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513724/Gau-9989.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') Keep R1 ints in memory in symmetry-blocked form, NReq=9700019. 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) = -553.186935765 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 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=9688653. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.50D-15 4.76D-09 XBig12= 3.41D+01 2.79D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.50D-15 4.76D-09 XBig12= 1.03D+01 1.00D+00. 21 vectors produced by pass 2 Test12= 5.50D-15 4.76D-09 XBig12= 3.44D-01 1.76D-01. 21 vectors produced by pass 3 Test12= 5.50D-15 4.76D-09 XBig12= 1.64D-03 9.76D-03. 21 vectors produced by pass 4 Test12= 5.50D-15 4.76D-09 XBig12= 2.65D-06 3.53D-04. 17 vectors produced by pass 5 Test12= 5.50D-15 4.76D-09 XBig12= 2.25D-09 8.51D-06. 3 vectors produced by pass 6 Test12= 5.50D-15 4.76D-09 XBig12= 2.11D-12 2.58D-07. 2 vectors produced by pass 7 Test12= 5.50D-15 4.76D-09 XBig12= 1.78D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 127 with 21 vectors. Isotropic polarizability for W= 0.000000 42.56 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.98512 -19.09936 -10.21397 -10.21397 -8.03218 Alpha occ. eigenvalues -- -5.99614 -5.99545 -5.98946 -0.99681 -0.78777 Alpha occ. eigenvalues -- -0.72024 -0.60411 -0.46555 -0.45675 -0.45500 Alpha occ. eigenvalues -- -0.42585 -0.39718 -0.39170 -0.35043 -0.26012 Alpha occ. eigenvalues -- -0.22241 Alpha virt. eigenvalues -- 0.04268 0.04849 0.07938 0.09665 0.12075 Alpha virt. eigenvalues -- 0.13786 0.14707 0.16198 0.17717 0.33732 Alpha virt. eigenvalues -- 0.36079 0.42673 0.43311 0.47028 0.50923 Alpha virt. eigenvalues -- 0.56105 0.56793 0.61891 0.73914 0.77487 Alpha virt. eigenvalues -- 0.79703 0.81921 0.84405 0.85035 0.88578 Alpha virt. eigenvalues -- 0.89011 0.89581 0.90581 0.92846 0.99368 Alpha virt. eigenvalues -- 1.06980 1.08671 1.15383 1.22758 1.30895 Alpha virt. eigenvalues -- 1.50116 1.64641 1.67246 1.72576 1.76156 Alpha virt. eigenvalues -- 1.86608 1.87690 2.04803 2.06749 2.09644 Alpha virt. eigenvalues -- 2.16802 2.20068 2.22424 2.23861 2.25691 Alpha virt. eigenvalues -- 2.75747 3.81192 3.91439 4.18695 4.19992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630920 0.023230 0.003306 0.004117 -0.000943 -0.014456 2 S 0.023230 14.924534 0.023230 -0.031547 0.006055 -0.005796 3 C 0.003306 0.023230 5.630920 0.372774 0.313929 0.343351 4 H 0.004117 -0.031547 0.372774 0.503701 -0.022620 -0.025800 5 H -0.000943 0.006055 0.313929 -0.022620 0.550491 -0.022077 6 H -0.014456 -0.005796 0.343351 -0.025800 -0.022077 0.522113 7 O -0.048931 0.341372 -0.048931 0.000973 0.001781 0.002077 8 H 0.372774 -0.031547 0.004117 -0.000074 -0.000085 -0.000056 9 H 0.343351 -0.005796 -0.014456 -0.000056 0.000446 0.007027 10 H 0.313929 0.006055 -0.000943 -0.000085 0.000236 0.000446 7 8 9 10 1 C -0.048931 0.372774 0.343351 0.313929 2 S 0.341372 -0.031547 -0.005796 0.006055 3 C -0.048931 0.004117 -0.014456 -0.000943 4 H 0.000973 -0.000074 -0.000056 -0.000085 5 H 0.001781 -0.000085 0.000446 0.000236 6 H 0.002077 -0.000056 0.007027 0.000446 7 O 8.371594 0.000973 0.002077 0.001781 8 H 0.000973 0.503701 -0.025800 -0.022620 9 H 0.002077 -0.025800 0.522113 -0.022077 10 H 0.001781 -0.022620 -0.022077 0.550491 Mulliken charges: 1 1 C -0.627296 2 S 0.750211 3 C -0.627296 4 H 0.198617 5 H 0.172788 6 H 0.193170 7 O -0.624767 8 H 0.198617 9 H 0.193170 10 H 0.172788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062722 2 S 0.750211 3 C -0.062722 7 O -0.624767 APT charges: 1 1 C -0.117089 2 S 0.848667 3 C -0.117089 4 H 0.026833 5 H -0.001823 6 H -0.001069 7 O -0.662371 8 H 0.026833 9 H -0.001069 10 H -0.001823 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093148 2 S 0.848667 3 C -0.093148 7 O -0.662371 Electronic spatial extent (au): = 370.1809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4297 Y= -3.0856 Z= -0.0000 Tot= 3.9274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7680 YY= -33.8756 ZZ= -28.4862 XY= -2.2889 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3914 YY= -1.4990 ZZ= 3.8904 XY= -2.2889 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5004 YYY= -0.2511 ZZZ= -0.0000 XYY= -2.0880 XXY= -4.5202 XXZ= -0.0000 XZZ= 0.0794 YZZ= 2.2608 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.4641 YYYY= -167.5371 ZZZZ= -208.1770 XXXY= -26.1205 XXXZ= -0.0000 YYYX= -29.6081 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -43.8759 XXZZ= -53.5894 YYZZ= -64.8002 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -8.9225 N-N= 1.816320180567D+02 E-N=-1.670591226795D+03 KE= 5.503987007798D+02 Symmetry A' KE= 4.691954291860D+02 Symmetry A" KE= 8.120327159383D+01 Exact polarizability: 37.959 5.763 42.671 -0.000 0.000 47.047 Approx polarizability: 61.650 14.751 65.841 0.000 0.000 62.438 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 --- 0.0018 0.0029 0.0043 3.7917 5.5436 9.6017 Low frequencies --- 178.9910 226.8171 283.6001 Diagonal vibrational polarizability: 2.0646168 4.4771568 3.8268292 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 -- 178.9908 226.8170 283.6001 Red. masses -- 1.0307 1.0601 2.5877 Frc consts -- 0.0195 0.0321 0.1226 IR Inten -- 0.0000 0.4911 0.6629 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 -0.06 -0.13 0.16 2 16 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.05 0.07 0.00 3 6 -0.03 -0.00 -0.00 0.02 -0.01 -0.00 -0.06 -0.13 -0.16 4 1 0.35 0.00 -0.03 0.42 -0.01 -0.02 -0.13 -0.37 -0.02 5 1 -0.23 0.29 0.22 -0.17 0.26 0.24 -0.09 -0.07 -0.42 6 1 -0.26 -0.29 -0.17 -0.20 -0.28 -0.21 -0.10 -0.18 -0.23 7 8 0.00 0.00 0.00 -0.03 0.04 -0.00 0.02 0.14 -0.00 8 1 -0.35 -0.00 -0.03 0.42 -0.01 0.02 -0.13 -0.37 0.02 9 1 0.26 0.29 -0.17 -0.20 -0.28 0.21 -0.10 -0.18 0.23 10 1 0.23 -0.29 0.22 -0.17 0.26 -0.24 -0.09 -0.07 0.42 4 5 6 A" A' A' Frequencies -- 296.1965 360.7303 634.5170 Red. masses -- 4.1419 3.1642 4.7240 Frc consts -- 0.2141 0.2426 1.1206 IR Inten -- 7.1000 7.4562 10.0909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.12 -0.07 -0.09 -0.01 -0.13 -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 -0.09 -0.01 0.13 -0.01 -0.20 0.27 4 1 0.32 0.27 -0.16 -0.27 0.13 0.06 0.07 -0.29 0.32 5 1 0.19 0.03 0.23 -0.19 0.15 -0.02 0.04 -0.29 0.27 6 1 0.19 0.21 -0.17 -0.19 -0.19 0.46 0.04 -0.10 0.06 7 8 0.00 0.00 0.35 -0.04 0.22 0.00 0.07 0.02 0.00 8 1 -0.32 -0.27 -0.16 -0.27 0.13 -0.06 0.07 -0.29 -0.32 9 1 -0.19 -0.21 -0.17 -0.19 -0.19 -0.46 0.04 -0.10 -0.06 10 1 -0.19 -0.03 0.23 -0.19 0.15 0.02 0.04 -0.29 -0.27 7 8 9 A" A" A" Frequencies -- 664.4444 905.1092 944.7537 Red. masses -- 4.2928 1.1834 1.3651 Frc consts -- 1.1166 0.5712 0.7179 IR Inten -- 20.4425 2.1611 5.8358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.21 -0.20 -0.03 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 0.02 0.21 -0.20 0.03 -0.06 -0.06 -0.10 -0.00 -0.04 4 1 -0.08 0.02 -0.08 -0.09 0.39 -0.31 0.17 0.13 -0.13 5 1 -0.06 0.35 -0.46 -0.06 0.06 0.17 0.08 -0.30 0.39 6 1 -0.07 0.08 -0.17 0.01 -0.14 0.42 0.11 0.31 -0.25 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 -0.31 -0.17 -0.13 -0.13 9 1 0.07 -0.08 -0.17 -0.01 0.14 0.42 -0.11 -0.31 -0.25 10 1 0.06 -0.35 -0.46 0.06 -0.06 0.17 -0.08 0.30 0.39 10 11 12 A' A' A' Frequencies -- 972.0540 1038.8231 1102.3410 Red. masses -- 1.5966 1.3696 6.9307 Frc consts -- 0.8889 0.8708 4.9620 IR Inten -- 12.9341 22.8998 111.4199 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 0.01 -0.02 2 16 0.00 -0.04 0.00 -0.02 0.05 -0.00 -0.26 -0.10 0.00 3 6 -0.10 -0.02 -0.03 0.03 -0.08 -0.07 0.09 0.01 0.02 4 1 0.17 0.15 -0.14 -0.08 0.37 -0.33 -0.18 -0.08 0.08 5 1 0.08 -0.33 0.40 -0.06 0.04 0.20 -0.09 0.30 -0.35 6 1 0.11 0.29 -0.21 0.03 -0.15 0.41 -0.09 -0.23 0.12 7 8 0.10 0.09 -0.00 0.01 -0.01 0.00 0.43 0.18 -0.00 8 1 0.17 0.15 0.14 -0.08 0.37 0.33 -0.18 -0.08 -0.08 9 1 0.11 0.29 0.21 0.03 -0.15 -0.41 -0.09 -0.23 -0.12 10 1 0.08 -0.33 -0.40 -0.06 0.04 -0.20 -0.09 0.30 0.35 13 14 15 A" A' A" Frequencies -- 1347.3866 1370.8228 1470.8607 Red. masses -- 1.1914 1.1863 1.0549 Frc consts -- 1.2743 1.3135 1.3446 IR Inten -- 0.7662 6.5056 9.3779 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 0.00 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 -0.19 0.02 0.34 -0.19 -0.17 -0.23 0.11 5 1 -0.15 0.21 -0.33 -0.16 0.22 -0.32 -0.25 0.36 0.26 6 1 0.14 0.20 -0.31 0.15 0.22 -0.30 0.24 0.29 0.05 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 -0.19 0.02 0.34 0.19 0.17 0.23 0.11 9 1 -0.14 -0.20 -0.31 0.15 0.22 0.30 -0.24 -0.29 0.05 10 1 0.15 -0.21 -0.33 -0.16 0.22 0.32 0.25 -0.36 0.26 16 17 18 A' A" A' Frequencies -- 1483.8384 1488.8612 1506.8314 Red. masses -- 1.0478 1.0543 1.0517 Frc consts -- 1.3593 1.3770 1.4070 IR Inten -- 3.0949 0.4640 19.9456 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 -0.00 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 -0.14 -0.25 0.12 0.49 -0.10 0.02 0.50 -0.10 0.03 5 1 -0.24 0.35 0.27 -0.04 0.02 -0.24 -0.03 0.01 -0.25 6 1 0.24 0.29 0.06 0.15 0.18 0.36 0.13 0.16 0.37 7 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.14 -0.25 -0.12 -0.49 0.10 0.02 0.50 -0.10 -0.03 9 1 0.24 0.29 -0.06 -0.15 -0.18 0.36 0.13 0.16 -0.37 10 1 -0.24 0.35 -0.27 0.04 -0.02 -0.24 -0.03 0.01 0.25 19 20 21 A" A' A" Frequencies -- 3059.8719 3062.3012 3156.2541 Red. masses -- 1.0299 1.0296 1.1074 Frc consts -- 5.6812 5.6886 6.4999 IR Inten -- 4.6286 7.2525 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.02 -0.02 0.07 0.00 -0.00 2 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.03 0.02 0.00 -0.02 0.02 -0.07 -0.00 -0.00 4 1 -0.01 -0.18 -0.28 -0.01 -0.19 -0.30 -0.01 0.03 0.05 5 1 0.38 0.24 0.02 0.36 0.23 0.02 0.42 0.28 0.02 6 1 -0.35 0.25 0.05 -0.36 0.25 0.04 0.39 -0.29 -0.05 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 0.01 0.18 -0.28 -0.01 -0.19 0.30 0.01 -0.03 0.05 9 1 0.35 -0.25 0.05 -0.36 0.25 -0.04 -0.39 0.29 -0.05 10 1 -0.38 -0.24 0.02 0.36 0.23 -0.02 -0.42 -0.28 0.02 22 23 24 A' A" A' Frequencies -- 3160.3424 3168.1209 3168.6054 Red. masses -- 1.1069 1.1049 1.1054 Frc consts -- 6.5138 6.5342 6.5388 IR Inten -- 14.3708 3.2767 4.7227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.00 -0.00 0.05 -0.05 -0.00 -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 0.00 -0.05 -0.05 -0.00 -0.05 -0.05 4 1 -0.01 -0.00 -0.01 0.03 0.32 0.53 0.03 0.32 0.52 5 1 0.42 0.27 0.02 0.17 0.10 0.00 0.21 0.13 0.00 6 1 0.40 -0.29 -0.05 -0.22 0.15 0.02 -0.20 0.13 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.00 0.01 -0.03 -0.32 0.53 0.03 0.32 -0.52 9 1 0.40 -0.29 0.05 0.22 -0.15 0.02 -0.20 0.13 -0.01 10 1 0.42 0.27 -0.02 -0.17 -0.10 0.00 0.21 0.13 -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 -- 267.294872 268.706584 445.253598 X 0.525278 -0.000000 0.850931 Y 0.850931 -0.000000 -0.525278 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32404 0.32234 0.19453 Rotational constants (GHZ): 6.75187 6.71640 4.05329 Zero-point vibrational energy 209660.4 (Joules/Mol) 50.11003 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 257.53 326.34 408.04 426.16 519.01 (Kelvin) 912.93 955.99 1302.25 1359.29 1398.57 1494.63 1586.02 1938.59 1972.31 2116.24 2134.91 2142.14 2167.99 4402.47 4405.97 4541.15 4547.03 4558.22 4558.92 Zero-point correction= 0.079855 (Hartree/Particle) Thermal correction to Energy= 0.085522 Thermal correction to Enthalpy= 0.086466 Thermal correction to Gibbs Free Energy= 0.051496 Sum of electronic and zero-point Energies= -553.107080 Sum of electronic and thermal Energies= -553.101414 Sum of electronic and thermal Enthalpies= -553.100470 Sum of electronic and thermal Free Energies= -553.135440 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.666 18.942 73.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 24.973 Vibrational 51.888 12.980 9.650 Vibration 1 0.629 1.868 2.339 Vibration 2 0.650 1.800 1.904 Vibration 3 0.682 1.704 1.512 Vibration 4 0.690 1.681 1.438 Vibration 5 0.735 1.553 1.119 Q Log10(Q) Ln(Q) Total Bot 0.205810D-23 -23.686534 -54.540259 Total V=0 0.110758D+14 13.044373 30.035780 Vib (Bot) 0.118705D-35 -35.925530 -82.721589 Vib (Bot) 1 0.112252D+01 0.050193 0.115574 Vib (Bot) 2 0.869559D+00 -0.060701 -0.139769 Vib (Bot) 3 0.676638D+00 -0.169644 -0.390619 Vib (Bot) 4 0.643430D+00 -0.191499 -0.440943 Vib (Bot) 5 0.507862D+00 -0.294254 -0.677546 Vib (V=0) 0.638818D+01 0.805377 1.854450 Vib (V=0) 1 0.172884D+01 0.237755 0.547450 Vib (V=0) 2 0.150306D+01 0.176977 0.407504 Vib (V=0) 3 0.134133D+01 0.127536 0.293663 Vib (V=0) 4 0.131486D+01 0.118881 0.273732 Vib (V=0) 5 0.121269D+01 0.083749 0.192839 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.640153D+05 4.806284 11.066877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008053 -0.000011582 0.000031738 2 16 0.000004387 -0.000019660 -0.000003102 3 6 -0.000032607 -0.000011582 -0.000002987 4 1 0.000000282 0.000006934 0.000001627 5 1 0.000003334 0.000010391 -0.000002055 6 1 0.000010965 0.000004218 0.000000559 7 8 0.000016956 -0.000000260 -0.000011990 8 1 -0.000001440 0.000006934 -0.000000808 9 1 0.000003128 0.000004218 -0.000010524 10 1 0.000003049 0.000010391 -0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032607 RMS 0.000011379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018061 RMS 0.000008780 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 0.00357 0.05055 0.05146 0.05572 Eigenvalues --- 0.05716 0.07913 0.08545 0.11032 0.11210 Eigenvalues --- 0.12757 0.12895 0.15602 0.16026 0.17660 Eigenvalues --- 0.18903 0.31059 0.34405 0.34521 0.34548 Eigenvalues --- 0.34915 0.35217 0.35265 0.48384 Angle between quadratic step and forces= 36.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014360 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47291 -0.00002 0.00000 -0.00014 -0.00014 3.47277 R2 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R3 2.06752 0.00001 0.00000 0.00003 0.00003 2.06755 R4 2.06818 -0.00001 0.00000 -0.00002 -0.00002 2.06816 R5 3.47291 -0.00002 0.00000 -0.00014 -0.00014 3.47277 R6 2.85607 -0.00001 0.00000 -0.00000 -0.00000 2.85607 R7 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R8 2.06818 -0.00001 0.00000 -0.00002 -0.00002 2.06816 R9 2.06752 0.00001 0.00000 0.00003 0.00003 2.06755 A1 1.86729 -0.00000 0.00000 -0.00002 -0.00002 1.86727 A2 1.91137 0.00001 0.00000 0.00001 0.00001 1.91137 A3 1.91926 0.00001 0.00000 0.00015 0.00015 1.91941 A4 1.91151 -0.00001 0.00000 -0.00010 -0.00010 1.91142 A5 1.91633 0.00000 0.00000 0.00004 0.00004 1.91637 A6 1.93678 -0.00001 0.00000 -0.00009 -0.00009 1.93670 A7 1.67188 0.00001 0.00000 0.00008 0.00008 1.67196 A8 1.87661 -0.00001 0.00000 -0.00015 -0.00015 1.87646 A9 1.87661 -0.00001 0.00000 -0.00015 -0.00015 1.87646 A10 1.86729 -0.00000 0.00000 -0.00002 -0.00002 1.86727 A11 1.91926 0.00001 0.00000 0.00015 0.00015 1.91941 A12 1.91137 0.00001 0.00000 0.00001 0.00001 1.91137 A13 1.91633 0.00000 0.00000 0.00004 0.00004 1.91637 A14 1.91151 -0.00001 0.00000 -0.00010 -0.00010 1.91142 A15 1.93678 -0.00001 0.00000 -0.00009 -0.00009 1.93670 D1 -3.09637 0.00001 0.00000 0.00009 0.00009 -3.09628 D2 -1.16869 -0.00000 0.00000 -0.00007 -0.00007 -1.16875 D3 -1.02610 0.00001 0.00000 -0.00003 -0.00003 -1.02613 D4 0.90158 -0.00001 0.00000 -0.00019 -0.00019 0.90139 D5 1.10648 0.00000 0.00000 -0.00003 -0.00003 1.10644 D6 3.03416 -0.00001 0.00000 -0.00019 -0.00019 3.03397 D7 3.09637 -0.00001 0.00000 -0.00009 -0.00009 3.09628 D8 -1.10648 -0.00000 0.00000 0.00003 0.00003 -1.10644 D9 1.02610 -0.00001 0.00000 0.00003 0.00003 1.02613 D10 1.16869 0.00000 0.00000 0.00007 0.00007 1.16875 D11 -3.03416 0.00001 0.00000 0.00019 0.00019 -3.03397 D12 -0.90158 0.00001 0.00000 0.00019 0.00019 -0.90139 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.246541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8378 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8378 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5114 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0944 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 106.9878 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5132 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9654 -DE/DX = 0.0 ! ! A4 A(8,1,9) 109.5217 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.7975 -DE/DX = 0.0 ! ! A6 A(9,1,10) 110.9694 -DE/DX = 0.0 ! ! A7 A(1,2,3) 95.7918 -DE/DX = 0.0 ! ! A8 A(1,2,7) 107.5217 -DE/DX = 0.0 ! ! A9 A(3,2,7) 107.5217 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9878 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.9654 -DE/DX = 0.0 ! ! A12 A(2,3,6) 109.5132 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7975 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.5217 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.9694 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.409 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -66.9608 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.7913 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 51.6568 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.3964 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 173.8445 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.409 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -63.3964 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.7913 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 66.9608 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -173.8445 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -51.6568 -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 0.154514D+01 0.392735D+01 0.131002D+02 x 0.100700D+01 0.255955D+01 0.853774D+01 y -0.930791D+00 -0.236583D+01 -0.789157D+01 z -0.712059D+00 -0.180987D+01 -0.603709D+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 0.425587D+02 0.630654D+01 0.701698D+01 aniso 0.127128D+02 0.188384D+01 0.209606D+01 xx 0.442857D+02 0.656246D+01 0.730172D+01 yx -0.462271D+01 -0.685014D+00 -0.762181D+00 yy 0.377241D+02 0.559014D+01 0.621987D+01 zx 0.195234D+01 0.289306D+00 0.321897D+00 zy 0.326875D+01 0.484378D+00 0.538944D+00 zz 0.456662D+02 0.676703D+01 0.752934D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.17954291 0.04806520 -0.01017177 16 2.12072469 2.27204447 -1.83959880 6 5.03195373 1.78315188 -0.01017177 1 6.50185609 2.93012789 -0.89752236 1 4.74911001 2.39681190 1.94450959 1 5.57032025 -0.21148791 -0.08892843 8 2.52865189 1.13121941 -4.42595816 1 -1.68435969 0.00296560 -0.89752236 1 1.02798576 -1.83569995 -0.08892843 1 0.00915313 0.70193561 1.94450959 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.154514D+01 0.392735D+01 0.131002D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.154514D+01 0.392735D+01 0.131002D+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 0.425587D+02 0.630654D+01 0.701698D+01 aniso 0.127128D+02 0.188384D+01 0.209606D+01 xx 0.455858D+02 0.675512D+01 0.751608D+01 yx 0.408566D+01 0.605433D+00 0.673635D+00 yy 0.356206D+02 0.527843D+01 0.587304D+01 zx 0.316027D+00 0.468304D-01 0.521058D-01 zy -0.883814D+00 -0.130968D+00 -0.145721D+00 zz 0.464696D+02 0.688609D+01 0.766181D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C2H6O1S1\ZDANOVSKAIA\22-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\DMSO C2H6OS\\0,1\C,0.0570419053,0.0096595433,0.0797228341\S,- 0.1616112928,-0.0156299549,1.9042764415\C,1.6314787463,0.0096595365,2. 3063127572\H,1.7140135419,0.0453869749,3.3952706929\H,2.1121759546,-0. 8977383008,1.9277078132\H,2.0900440603,0.9046476896,1.8753462875\O,-0. 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MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 1 minutes 43.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 20:13:46 2020.