Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385435/Gau-59162.inp" -scrdir="/scratch/webmo-1704971/385435/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 59164. 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 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- CH2S thioformaldehyde --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.2002 B2 1.10752 B3 1.10752 A1 121.8645 A2 121.8645 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1075 estimate D2E/DX2 ! ! R3 R(1,4) 1.1075 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8645 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8645 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.271 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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= 20 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 1.200203 3 1 0 0.940615 0.000000 -0.584673 4 1 0 -0.940615 0.000000 -0.584673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.200203 0.000000 3 H 1.107519 2.017558 0.000000 4 H 1.107519 2.017558 1.881230 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.751413 2 16 0 0.000000 0.000000 0.448790 3 1 0 0.000000 0.940615 -1.336086 4 1 0 -0.000000 -0.940615 -1.336086 --------------------------------------------------------------------- Rotational constants (GHZ): 283.3859149 30.3315693 27.3989814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 56.7351114812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.03D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.216856394 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.9962 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.80030 -10.18904 -7.92055 -5.88233 -5.87931 Alpha occ. eigenvalues -- -5.86941 -0.92061 -0.56083 -0.51550 -0.41685 Alpha occ. eigenvalues -- -0.41180 -0.20567 Alpha virt. eigenvalues -- -0.04593 0.00576 0.02710 0.03753 0.04314 Alpha virt. eigenvalues -- 0.06555 0.08872 0.10865 0.13142 0.15119 Alpha virt. eigenvalues -- 0.16395 0.20000 0.30297 0.34015 0.34255 Alpha virt. eigenvalues -- 0.35942 0.40747 0.42166 0.42352 0.49445 Alpha virt. eigenvalues -- 0.52081 0.58167 0.60218 0.65512 0.69298 Alpha virt. eigenvalues -- 0.73391 0.83790 0.99261 1.07686 1.10890 Alpha virt. eigenvalues -- 1.12240 1.48231 1.63321 1.68693 1.69672 Alpha virt. eigenvalues -- 1.80911 1.81298 1.81894 2.09489 2.10479 Alpha virt. eigenvalues -- 2.13794 2.14236 2.19890 2.28627 2.32643 Alpha virt. eigenvalues -- 2.40964 2.70806 2.80329 2.81042 3.15613 Alpha virt. eigenvalues -- 3.19638 3.29462 3.38941 3.64747 3.99452 Alpha virt. eigenvalues -- 4.52297 8.14981 17.33515 17.37083 17.94150 Alpha virt. eigenvalues -- 24.13921 189.44087 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.270840 0.109577 0.375797 0.375797 2 S 0.109577 16.148728 -0.130202 -0.130202 3 H 0.375797 -0.130202 0.826227 -0.136778 4 H 0.375797 -0.130202 -0.136778 0.826227 Mulliken charges: 1 1 C -0.132012 2 S 0.002099 3 H 0.064957 4 H 0.064957 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002099 2 S 0.002099 Electronic spatial extent (au): = 85.7094 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.8531 Tot= 0.8531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2481 YY= -20.0044 ZZ= -19.6308 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0464 YY= -0.7100 ZZ= -0.3364 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5244 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7897 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.5845 YYYY= -36.0908 ZZZZ= -79.3171 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -9.7514 XXZZ= -16.1346 YYZZ= -20.4852 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.673511148120D+01 E-N=-1.153166919898D+03 KE= 4.388859804224D+02 Symmetry A1 KE= 3.594197214036D+02 Symmetry A2 KE= 6.897448992019D-35 Symmetry B1 KE= 3.840920767713D+01 Symmetry B2 KE= 4.105705134162D+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 0.000000000 0.000000000 -1.027635813 2 16 -0.000000000 0.000000000 1.074119307 3 1 -0.007005922 -0.000000000 -0.023241747 4 1 0.007005922 -0.000000000 -0.023241747 ------------------------------------------------------------------- Cartesian Forces: Max 1.074119307 RMS 0.429238295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.074119307 RMS 0.406275115 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 4.17577 R2 0.00000 0.32864 R3 0.00000 0.00000 0.32864 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.32864 0.32864 Eigenvalues --- 4.17577 RFO step: Lambda=-2.63795019D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08668777 RMS(Int)= 0.01587561 Iteration 2 RMS(Cart)= 0.01364673 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26805 1.07412 0.00000 0.24194 0.24194 2.51000 R2 2.09291 0.00632 0.00000 0.01067 0.01067 2.10358 R3 2.09291 0.00632 0.00000 0.01067 0.01067 2.10358 A1 2.12694 0.01635 0.00000 0.03858 0.03858 2.16552 A2 2.12694 0.01635 0.00000 0.03858 0.03858 2.16552 A3 2.02931 -0.03270 0.00000 -0.07716 -0.07716 1.95215 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 1.074119 0.000450 NO RMS Force 0.406275 0.000300 NO Maximum Displacement 0.218316 0.001800 NO RMS Displacement 0.099740 0.001200 NO Predicted change in Energy=-1.408263D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.012503 2 16 0 -0.000000 0.000000 1.315731 3 1 0 0.922038 -0.000000 -0.636185 4 1 0 -0.922038 0.000000 -0.636185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.328233 0.000000 3 H 1.113164 2.158734 0.000000 4 H 1.113164 2.158734 1.844076 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.833515 2 16 0 -0.000000 0.000000 0.494718 3 1 0 0.000000 0.922038 -1.457198 4 1 0 -0.000000 -0.922038 -1.457198 --------------------------------------------------------------------- Rotational constants (GHZ): 294.9200772 24.9421946 22.9972541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0828477921 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.71D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.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 (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.402698905 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.9989 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 -0.000000000 0.000000000 -0.489571561 2 16 -0.000000000 0.000000000 0.498240681 3 1 -0.007151883 -0.000000000 -0.004334560 4 1 0.007151883 -0.000000000 -0.004334560 ------------------------------------------------------------------- Cartesian Forces: Max 0.498240681 RMS 0.201672996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.498240681 RMS 0.188391116 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-01 DEPred=-1.41D-01 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8055D-01 Trust test= 1.32D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 2.35951 R2 0.02538 0.32927 R3 0.02538 0.00063 0.32927 A1 0.01932 0.00067 0.00067 0.16070 A2 0.01932 0.00067 0.00067 0.00070 0.16070 A3 -0.03864 -0.00135 -0.00135 -0.00140 -0.00140 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.16280 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.520 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11430127 RMS(Int)= 0.10735281 Iteration 2 RMS(Cart)= 0.06504645 RMS(Int)= 0.03170551 Iteration 3 RMS(Cart)= 0.02745667 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51000 0.49824 0.48388 0.00000 0.48388 2.99388 R2 2.10358 -0.00350 0.02133 0.00000 0.02133 2.12491 R3 2.10358 -0.00350 0.02133 0.00000 0.02133 2.12491 A1 2.16552 0.00533 0.07716 0.00000 0.07716 2.24268 A2 2.16552 0.00533 0.07716 0.00000 0.07716 2.24268 A3 1.95215 -0.01065 -0.15433 0.00000 -0.15433 1.79782 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.498241 0.000450 NO RMS Force 0.188391 0.000300 NO Maximum Displacement 0.434959 0.001800 NO RMS Displacement 0.199530 0.001200 NO Predicted change in Energy=-4.077317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.038393 2 16 0 -0.000000 0.000000 1.545901 3 1 0 0.880052 -0.000000 -0.738325 4 1 0 -0.880052 0.000000 -0.738325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.584294 0.000000 3 H 1.124453 2.447893 0.000000 4 H 1.124453 2.447893 1.760103 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.997869 2 16 0 0.000000 -0.000000 0.586426 3 1 0 0.000000 0.880052 -1.697801 4 1 0 -0.000000 -0.880052 -1.697801 --------------------------------------------------------------------- Rotational constants (GHZ): 323.7321667 17.7265722 16.8063106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 44.9309919945 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.54D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.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 (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.500477613 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0018 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 0.000000000 0.000000000 -0.059770407 2 16 -0.000000000 0.000000000 0.013258630 3 1 -0.002488309 -0.000000000 0.023255888 4 1 0.002488309 -0.000000000 0.023255888 ------------------------------------------------------------------- Cartesian Forces: Max 0.059770407 RMS 0.020088033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023589745 RMS 0.014880301 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.99285 R2 0.01138 0.32928 R3 0.01138 0.00064 0.32928 A1 0.00879 0.00082 0.00082 0.16105 A2 0.00879 0.00082 0.00082 0.00105 0.16105 A3 -0.01758 -0.00164 -0.00164 -0.00210 -0.00210 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.16420 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16571 0.32864 0.32956 Eigenvalues --- 0.99381 RFO step: Lambda=-6.63173597D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00224. Iteration 1 RMS(Cart)= 0.05785112 RMS(Int)= 0.00298616 Iteration 2 RMS(Cart)= 0.00302965 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99388 0.01326 0.00108 0.01741 0.01849 3.01238 R2 2.12491 -0.01642 0.00005 -0.04840 -0.04836 2.07655 R3 2.12491 -0.01642 0.00005 -0.04840 -0.04836 2.07655 A1 2.24268 -0.01179 0.00017 -0.06837 -0.06820 2.17449 A2 2.24268 -0.01179 0.00017 -0.06837 -0.06820 2.17449 A3 1.79782 0.02359 -0.00035 0.13674 0.13640 1.93421 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023590 0.000450 NO RMS Force 0.014880 0.000300 NO Maximum Displacement 0.076551 0.001800 NO RMS Displacement 0.056829 0.001200 NO Predicted change in Energy=-3.452556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.078902 2 16 0 -0.000000 0.000000 1.515179 3 1 0 0.904636 -0.000000 -0.702710 4 1 0 -0.904636 0.000000 -0.702710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.594081 0.000000 3 H 1.098864 2.395286 0.000000 4 H 1.098864 2.395286 1.809273 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -1.010737 2 16 0 0.000000 -0.000000 0.583344 3 1 0 0.000000 0.904636 -1.634544 4 1 0 -0.000000 -0.904636 -1.634544 --------------------------------------------------------------------- Rotational constants (GHZ): 306.3753833 17.8593911 16.8756661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 45.0094013528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.55D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.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 (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.505021705 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.025988812 2 16 -0.000000000 0.000000000 0.010415722 3 1 -0.000110400 -0.000000000 0.007786545 4 1 0.000110400 -0.000000000 0.007786545 ------------------------------------------------------------------- Cartesian Forces: Max 0.025988812 RMS 0.008685191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010415722 RMS 0.006153001 Search for a local minimum. Step number 4 out of a maximum of 20 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= -4.54D-03 DEPred=-3.45D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4435D-01 Trust test= 1.32D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.95950 R2 0.03527 0.32236 R3 0.03527 -0.00628 0.32236 A1 0.02808 -0.00665 -0.00665 0.15426 A2 0.02808 -0.00665 -0.00665 -0.00574 0.15426 A3 -0.05617 0.01329 0.01329 0.01148 0.01148 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.13704 D1 -0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11623 0.16000 0.31627 0.32864 Eigenvalues --- 0.96865 RFO step: Lambda=-1.10525795D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.57229. Iteration 1 RMS(Cart)= 0.03278143 RMS(Int)= 0.00103618 Iteration 2 RMS(Cart)= 0.00103387 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01238 0.01042 0.01058 0.00918 0.01976 3.03214 R2 2.07655 -0.00451 -0.02767 0.00596 -0.02171 2.05484 R3 2.07655 -0.00451 -0.02767 0.00596 -0.02171 2.05484 A1 2.17449 -0.00439 -0.03903 -0.00261 -0.04164 2.13285 A2 2.17449 -0.00439 -0.03903 -0.00261 -0.04164 2.13285 A3 1.93421 0.00879 0.07806 0.00522 0.08327 2.01749 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010416 0.000450 NO RMS Force 0.006153 0.000300 NO Maximum Displacement 0.046816 0.001800 NO RMS Displacement 0.032424 0.001200 NO Predicted change in Energy=-7.509619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.103676 2 16 0 0.000000 0.000000 1.500861 3 1 0 0.920096 -0.000000 -0.683164 4 1 0 -0.920096 0.000000 -0.683164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.604537 0.000000 3 H 1.087374 2.369924 0.000000 4 H 1.087374 2.369924 1.840192 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -1.021401 2 16 0 0.000000 -0.000000 0.583136 3 1 0 -0.000000 0.920096 -1.600888 4 1 0 -0.000000 -0.920096 -1.600888 --------------------------------------------------------------------- Rotational constants (GHZ): 296.1664543 17.8328626 16.8200865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 44.9335257310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.64D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.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 (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.505811668 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.004197320 2 16 -0.000000000 0.000000000 0.005104870 3 1 0.001138838 -0.000000000 -0.000453775 4 1 -0.001138838 -0.000000000 -0.000453775 ------------------------------------------------------------------- Cartesian Forces: Max 0.005104870 RMS 0.001972370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104870 RMS 0.002039115 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.90D-04 DEPred=-7.51D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 9.1549D-01 3.2499D-01 Trust test= 1.05D+00 RLast= 1.08D-01 DXMaxT set to 5.44D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88626 R2 0.04542 0.33292 R3 0.04542 0.00428 0.33292 A1 0.04094 -0.00283 -0.00283 0.15404 A2 0.04094 -0.00283 -0.00283 -0.00596 0.15404 A3 -0.08189 0.00566 0.00566 0.01192 0.01192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.13616 D1 -0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10981 0.16000 0.32864 0.33179 Eigenvalues --- 0.90610 RFO step: Lambda=-3.64290442D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06221. Iteration 1 RMS(Cart)= 0.00352825 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03214 0.00510 0.00123 0.00518 0.00640 3.03854 R2 2.05484 0.00121 -0.00135 0.00389 0.00254 2.05738 R3 2.05484 0.00121 -0.00135 0.00389 0.00254 2.05738 A1 2.13285 -0.00015 -0.00259 -0.00067 -0.00326 2.12959 A2 2.13285 -0.00015 -0.00259 -0.00067 -0.00326 2.12959 A3 2.01749 0.00031 0.00518 0.00134 0.00652 2.02401 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.005714 0.001800 NO RMS Displacement 0.003527 0.001200 NO Predicted change in Energy=-2.086238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.105668 2 16 0 0.000000 0.000000 1.502259 3 1 0 0.923119 -0.000000 -0.682867 4 1 0 -0.923119 0.000000 -0.682867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.607927 0.000000 3 H 1.088719 2.372114 0.000000 4 H 1.088719 2.372114 1.846239 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.023851 2 16 0 0.000000 -0.000000 0.584075 3 1 0 -0.000000 0.923119 -1.601050 4 1 0 -0.000000 -0.923119 -1.601050 --------------------------------------------------------------------- Rotational constants (GHZ): 294.2295871 17.7725419 16.7601666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 44.8520379479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.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 (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.505839413 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.001935116 2 16 -0.000000000 0.000000000 0.002471455 3 1 0.000021489 -0.000000000 -0.000268170 4 1 -0.000021489 -0.000000000 -0.000268170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471455 RMS 0.000912758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471455 RMS 0.000948020 Search for a local minimum. Step number 6 out of a maximum of 20 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 6 DE= -2.77D-05 DEPred=-2.09D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 9.1549D-01 3.2539D-02 Trust test= 1.33D+00 RLast= 1.08D-02 DXMaxT set to 5.44D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50905 R2 0.00398 0.33335 R3 0.00398 0.00471 0.33335 A1 0.03311 -0.00821 -0.00821 0.15743 A2 0.03311 -0.00821 -0.00821 -0.00257 0.15743 A3 -0.06621 0.01643 0.01643 0.00514 0.00514 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14973 D1 -0.00000 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.12344 0.16000 0.32864 0.34197 Eigenvalues --- 0.52628 RFO step: Lambda=-5.32131226D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.49537. Iteration 1 RMS(Cart)= 0.00163752 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03854 0.00247 0.00317 0.00172 0.00490 3.04344 R2 2.05738 0.00016 0.00126 -0.00084 0.00042 2.05780 R3 2.05738 0.00016 0.00126 -0.00084 0.00042 2.05780 A1 2.12959 0.00015 -0.00161 0.00154 -0.00008 2.12951 A2 2.12959 0.00015 -0.00161 0.00154 -0.00008 2.12951 A3 2.02401 -0.00030 0.00323 -0.00307 0.00016 2.02416 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.003713 0.001800 NO RMS Displacement 0.001638 0.001200 NO Predicted change in Energy=-6.058469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.106293 2 16 0 0.000000 0.000000 1.504224 3 1 0 0.923351 -0.000000 -0.683537 4 1 0 -0.923351 0.000000 -0.683537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.610517 0.000000 3 H 1.088938 2.374631 0.000000 4 H 1.088938 2.374631 1.846702 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.025574 2 16 0 -0.000000 0.000000 0.584943 3 1 0 0.000000 0.923351 -1.602818 4 1 0 -0.000000 -0.923351 -1.602818 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0821318 17.7191239 16.7121769 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 44.7924055108 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.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 (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.505846256 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000135312 2 16 -0.000000000 0.000000000 0.000331996 3 1 -0.000105771 -0.000000000 -0.000098342 4 1 0.000105771 -0.000000000 -0.000098342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331996 RMS 0.000119111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331996 RMS 0.000154894 Search for a local minimum. Step number 7 out of a maximum of 20 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= -6.84D-06 DEPred=-6.06D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-03 DXNew= 9.1549D-01 1.4802D-02 Trust test= 1.13D+00 RLast= 4.93D-03 DXMaxT set to 5.44D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43683 R2 0.00954 0.34115 R3 0.00954 0.01251 0.34115 A1 0.01452 -0.00948 -0.00948 0.15625 A2 0.01452 -0.00948 -0.00948 -0.00375 0.15625 A3 -0.02905 0.01896 0.01896 0.00750 0.00750 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14499 D1 -0.00000 0.00230 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.12813 0.16000 0.32864 0.35776 Eigenvalues --- 0.44208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.71900013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11510 -0.11510 Iteration 1 RMS(Cart)= 0.00066967 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04344 0.00033 0.00056 0.00007 0.00064 3.04407 R2 2.05780 -0.00004 0.00005 -0.00007 -0.00002 2.05777 R3 2.05780 -0.00004 0.00005 -0.00007 -0.00002 2.05777 A1 2.12951 0.00010 -0.00001 0.00063 0.00063 2.13014 A2 2.12951 0.00010 -0.00001 0.00063 0.00063 2.13014 A3 2.02416 -0.00019 0.00002 -0.00127 -0.00125 2.02291 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-2.859507D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6105 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.012 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.012 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 115.9759 -DE/DX = -0.0002 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.106293 2 16 0 -0.000000 0.000000 1.504224 3 1 0 0.923351 -0.000000 -0.683537 4 1 0 -0.923351 0.000000 -0.683537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.610517 0.000000 3 H 1.088938 2.374631 0.000000 4 H 1.088938 2.374631 1.846702 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.025574 2 16 0 -0.000000 -0.000000 0.584943 3 1 0 -0.000000 0.923351 -1.602818 4 1 0 -0.000000 -0.923351 -1.602818 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0821318 17.7191239 16.7121769 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.85261 -10.24796 -7.93934 -5.90263 -5.90105 Alpha occ. eigenvalues -- -5.89237 -0.80781 -0.61025 -0.47326 -0.40552 Alpha occ. eigenvalues -- -0.32907 -0.23940 Alpha virt. eigenvalues -- -0.10436 0.00183 0.03283 0.04101 0.05061 Alpha virt. eigenvalues -- 0.06502 0.08427 0.09953 0.13034 0.13500 Alpha virt. eigenvalues -- 0.15638 0.16755 0.32052 0.33738 0.34057 Alpha virt. eigenvalues -- 0.37234 0.37722 0.39075 0.41558 0.43394 Alpha virt. eigenvalues -- 0.49453 0.54850 0.57551 0.59032 0.63440 Alpha virt. eigenvalues -- 0.69486 0.76030 0.87768 0.94271 0.95067 Alpha virt. eigenvalues -- 1.04579 1.19497 1.60879 1.66547 1.68811 Alpha virt. eigenvalues -- 1.74053 1.80009 1.80649 2.09284 2.12032 Alpha virt. eigenvalues -- 2.15011 2.18360 2.22577 2.22778 2.28037 Alpha virt. eigenvalues -- 2.43715 2.59727 2.71066 2.79716 3.11812 Alpha virt. eigenvalues -- 3.19671 3.21002 3.26291 3.37816 3.70558 Alpha virt. eigenvalues -- 4.05142 7.87966 17.29154 17.31272 17.51672 Alpha virt. eigenvalues -- 23.72404 189.03360 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.910717 0.483833 0.386766 0.386766 2 S 0.483833 15.695496 -0.056699 -0.056699 3 H 0.386766 -0.056699 0.622024 -0.069097 4 H 0.386766 -0.056699 -0.069097 0.622024 Mulliken charges: 1 1 C -0.168081 2 S -0.065932 3 H 0.117006 4 H 0.117006 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065932 2 S -0.065932 Electronic spatial extent (au): = 109.6217 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.7381 Tot= 1.7381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9529 YY= -20.7092 ZZ= -17.3061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6301 YY= -1.3865 ZZ= 2.0167 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.6534 XYY= -0.0000 XXY= -0.0000 XXZ= 0.9096 XZZ= -0.0000 YZZ= -0.0000 YYZ= -3.3721 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.5681 YYYY= -36.2096 ZZZZ= -100.2453 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -10.6773 XXZZ= -21.8670 YYZZ= -22.2310 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.479240551085D+01 E-N=-1.127854358686D+03 KE= 4.367519366744D+02 Symmetry A1 KE= 3.577284800181D+02 Symmetry A2 KE= 1.000226517405D-34 Symmetry B1 KE= 3.805588107279D+01 Symmetry B2 KE= 4.096757558349D+01 B after Tr= -0.000000 0.000000 -0.317225 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C S,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.61051706 B2=1.08893824 B3=1.08893824 A1=122.01203572 A2=122.01203572 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H2S1\ESSELMAN\05-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH2S thioformaldehyde\\0,1\C, 0.,0.,-0.1062933525\S,0.,0.,1.5042237038\H,0.923350761,0.,-0.683536676 \H,-0.923350761,0.,-0.683536676\\Version=ES64L-G16RevC.01\State=1-A1\H F=-437.5058463\RMSD=4.789e-09\RMSF=1.191e-04\Dipole=0.,0.,-0.6838111\Q uadrupole=-1.0308399,-0.4685009,1.4993409,0.,0.,0.\PG=C02V [C2(C1S1),S GV(H2)]\\@ The archive entry for this job was punched. REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 2 minutes 36.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 21:50:10 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.chk" --------------------- CH2S thioformaldehyde --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,-0.1062933525 S,0,0.,0.,1.5042237038 H,0,0.923350761,0.,-0.683536676 H,0,-0.923350761,0.,-0.683536676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.012 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.012 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.9759 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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 0.000000 -0.000000 -0.106293 2 16 0 -0.000000 0.000000 1.504224 3 1 0 0.923351 -0.000000 -0.683537 4 1 0 -0.923351 0.000000 -0.683537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 S 1.610517 0.000000 3 H 1.088938 2.374631 0.000000 4 H 1.088938 2.374631 1.846702 0.000000 Stoichiometry CH2S Framework group C2V[C2(CS),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.025574 2 16 0 0.000000 0.000000 0.584943 3 1 0 0.000000 0.923351 -1.602818 4 1 0 -0.000000 -0.923351 -1.602818 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0821318 17.7191239 16.7121769 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 114 primitive gaussians, 78 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 44.7924055108 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-04 NBF= 35 5 15 19 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 35 5 15 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385435/Gau-59164.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 (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=18288512. 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) = -437.505846256 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 74 NOA= 12 NOB= 12 NVA= 62 NVB= 62 **** Warning!!: The largest alpha MO coefficient is 0.21828024D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=18236244. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.20D-15 8.33D-09 XBig12= 6.80D+01 6.92D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.20D-15 8.33D-09 XBig12= 2.06D+01 1.44D+00. 12 vectors produced by pass 2 Test12= 6.20D-15 8.33D-09 XBig12= 6.70D-01 2.79D-01. 12 vectors produced by pass 3 Test12= 6.20D-15 8.33D-09 XBig12= 5.86D-03 2.46D-02. 12 vectors produced by pass 4 Test12= 6.20D-15 8.33D-09 XBig12= 3.02D-05 1.62D-03. 10 vectors produced by pass 5 Test12= 6.20D-15 8.33D-09 XBig12= 4.20D-08 5.61D-05. 4 vectors produced by pass 6 Test12= 6.20D-15 8.33D-09 XBig12= 6.67D-11 2.13D-06. 1 vectors produced by pass 7 Test12= 6.20D-15 8.33D-09 XBig12= 8.25D-14 9.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 75 with 12 vectors. Isotropic polarizability for W= 0.000000 30.44 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 (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.85261 -10.24796 -7.93934 -5.90263 -5.90105 Alpha occ. eigenvalues -- -5.89237 -0.80781 -0.61025 -0.47326 -0.40552 Alpha occ. eigenvalues -- -0.32907 -0.23940 Alpha virt. eigenvalues -- -0.10436 0.00183 0.03283 0.04101 0.05061 Alpha virt. eigenvalues -- 0.06502 0.08427 0.09953 0.13034 0.13500 Alpha virt. eigenvalues -- 0.15638 0.16755 0.32052 0.33738 0.34057 Alpha virt. eigenvalues -- 0.37234 0.37722 0.39075 0.41558 0.43394 Alpha virt. eigenvalues -- 0.49453 0.54850 0.57551 0.59032 0.63440 Alpha virt. eigenvalues -- 0.69486 0.76030 0.87768 0.94271 0.95067 Alpha virt. eigenvalues -- 1.04579 1.19497 1.60879 1.66547 1.68811 Alpha virt. eigenvalues -- 1.74053 1.80009 1.80649 2.09284 2.12032 Alpha virt. eigenvalues -- 2.15011 2.18360 2.22577 2.22778 2.28037 Alpha virt. eigenvalues -- 2.43715 2.59727 2.71066 2.79716 3.11812 Alpha virt. eigenvalues -- 3.19671 3.21002 3.26291 3.37816 3.70558 Alpha virt. eigenvalues -- 4.05142 7.87966 17.29154 17.31272 17.51672 Alpha virt. eigenvalues -- 23.72404 189.03360 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.910717 0.483833 0.386766 0.386766 2 S 0.483833 15.695496 -0.056699 -0.056699 3 H 0.386766 -0.056699 0.622024 -0.069097 4 H 0.386766 -0.056699 -0.069097 0.622024 Mulliken charges: 1 1 C -0.168081 2 S -0.065931 3 H 0.117006 4 H 0.117006 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065931 2 S -0.065931 APT charges: 1 1 C 0.161236 2 S -0.215873 3 H 0.027318 4 H 0.027318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.215873 2 S -0.215873 Electronic spatial extent (au): = 109.6217 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.7381 Tot= 1.7381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9529 YY= -20.7092 ZZ= -17.3061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6301 YY= -1.3865 ZZ= 2.0167 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.6534 XYY= -0.0000 XXY= 0.0000 XXZ= 0.9096 XZZ= -0.0000 YZZ= 0.0000 YYZ= -3.3721 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.5681 YYYY= -36.2096 ZZZZ= -100.2453 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -10.6773 XXZZ= -21.8670 YYZZ= -22.2310 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.479240551085D+01 E-N=-1.127854356558D+03 KE= 4.367519358594D+02 Symmetry A1 KE= 3.577284797177D+02 Symmetry A2 KE= 1.077798901075D-34 Symmetry B1 KE= 3.805588077086D+01 Symmetry B2 KE= 4.096757537090D+01 Exact polarizability: 20.929 0.000 26.528 -0.000 0.000 43.872 Approx polarizability: 32.257 0.000 35.554 0.000 0.000 80.515 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 --- -17.0322 -13.7698 -0.0020 0.0049 0.0052 42.1504 Low frequencies --- 1010.2479 1029.2551 1080.3310 Diagonal vibrational polarizability: 1.1281626 0.1398567 0.4721550 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 B2 B1 A1 Frequencies -- 1010.2478 1029.2550 1080.3310 Red. masses -- 1.2052 1.2943 4.8789 Frc consts -- 0.7247 0.8079 3.3550 IR Inten -- 4.7809 44.4104 13.8887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.00 -0.16 -0.00 0.00 0.00 -0.00 0.47 2 16 -0.00 0.03 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.21 3 1 -0.00 0.27 0.65 0.70 0.00 0.00 -0.00 0.06 0.60 4 1 -0.00 0.27 -0.65 0.70 0.00 -0.00 -0.00 -0.06 0.60 4 5 6 A1 A1 B2 Frequencies -- 1495.7089 3061.0087 3144.6928 Red. masses -- 1.1713 1.0489 1.1201 Frc consts -- 1.5439 5.7905 6.5265 IR Inten -- 4.8830 32.4397 5.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.00 0.00 0.06 0.00 -0.10 0.00 2 16 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.00 0.40 0.58 0.00 0.61 -0.35 -0.00 0.60 -0.37 4 1 -0.00 -0.40 0.58 0.00 -0.61 -0.35 -0.00 0.60 0.37 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 45.98772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.136861 101.852733 107.989594 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 14.11372 0.85038 0.80206 Rotational constants (GHZ): 294.08213 17.71912 16.71218 Zero-point vibrational energy 64725.4 (Joules/Mol) 15.46975 (Kcal/Mol) Vibrational temperatures: 1453.52 1480.87 1554.36 2151.99 4404.11 (Kelvin) 4524.51 Zero-point correction= 0.024653 (Hartree/Particle) Thermal correction to Energy= 0.027585 Thermal correction to Enthalpy= 0.028530 Thermal correction to Gibbs Free Energy= 0.002336 Sum of electronic and zero-point Energies= -437.481194 Sum of electronic and thermal Energies= -437.478261 Sum of electronic and thermal Enthalpies= -437.477317 Sum of electronic and thermal Free Energies= -437.503510 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.310 7.048 55.129 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 17.474 Vibrational 15.533 1.086 0.252 Q Log10(Q) Ln(Q) Total Bot 0.842429D-01 -1.074467 -2.474051 Total V=0 0.184050D+11 10.264936 23.635888 Vib (Bot) 0.467359D-11 -11.330350 -26.089094 Vib (V=0) 0.102106D+01 0.009053 0.020845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088417 16.321683 Rotational 0.147050D+04 3.167466 7.293360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000135264 2 16 0.000000000 0.000000000 0.000331994 3 1 -0.000105751 -0.000000000 -0.000098365 4 1 0.000105751 -0.000000000 -0.000098365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331994 RMS 0.000119106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000331994 RMS 0.000154895 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. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43353 R2 0.01079 0.33985 R3 0.01079 0.00319 0.33985 A1 0.01330 -0.00210 -0.00796 0.08447 A2 0.01330 -0.00796 -0.00210 -0.04773 0.08447 A3 -0.02660 0.01006 0.01006 -0.03674 -0.03674 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 D1 A3 0.07348 D1 0.00000 0.05251 ITU= 0 Eigenvalues --- 0.05251 0.10548 0.13203 0.33683 0.34262 Eigenvalues --- 0.43869 Angle between quadratic step and forces= 37.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080917 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.88D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04344 0.00033 0.00000 0.00062 0.00062 3.04406 R2 2.05780 -0.00004 0.00000 -0.00006 -0.00006 2.05774 R3 2.05780 -0.00004 0.00000 -0.00006 -0.00006 2.05774 A1 2.12951 0.00010 0.00000 0.00079 0.00079 2.13030 A2 2.12951 0.00010 0.00000 0.00079 0.00079 2.13030 A3 2.02416 -0.00019 0.00000 -0.00157 -0.00157 2.02259 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-3.317181D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6105 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.012 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.012 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 115.9759 -DE/DX = -0.0002 ! ! D1 D(2,1,4,3) 180.0 -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 0.683810D+00 0.173807D+01 0.579758D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.683810D+00 -0.173807D+01 -0.579758D+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 0.304433D+02 0.451123D+01 0.501942D+01 aniso 0.207189D+02 0.307023D+01 0.341609D+01 xx 0.265284D+02 0.393110D+01 0.437394D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.209292D+02 0.310138D+01 0.345075D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.438722D+02 0.650120D+01 0.723356D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.20086533 16 0.00000000 0.00000000 -2.84257083 1 1.74488006 0.00000000 1.29169711 1 -1.74488006 -0.00000000 1.29169711 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.683810D+00 0.173807D+01 0.579758D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.683810D+00 0.173807D+01 0.579758D+01 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 0.304433D+02 0.451123D+01 0.501942D+01 aniso 0.207189D+02 0.307023D+01 0.341609D+01 xx 0.265284D+02 0.393110D+01 0.437394D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.209292D+02 0.310138D+01 0.345075D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.438722D+02 0.650120D+01 0.723356D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H2S1\ESSELMAN\05-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH2S thioformaldehyde\\0,1\C,0.,0.,-0.1062933525\S,0.,0., 1.5042237038\H,0.923350761,0.,-0.683536676\H,-0.923350761,0.,-0.683536 676\\Version=ES64L-G16RevC.01\State=1-A1\HF=-437.5058463\RMSD=3.002e-0 9\RMSF=1.191e-04\ZeroPoint=0.0246526\Thermal=0.0275854\ETot=-437.47826 08\HTot=-437.4773167\GTot=-437.5035103\Dipole=0.,0.,-0.6838098\DipoleD eriv=0.1444545,0.,0.,0.,-0.1919321,0.,0.,0.,0.5311863,-0.1376317,0.,0. ,0.,-0.1147564,0.,0.,0.,-0.3952311,-0.0034114,0.,0.0868301,0.,0.153344 2,0.,0.0780122,0.,-0.0679776,-0.0034114,0.,-0.0868301,0.,0.1533442,0., -0.0780122,0.,-0.0679776\Polar=26.5283864,0.,20.9291509,0.,0.,43.87224 17\Quadrupole=-1.0308399,-0.4685007,1.4993406,0.,0.,0.\PG=C02V [C2(C1S 1),SGV(H2)]\NImag=0\\0.56310074,0.,0.11314439,0.,0.,0.62374827,-0.0475 5360,0.,0.,0.02844060,0.,-0.02982627,0.,0.,0.00779716,0.,0.,-0.3892080 5,0.,0.,0.43352910,-0.25777357,0.,0.11381134,0.00955650,0.,-0.00112408 ,0.26496602,0.,-0.04165906,0.,0.,0.01101455,0.,0.,0.01535614,0.1196427 7,0.,-0.11727011,0.01891739,0.,-0.02216052,-0.12562371,0.,0.12955468,- 0.25777357,0.,-0.11381134,0.00955650,0.,0.00112408,-0.01674895,0.,-0.0 1293645,0.26496602,0.,-0.04165906,0.,0.,0.01101455,0.,0.,0.01528837,0. ,0.,0.01535614,-0.11964277,0.,-0.11727011,-0.01891739,0.,-0.02216052,0 .01293645,0.,0.00987595,0.12562371,0.,0.12955468\\0.,0.,0.00013526,0., 0.,-0.00033199,0.00010575,0.,0.00009837,-0.00010575,0.,0.00009837\\\@ The archive entry for this job was punched. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 58.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 21:50:15 2026.