Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73210/Gau-19778.inp -scrdir=/home/scan-user-1/run/73210/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19779. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3920936.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-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=5,11=2,16=1,25=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [S(CH3)3]+ optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.58632 -1.54723 0. C 0.00702 -0.70814 1.45336 H -0.34963 0.30067 1.45336 H -0.34965 -1.21254 2.32702 H 1.07702 -0.70815 1.45336 C 0.00965 -3.2245 -0.00163 H -0.34519 -3.72994 0.87217 H -0.34726 -3.72898 -0.87514 H 1.07965 -3.22282 -0.00289 C 0.00437 -0.70626 -1.45336 H -0.35216 -1.21076 -2.32701 H -0.35403 0.30193 -1.45247 H 1.07436 -0.70443 -1.45425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4713 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1111 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.1111 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 59.9836 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9836 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -60.0164 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 179.9836 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -60.0164 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 59.9836 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 179.9899 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -60.0101 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 59.9899 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 59.9899 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 179.9899 estimate D2E/DX2 ! ! D18 D(6,1,10,13) -60.0101 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.586319 -1.547231 0.000000 2 6 0 0.007024 -0.708139 1.453364 3 1 0 -0.349630 0.300671 1.453364 4 1 0 -0.349648 -1.212538 2.327015 5 1 0 1.077024 -0.708152 1.453364 6 6 0 0.009649 -3.224497 -0.001628 7 1 0 -0.345190 -3.729939 0.872166 8 1 0 -0.347259 -3.728978 -0.875135 9 1 0 1.079647 -3.222815 -0.002894 10 6 0 0.004366 -0.706262 -1.453362 11 1 0 -0.352162 -1.210764 -2.327014 12 1 0 -0.354030 0.301930 -1.452473 13 1 0 1.074364 -0.704427 -1.454251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906728 3.830521 3.098330 3.096495 7 H 2.362844 3.097277 4.072300 2.907561 3.389939 8 H 2.362844 3.830522 4.654029 4.072621 4.071349 9 H 2.362844 3.097548 4.071668 3.393019 2.905895 10 C 1.780000 2.906728 3.096496 3.830522 3.098332 11 H 2.362844 3.830522 4.071326 4.654030 4.072646 12 H 2.362844 3.097497 2.905840 4.071629 3.392944 13 H 2.362844 3.097330 3.390016 4.072341 2.907619 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.830522 3.097547 3.097277 0.000000 11 H 3.097329 4.071983 2.906782 3.391159 1.070000 12 H 3.830522 4.654030 4.072050 4.071921 1.070000 13 H 3.097496 4.071987 3.391799 2.906672 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.397442 0.000000 -0.000363 2 6 0 -0.194562 -0.838159 1.454085 3 1 0 0.160508 -1.847528 1.453436 4 1 0 0.164498 -0.334321 2.327082 5 1 0 -1.264559 -0.836467 1.456040 6 6 0 -0.195895 1.678199 -0.000907 7 1 0 0.161333 2.183084 0.872236 8 1 0 0.160208 2.182120 -0.875066 9 1 0 -1.265895 1.678198 -0.000218 10 6 0 -0.197217 -0.840040 -1.452641 11 1 0 0.158505 -0.336099 -2.326944 12 1 0 0.159596 -1.848794 -1.452404 13 1 0 -1.267217 -0.840196 -1.451575 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893326 6.0893287 3.5260903 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1663190344 Hartrees. Warning! S atom 1 may be hypervalent but has no d functions. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.027492330 A.U. after 12 cycles Convg = 0.4713D-08 -V/T = 2.0033 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.51946 -10.35537 -10.35537 -10.35529 -8.16837 Alpha occ. eigenvalues -- -6.13582 -6.13582 -6.12520 -1.10085 -0.94544 Alpha occ. eigenvalues -- -0.94544 -0.81912 -0.68314 -0.68314 -0.68058 Alpha occ. eigenvalues -- -0.63197 -0.63196 -0.61958 -0.60267 -0.60267 Alpha occ. eigenvalues -- -0.49135 Alpha virt. eigenvalues -- -0.14911 -0.13537 -0.13536 -0.07897 -0.03106 Alpha virt. eigenvalues -- -0.03102 -0.02865 -0.00388 -0.00381 0.00875 Alpha virt. eigenvalues -- 0.00887 0.02417 0.30806 0.32611 0.32612 Alpha virt. eigenvalues -- 0.38663 0.40284 0.40285 0.50696 0.58126 Alpha virt. eigenvalues -- 0.58127 0.61838 0.69676 0.69685 0.73158 Alpha virt. eigenvalues -- 0.81090 0.84484 0.84486 0.87572 0.88963 Alpha virt. eigenvalues -- 0.88964 0.89603 0.91545 0.91547 1.55064 Alpha virt. eigenvalues -- 1.55067 1.62487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.925133 0.180933 -0.031795 -0.031824 -0.050117 0.180927 2 C 0.180933 5.733458 0.351421 0.351449 0.341286 -0.039249 3 H -0.031795 0.351421 0.390032 -0.011169 -0.016926 0.001545 4 H -0.031824 0.351449 -0.011169 0.390006 -0.016952 0.000056 5 H -0.050117 0.341286 -0.016926 -0.016952 0.449551 -0.001340 6 C 0.180927 -0.039249 0.001545 0.000056 -0.001340 5.733481 7 H -0.031809 0.000050 0.000002 0.001129 -0.000195 0.351433 8 H -0.031810 0.001545 -0.000018 0.000002 -0.000034 0.351434 9 H -0.050114 -0.001332 -0.000034 -0.000195 0.002720 0.341285 10 C 0.180936 -0.039257 0.000045 0.001545 -0.001325 -0.039251 11 H -0.031810 0.001545 0.000002 -0.000018 -0.000034 0.000051 12 H -0.031809 0.000051 0.001134 0.000002 -0.000194 0.001545 13 H -0.050119 -0.001332 -0.000194 -0.000034 0.002708 -0.001332 7 8 9 10 11 12 1 S -0.031809 -0.031810 -0.050114 0.180936 -0.031810 -0.031809 2 C 0.000050 0.001545 -0.001332 -0.039257 0.001545 0.000051 3 H 0.000002 -0.000018 -0.000034 0.000045 0.000002 0.001134 4 H 0.001129 0.000002 -0.000195 0.001545 -0.000018 0.000002 5 H -0.000195 -0.000034 0.002720 -0.001325 -0.000034 -0.000194 6 C 0.351433 0.351434 0.341285 -0.039251 0.000051 0.001545 7 H 0.390013 -0.011168 -0.016937 0.001545 0.000002 -0.000018 8 H -0.011168 0.390010 -0.016940 0.000050 0.001131 0.000002 9 H -0.016937 -0.016940 0.449549 -0.001333 -0.000194 -0.000034 10 C 0.001545 0.000050 -0.001333 5.733452 0.351434 0.351435 11 H 0.000002 0.001131 -0.000194 0.351434 0.390024 -0.011169 12 H -0.000018 0.000002 -0.000034 0.351435 -0.011169 0.390018 13 H -0.000034 -0.000194 0.002715 0.341289 -0.016939 -0.016940 13 1 S -0.050119 2 C -0.001332 3 H -0.000194 4 H -0.000034 5 H 0.002708 6 C -0.001332 7 H -0.000034 8 H -0.000194 9 H 0.002715 10 C 0.341289 11 H -0.016939 12 H -0.016940 13 H 0.449551 Mulliken atomic charges: 1 1 S 0.873278 2 C -0.880568 3 H 0.315956 4 H 0.316003 5 H 0.290851 6 C -0.880585 7 H 0.315988 8 H 0.315990 9 H 0.290846 10 C -0.880566 11 H 0.315975 12 H 0.315977 13 H 0.290854 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.873278 2 C 0.042243 6 C 0.042239 10 C 0.042241 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 416.7548 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1921 Y= -0.0001 Z= 0.0011 Tot= 1.1921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2580 YY= -22.8174 ZZ= -22.8182 XY= 0.0004 XZ= 0.0088 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2934 YY= 3.1471 ZZ= 3.1463 XY= 0.0004 XZ= 0.0088 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0853 YYY= 3.1724 ZZZ= 0.0022 XYY= 1.4479 XXY= 0.0038 XXZ= 0.0102 XZZ= 1.4522 YZZ= -3.1767 YYZ= -0.0097 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6389 YYYY= -198.6926 ZZZZ= -198.7097 XXXY= -0.0029 XXXZ= -0.0777 YYYX= -2.2575 YYYZ= 0.0030 ZZZX= -0.0386 ZZZY= -0.0112 XXYY= -49.6642 XXZZ= -49.6504 YYZZ= -66.2413 XXYZ= 0.0076 YYXZ= -0.0173 ZZXY= 2.2671 N-N= 1.881663190344D+02 E-N=-1.582545556196D+03 KE= 5.133127489962D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.082030965 -0.000117078 0.000071564 2 6 0.026826936 0.009667238 0.016729954 3 1 -0.008423504 0.013214807 -0.002820915 4 1 -0.008418587 -0.009079172 0.010004496 5 1 0.017343984 0.001767609 0.002955907 6 6 0.026897900 -0.019323847 -0.000038015 7 1 -0.008392438 -0.004182463 0.012874780 8 1 -0.008423962 -0.004165779 -0.012859419 9 1 0.017338308 -0.003393035 -0.000020583 10 6 0.026801491 0.009711976 -0.016754198 11 1 -0.008411023 -0.009085567 -0.010007645 12 1 -0.008445302 0.013195327 0.002840154 13 1 0.017337164 0.001789985 -0.002976079 ------------------------------------------------------------------- Cartesian Forces: Max 0.082030965 RMS 0.017882154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038435529 RMS 0.012231122 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-2.94388683D-02 EMin= 6.34863043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04303597 RMS(Int)= 0.00388931 Iteration 2 RMS(Cart)= 0.00574373 RMS(Int)= 0.00163898 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00163895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.03840 0.00000 0.12506 0.12506 3.48878 R2 3.36371 0.03844 0.00000 0.12519 0.12519 3.48890 R3 3.36371 0.03840 0.00000 0.12508 0.12508 3.48879 R4 2.02201 0.01527 0.00000 0.03800 0.03800 2.06000 R5 2.02201 0.01525 0.00000 0.03797 0.03797 2.05997 R6 2.02201 0.01735 0.00000 0.04319 0.04319 2.06519 R7 2.02201 0.01528 0.00000 0.03803 0.03803 2.06003 R8 2.02201 0.01528 0.00000 0.03802 0.03802 2.06003 R9 2.02201 0.01732 0.00000 0.04311 0.04311 2.06512 R10 2.02201 0.01526 0.00000 0.03797 0.03797 2.05998 R11 2.02201 0.01526 0.00000 0.03799 0.03799 2.06000 R12 2.02201 0.01735 0.00000 0.04318 0.04318 2.06519 A1 1.91063 -0.00342 0.00000 -0.05718 -0.06307 1.84756 A2 1.91063 -0.00350 0.00000 -0.05756 -0.06343 1.84721 A3 1.91063 -0.00342 0.00000 -0.05718 -0.06307 1.84757 A4 1.91063 -0.00654 0.00000 -0.03773 -0.03821 1.87242 A5 1.91063 -0.00659 0.00000 -0.03797 -0.03846 1.87217 A6 1.91063 0.00806 0.00000 0.04898 0.04927 1.95990 A7 1.91063 0.00285 0.00000 0.00220 0.00074 1.91137 A8 1.91063 0.00108 0.00000 0.01211 0.01240 1.92303 A9 1.91063 0.00113 0.00000 0.01242 0.01271 1.92334 A10 1.91063 -0.00656 0.00000 -0.03784 -0.03833 1.87230 A11 1.91063 -0.00656 0.00000 -0.03786 -0.03835 1.87228 A12 1.91063 0.00805 0.00000 0.04892 0.04921 1.95984 A13 1.91063 0.00284 0.00000 0.00212 0.00066 1.91129 A14 1.91063 0.00112 0.00000 0.01233 0.01262 1.92325 A15 1.91063 0.00112 0.00000 0.01234 0.01263 1.92326 A16 1.91063 -0.00658 0.00000 -0.03795 -0.03843 1.87220 A17 1.91063 -0.00654 0.00000 -0.03776 -0.03825 1.87238 A18 1.91063 0.00806 0.00000 0.04899 0.04928 1.95991 A19 1.91063 0.00285 0.00000 0.00220 0.00073 1.91137 A20 1.91063 0.00112 0.00000 0.01238 0.01267 1.92330 A21 1.91063 0.00109 0.00000 0.01215 0.01244 1.92307 D1 3.13965 -0.00193 0.00000 -0.04785 -0.04760 3.09206 D2 -1.04914 -0.00647 0.00000 -0.09152 -0.08977 -1.13891 D3 1.04526 -0.00419 0.00000 -0.06957 -0.06857 0.97668 D4 1.04526 0.00650 0.00000 0.09244 0.09069 1.13595 D5 3.13965 0.00196 0.00000 0.04877 0.04852 -3.09502 D6 -1.04914 0.00424 0.00000 0.07072 0.06972 -0.97942 D7 1.04691 0.00651 0.00000 0.09216 0.09043 1.13734 D8 3.14131 0.00196 0.00000 0.04840 0.04815 -3.09373 D9 -1.04748 0.00424 0.00000 0.07028 0.06929 -0.97819 D10 3.14131 -0.00196 0.00000 -0.04836 -0.04812 3.09319 D11 -1.04748 -0.00651 0.00000 -0.09213 -0.09039 -1.13788 D12 1.04691 -0.00424 0.00000 -0.07024 -0.06925 0.97766 D13 3.14142 -0.00195 0.00000 -0.04867 -0.04841 3.09301 D14 -1.04737 -0.00650 0.00000 -0.09234 -0.09060 -1.13797 D15 1.04702 -0.00423 0.00000 -0.07059 -0.06959 0.97743 D16 1.04702 0.00648 0.00000 0.09163 0.08988 1.13690 D17 3.14142 0.00193 0.00000 0.04795 0.04770 -3.09407 D18 -1.04737 0.00419 0.00000 0.06971 0.06871 -0.97867 Item Value Threshold Converged? Maximum Force 0.038436 0.000450 NO RMS Force 0.012231 0.000300 NO Maximum Displacement 0.214862 0.001800 NO RMS Displacement 0.041420 0.001200 NO Predicted change in Energy=-1.709742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.700019 -1.547498 0.000105 2 6 0 0.018045 -0.696744 1.472853 3 1 0 -0.353308 0.328149 1.467819 4 1 0 -0.352571 -1.213973 2.357961 5 1 0 1.110840 -0.701858 1.462704 6 6 0 0.020505 -3.247343 -0.001656 7 1 0 -0.348767 -3.756393 0.888779 8 1 0 -0.350837 -3.755401 -0.891794 9 1 0 1.113243 -3.234366 -0.002910 10 6 0 0.015368 -0.694818 -1.472839 11 1 0 -0.355192 -1.212159 -2.357909 12 1 0 -0.357647 0.329462 -1.466907 13 1 0 1.108177 -0.698201 -1.463689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.846182 0.000000 3 H 2.406750 1.090107 0.000000 4 H 2.406542 1.090091 1.780588 0.000000 5 H 2.476593 1.092854 1.790159 1.790340 0.000000 6 C 1.846248 2.946140 3.883714 3.137128 3.132519 7 H 2.406727 3.136422 4.125384 2.936394 3.433660 8 H 2.406709 3.883686 4.716266 4.125503 4.123626 9 H 2.476580 3.133187 4.123752 3.435740 2.926026 10 C 1.846187 2.945694 3.135260 3.883289 3.133292 11 H 2.406572 3.883259 4.124167 4.715872 4.123924 12 H 2.406724 3.136309 2.934729 4.124540 3.435505 13 H 2.476605 3.132358 3.432648 4.123690 2.926397 6 7 8 9 10 6 C 0.000000 7 H 1.090123 0.000000 8 H 1.090122 1.780575 0.000000 9 H 1.092815 1.790277 1.790285 0.000000 10 C 2.946148 3.883693 3.136700 3.132941 0.000000 11 H 3.136089 4.124822 2.935574 3.433896 1.090095 12 H 3.883748 4.716306 4.125156 4.124036 1.090104 13 H 3.133480 4.124237 3.435442 2.926779 1.092852 11 12 13 11 H 0.000000 12 H 1.780586 0.000000 13 H 1.790316 1.790179 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000111 -0.000001 -0.475303 2 6 0 -0.844169 -1.476524 0.242652 3 1 0 -1.869610 -1.474934 -0.127217 4 1 0 -0.324218 -2.359384 -0.129514 5 1 0 -0.837512 -1.467342 1.335446 6 6 0 1.700979 0.007377 0.242769 7 1 0 2.212772 -0.880842 -0.128045 8 1 0 2.205215 0.899717 -0.128497 9 1 0 1.689578 0.007597 1.335525 10 6 0 -0.856956 1.469142 0.242652 11 1 0 -0.343418 2.356448 -0.127851 12 1 0 -1.881746 1.459770 -0.128890 13 1 0 -0.851959 1.459019 1.335446 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7283036 5.7264316 3.4362284 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1145313512 Hartrees. Warning! S atom 1 may be hypervalent but has no d functions. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.046525401 A.U. after 13 cycles Convg = 0.4695D-08 -V/T = 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.030124918 -0.000040316 0.000022696 2 6 0.014761578 0.008264934 0.014315529 3 1 -0.002027123 0.000217031 -0.001413194 4 1 -0.001989436 -0.001347866 -0.000517320 5 1 -0.000717313 -0.001734853 -0.002993646 6 6 0.014787640 -0.016493784 -0.000017154 7 1 -0.001997408 0.001114943 0.000902577 8 1 -0.001998950 0.001120409 -0.000897714 9 1 -0.000703356 0.003489473 0.000004166 10 6 0.014736704 0.008278372 -0.014331164 11 1 -0.001989659 -0.001349811 0.000517792 12 1 -0.002022348 0.000214672 0.001418939 13 1 -0.000715413 -0.001733205 0.002988494 ------------------------------------------------------------------- Cartesian Forces: Max 0.030124918 RMS 0.007933322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013889586 RMS 0.004104714 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.90D-02 DEPred=-1.71D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2790D+00 Trust test= 1.11D+00 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.03712 0.07241 Eigenvalues --- 0.07242 0.07242 0.07851 0.07851 0.07986 Eigenvalues --- 0.14672 0.14677 0.14853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17184 0.23051 0.27758 0.27758 0.37190 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40640 RFO step: Lambda=-5.59008948D-03 EMin= 6.34863033D-03 Quartic linear search produced a step of 0.49303. Iteration 1 RMS(Cart)= 0.07277626 RMS(Int)= 0.00644388 Iteration 2 RMS(Cart)= 0.01055884 RMS(Int)= 0.00358827 Iteration 3 RMS(Cart)= 0.00003485 RMS(Int)= 0.00358814 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00358814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48878 0.01389 0.06166 0.02537 0.08703 3.57581 R2 3.48890 0.01384 0.06172 0.02506 0.08678 3.57569 R3 3.48879 0.01389 0.06167 0.02538 0.08704 3.57583 R4 2.06000 0.00090 0.01873 -0.01041 0.00832 2.06833 R5 2.05997 0.00089 0.01872 -0.01042 0.00830 2.06827 R6 2.06519 -0.00068 0.02129 -0.01842 0.00288 2.06807 R7 2.06003 0.00090 0.01875 -0.01043 0.00831 2.06835 R8 2.06003 0.00090 0.01875 -0.01044 0.00831 2.06834 R9 2.06512 -0.00067 0.02126 -0.01837 0.00289 2.06801 R10 2.05998 0.00089 0.01872 -0.01042 0.00830 2.06828 R11 2.06000 0.00090 0.01873 -0.01040 0.00833 2.06832 R12 2.06519 -0.00068 0.02129 -0.01843 0.00286 2.06805 A1 1.84756 -0.00258 -0.03110 -0.05206 -0.09605 1.75151 A2 1.84721 -0.00250 -0.03127 -0.05110 -0.09531 1.75189 A3 1.84757 -0.00257 -0.03109 -0.05196 -0.09596 1.75161 A4 1.87242 -0.00206 -0.01884 -0.00384 -0.02325 1.84917 A5 1.87217 -0.00206 -0.01896 -0.00380 -0.02333 1.84884 A6 1.95990 -0.00402 0.02429 -0.05393 -0.02984 1.93006 A7 1.91137 0.00160 0.00036 0.01308 0.01231 1.92368 A8 1.92303 0.00320 0.00611 0.02429 0.03020 1.95323 A9 1.92334 0.00318 0.00627 0.02383 0.02989 1.95323 A10 1.87230 -0.00206 -0.01890 -0.00382 -0.02329 1.84901 A11 1.87228 -0.00207 -0.01891 -0.00388 -0.02336 1.84892 A12 1.95984 -0.00405 0.02426 -0.05417 -0.03011 1.92973 A13 1.91129 0.00160 0.00032 0.01317 0.01235 1.92364 A14 1.92325 0.00321 0.00622 0.02417 0.03018 1.95343 A15 1.92326 0.00321 0.00623 0.02417 0.03018 1.95345 A16 1.87220 -0.00206 -0.01895 -0.00379 -0.02331 1.84889 A17 1.87238 -0.00206 -0.01886 -0.00388 -0.02331 1.84908 A18 1.95991 -0.00401 0.02430 -0.05385 -0.02975 1.93016 A19 1.91137 0.00160 0.00036 0.01309 0.01231 1.92368 A20 1.92330 0.00318 0.00625 0.02386 0.02990 1.95320 A21 1.92307 0.00320 0.00613 0.02420 0.03013 1.95320 D1 3.09206 -0.00238 -0.02347 -0.05615 -0.07716 3.01490 D2 -1.13891 -0.00263 -0.04426 -0.04481 -0.08579 -1.22470 D3 0.97668 -0.00252 -0.03381 -0.05075 -0.08169 0.89500 D4 1.13595 0.00265 0.04472 0.04561 0.08705 1.22300 D5 -3.09502 0.00240 0.02392 0.05695 0.07842 -3.01660 D6 -0.97942 0.00251 0.03437 0.05102 0.08252 -0.89690 D7 1.13734 0.00262 0.04458 0.04506 0.08635 1.22369 D8 -3.09373 0.00236 0.02374 0.05647 0.07774 -3.01599 D9 -0.97819 0.00249 0.03416 0.05074 0.08202 -0.89617 D10 3.09319 -0.00236 -0.02372 -0.05612 -0.07738 3.01581 D11 -1.13788 -0.00261 -0.04457 -0.04472 -0.08599 -1.22387 D12 0.97766 -0.00249 -0.03414 -0.05044 -0.08171 0.89595 D13 3.09301 -0.00240 -0.02387 -0.05676 -0.07818 3.01483 D14 -1.13797 -0.00265 -0.04467 -0.04543 -0.08682 -1.22479 D15 0.97743 -0.00252 -0.03431 -0.05092 -0.08236 0.89507 D16 1.13690 0.00264 0.04431 0.04507 0.08611 1.22301 D17 -3.09407 0.00238 0.02352 0.05640 0.07747 -3.01660 D18 -0.97867 0.00252 0.03387 0.05092 0.08193 -0.89674 Item Value Threshold Converged? Maximum Force 0.013890 0.000450 NO RMS Force 0.004105 0.000300 NO Maximum Displacement 0.289422 0.001800 NO RMS Displacement 0.080159 0.001200 NO Predicted change in Energy=-4.162067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.853175 -1.547422 0.000218 2 6 0 0.021066 -0.708221 1.453489 3 1 0 -0.327765 0.329213 1.455869 4 1 0 -0.326474 -1.226211 2.352821 5 1 0 1.107439 -0.773537 1.338670 6 6 0 0.023376 -3.224314 -0.001568 7 1 0 -0.323257 -3.745653 0.896224 8 1 0 -0.325039 -3.744558 -0.899302 9 1 0 1.109488 -3.090343 -0.002557 10 6 0 0.018411 -0.706312 -1.453561 11 1 0 -0.329331 -1.224297 -2.352822 12 1 0 -0.331899 0.330623 -1.454992 13 1 0 1.104996 -0.770108 -1.339972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.892235 0.000000 3 H 2.432433 1.094513 0.000000 4 H 2.432145 1.094484 1.795514 0.000000 5 H 2.496870 1.094375 1.813727 1.813704 0.000000 6 C 1.892171 2.906531 3.856809 3.107725 2.996287 7 H 2.432254 3.107265 4.113119 2.910201 3.328080 8 H 2.432174 3.856781 4.705576 4.113195 3.985910 9 H 2.496530 2.996538 3.985733 3.329381 2.677029 10 C 1.892247 2.907052 3.107560 3.857173 2.997842 11 H 2.432204 3.857086 4.113334 4.705643 3.986804 12 H 2.432368 3.108544 2.910864 4.113782 3.330978 13 H 2.496949 2.997025 3.328368 3.986710 2.678645 6 7 8 9 10 6 C 0.000000 7 H 1.094523 0.000000 8 H 1.094519 1.795527 0.000000 9 H 1.094344 1.813834 1.813840 0.000000 10 C 2.906655 3.856918 3.107427 2.996576 0.000000 11 H 3.106905 4.112611 2.909374 3.328074 1.094488 12 H 3.856972 4.705774 4.112899 3.986248 1.094510 13 H 2.997391 3.986771 3.329646 2.678095 1.094367 11 12 13 11 H 0.000000 12 H 1.795517 0.000000 13 H 1.813683 1.813699 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000033 -0.000077 -0.576070 2 6 0 1.354213 -0.991284 0.298047 3 1 0 1.243299 -2.023281 -0.049282 4 1 0 2.304203 -0.574713 -0.051071 5 1 0 1.248350 -0.912404 1.384430 6 6 0 0.181631 1.668222 0.298051 7 1 0 1.130456 2.088290 -0.050164 8 1 0 -0.654525 2.282611 -0.050291 9 1 0 0.167233 1.536611 1.384356 10 6 0 -1.535779 -0.676804 0.298072 11 1 0 -2.373698 -0.064493 -0.049593 12 1 0 -1.650428 -1.707892 -0.050734 13 1 0 -1.414756 -0.624292 1.384458 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5674121 5.5655716 3.5410942 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.4312215440 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.051639174 A.U. after 13 cycles Convg = 0.4688D-08 -V/T = 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.000599736 0.000045886 -0.000017263 2 6 0.000223634 0.004542993 0.007863715 3 1 0.001355464 -0.002258777 0.000488419 4 1 0.001344925 0.001567421 -0.001664575 5 1 -0.003106779 -0.001012428 -0.001645338 6 6 0.000184129 -0.009079928 -0.000030111 7 1 0.001363507 0.000680537 -0.002199474 8 1 0.001385689 0.000681024 0.002204075 9 1 -0.003128464 0.001872720 0.000045736 10 6 0.000222999 0.004574298 -0.007891496 11 1 0.001342596 0.001580801 0.001650963 12 1 0.001348578 -0.002241349 -0.000503972 13 1 -0.003136013 -0.000953196 0.001699322 ------------------------------------------------------------------- Cartesian Forces: Max 0.009079928 RMS 0.002916222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005102113 RMS 0.002092556 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.11D-03 DEPred=-4.16D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 4.29D-01 DXNew= 8.4853D-01 1.2863D+00 Trust test= 1.23D+00 RLast= 4.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04341 0.07539 Eigenvalues --- 0.07540 0.07542 0.08113 0.08114 0.08323 Eigenvalues --- 0.12861 0.12866 0.14320 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17142 0.22140 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37261 0.41439 RFO step: Lambda=-1.07009338D-03 EMin= 6.34856953D-03 Quartic linear search produced a step of 0.03938. Iteration 1 RMS(Cart)= 0.01711163 RMS(Int)= 0.00023394 Iteration 2 RMS(Cart)= 0.00018174 RMS(Int)= 0.00012069 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57581 0.00505 0.00343 0.02694 0.03037 3.60618 R2 3.57569 0.00510 0.00342 0.02714 0.03056 3.60624 R3 3.57583 0.00507 0.00343 0.02703 0.03046 3.60629 R4 2.06833 -0.00257 0.00033 -0.00521 -0.00488 2.06345 R5 2.06827 -0.00254 0.00033 -0.00513 -0.00480 2.06347 R6 2.06807 -0.00285 0.00011 -0.00585 -0.00574 2.06233 R7 2.06835 -0.00256 0.00033 -0.00518 -0.00485 2.06350 R8 2.06834 -0.00258 0.00033 -0.00523 -0.00491 2.06344 R9 2.06801 -0.00287 0.00011 -0.00591 -0.00580 2.06221 R10 2.06828 -0.00253 0.00033 -0.00509 -0.00476 2.06352 R11 2.06832 -0.00256 0.00033 -0.00517 -0.00484 2.06348 R12 2.06805 -0.00289 0.00011 -0.00597 -0.00585 2.06220 A1 1.75151 0.00061 -0.00378 0.00431 0.00012 1.75163 A2 1.75189 0.00068 -0.00375 0.00492 0.00075 1.75265 A3 1.75161 0.00078 -0.00378 0.00567 0.00148 1.75309 A4 1.84917 0.00167 -0.00092 0.00944 0.00847 1.85764 A5 1.84884 0.00173 -0.00092 0.00978 0.00881 1.85765 A6 1.93006 -0.00417 -0.00118 -0.02731 -0.02851 1.90156 A7 1.92368 -0.00039 0.00048 0.00286 0.00324 1.92692 A8 1.95323 0.00063 0.00119 0.00297 0.00414 1.95737 A9 1.95323 0.00059 0.00118 0.00264 0.00380 1.95703 A10 1.84901 0.00170 -0.00092 0.00957 0.00860 1.85761 A11 1.84892 0.00174 -0.00092 0.00995 0.00898 1.85789 A12 1.92973 -0.00411 -0.00119 -0.02695 -0.02815 1.90158 A13 1.92364 -0.00040 0.00049 0.00284 0.00322 1.92686 A14 1.95343 0.00056 0.00119 0.00231 0.00348 1.95691 A15 1.95345 0.00058 0.00119 0.00272 0.00389 1.95734 A16 1.84889 0.00174 -0.00092 0.00989 0.00892 1.85781 A17 1.84908 0.00167 -0.00092 0.00935 0.00838 1.85745 A18 1.93016 -0.00418 -0.00117 -0.02736 -0.02855 1.90161 A19 1.92368 -0.00041 0.00049 0.00268 0.00306 1.92674 A20 1.95320 0.00062 0.00118 0.00305 0.00421 1.95742 A21 1.95320 0.00062 0.00119 0.00276 0.00393 1.95713 D1 3.01490 -0.00004 -0.00304 -0.00474 -0.00772 3.00718 D2 -1.22470 0.00111 -0.00338 0.00750 0.00425 -1.22045 D3 0.89500 0.00053 -0.00322 0.00129 -0.00184 0.89316 D4 1.22300 -0.00114 0.00343 -0.01276 -0.00946 1.21354 D5 -3.01660 0.00000 0.00309 -0.00052 0.00251 -3.01409 D6 -0.89690 -0.00058 0.00325 -0.00674 -0.00358 -0.90048 D7 1.22369 -0.00109 0.00340 -0.00818 -0.00491 1.21877 D8 -3.01599 0.00006 0.00306 0.00416 0.00717 -3.00882 D9 -0.89617 -0.00048 0.00323 -0.00164 0.00149 -0.89468 D10 3.01581 -0.00006 -0.00305 -0.00077 -0.00377 3.01205 D11 -1.22387 0.00109 -0.00339 0.01157 0.00832 -1.21555 D12 0.89595 0.00055 -0.00322 0.00577 0.00264 0.89859 D13 3.01483 -0.00008 -0.00308 -0.00345 -0.00648 3.00835 D14 -1.22479 0.00105 -0.00342 0.00858 0.00529 -1.21949 D15 0.89507 0.00046 -0.00324 0.00222 -0.00092 0.89415 D16 1.22301 -0.00104 0.00339 -0.01037 -0.00711 1.21590 D17 -3.01660 0.00008 0.00305 0.00167 0.00466 -3.01194 D18 -0.89674 -0.00051 0.00323 -0.00469 -0.00156 -0.89830 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.002093 0.000300 NO Maximum Displacement 0.035415 0.001800 NO RMS Displacement 0.017104 0.001200 NO Predicted change in Energy=-5.519415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.862348 -1.547515 0.000020 2 6 0 0.018825 -0.701356 1.466029 3 1 0 -0.317282 0.337548 1.470556 4 1 0 -0.319802 -1.214969 2.368177 5 1 0 1.098034 -0.784056 1.326441 6 6 0 0.020799 -3.239206 -0.001152 7 1 0 -0.316516 -3.764393 0.894818 8 1 0 -0.315252 -3.762814 -0.898481 9 1 0 1.099761 -3.075749 0.000011 10 6 0 0.014872 -0.698285 -1.466663 11 1 0 -0.321545 -1.213802 -2.368583 12 1 0 -0.326106 0.339047 -1.471691 13 1 0 1.094398 -0.775589 -1.326964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.908306 0.000000 3 H 2.452150 1.091929 0.000000 4 H 2.452164 1.091941 1.793331 0.000000 5 H 2.487039 1.091337 1.811597 1.811396 0.000000 6 C 1.908341 2.931434 3.882446 3.134847 2.991772 7 H 2.452172 3.133837 4.142149 2.944548 3.327110 8 H 2.452380 3.882659 4.735537 4.142776 3.977519 9 H 2.487041 2.992553 3.977576 3.329545 2.647881 10 C 1.908367 2.932696 3.132177 3.883936 2.997003 11 H 2.452369 3.883646 4.140736 4.736760 3.981594 12 H 2.452062 3.135541 2.942261 4.142414 3.334529 13 H 2.487089 2.993857 3.325362 3.980839 2.653422 6 7 8 9 10 6 C 0.000000 7 H 1.091955 0.000000 8 H 1.091923 1.793301 0.000000 9 H 1.091274 1.811285 1.811521 0.000000 10 C 2.933264 3.884255 3.134191 2.996741 0.000000 11 H 3.134356 4.141900 2.942567 3.331246 1.091969 12 H 3.884162 4.736948 4.141733 3.982441 1.091947 13 H 2.996631 3.982455 3.330799 2.655490 1.091269 11 12 13 11 H 0.000000 12 H 1.793258 0.000000 13 H 1.811600 1.811405 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000459 0.000219 -0.581072 2 6 0 0.598998 -1.583248 0.299221 3 1 0 -0.056768 -2.389741 -0.035217 4 1 0 1.621570 -1.757938 -0.041612 5 1 0 0.545835 -1.430505 1.378508 6 6 0 1.072889 1.309628 0.299349 7 1 0 2.098023 1.147807 -0.040181 8 1 0 0.710018 2.283304 -0.036172 9 1 0 0.972557 1.182766 1.378571 10 6 0 -1.671214 0.273319 0.299757 11 1 0 -2.042766 1.243648 -0.036111 12 1 0 -2.333385 -0.525901 -0.039541 13 1 0 -1.511786 0.244858 1.378942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4952972 5.4892628 3.4886984 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.4287790768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.052246740 A.U. after 13 cycles Convg = 0.4697D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.000674234 -0.000045841 0.000263360 2 6 0.000448598 0.001559427 0.002528193 3 1 0.000319456 -0.001056170 -0.000597186 4 1 0.000302572 -0.000010759 -0.001232595 5 1 -0.000833092 -0.000082424 -0.000224689 6 6 0.000434017 -0.003008394 -0.000012145 7 1 0.000290300 0.001086430 -0.000619486 8 1 0.000292184 0.001061713 0.000611270 9 1 -0.000809160 0.000252629 -0.000104465 10 6 0.000421586 0.001472188 -0.002638985 11 1 0.000316816 -0.000007925 0.001240914 12 1 0.000313475 -0.001060041 0.000625940 13 1 -0.000822517 -0.000160834 0.000159876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008394 RMS 0.001012508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001128549 RMS 0.000558861 Search for a local minimum. Step number 4 out of a maximum of 61 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 DE= -6.08D-04 DEPred=-5.52D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 8.08D-02 DXNew= 1.4270D+00 2.4238D-01 Trust test= 1.10D+00 RLast= 8.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00636 0.04338 0.07708 Eigenvalues --- 0.07709 0.07710 0.08009 0.08052 0.08056 Eigenvalues --- 0.12064 0.12873 0.12943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19613 0.22310 0.27758 0.27760 0.37170 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.38998 RFO step: Lambda=-7.24156699D-05 EMin= 6.34826671D-03 Quartic linear search produced a step of 0.15008. Iteration 1 RMS(Cart)= 0.00410462 RMS(Int)= 0.00002258 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60618 0.00061 0.00456 0.00344 0.00800 3.61417 R2 3.60624 0.00064 0.00459 0.00353 0.00811 3.61436 R3 3.60629 0.00072 0.00457 0.00389 0.00846 3.61475 R4 2.06345 -0.00110 -0.00073 -0.00259 -0.00332 2.06012 R5 2.06347 -0.00110 -0.00072 -0.00258 -0.00330 2.06017 R6 2.06233 -0.00081 -0.00086 -0.00161 -0.00247 2.05986 R7 2.06350 -0.00113 -0.00073 -0.00266 -0.00339 2.06011 R8 2.06344 -0.00110 -0.00074 -0.00257 -0.00331 2.06013 R9 2.06221 -0.00076 -0.00087 -0.00145 -0.00232 2.05989 R10 2.06352 -0.00113 -0.00071 -0.00268 -0.00339 2.06013 R11 2.06348 -0.00111 -0.00073 -0.00261 -0.00334 2.06014 R12 2.06220 -0.00076 -0.00088 -0.00145 -0.00233 2.05987 A1 1.75163 0.00026 0.00002 0.00038 0.00039 1.75202 A2 1.75265 0.00006 0.00011 -0.00143 -0.00132 1.75133 A3 1.75309 -0.00013 0.00022 -0.00319 -0.00297 1.75012 A4 1.85764 -0.00055 0.00127 -0.00503 -0.00377 1.85387 A5 1.85765 -0.00063 0.00132 -0.00558 -0.00428 1.85337 A6 1.90156 -0.00039 -0.00428 -0.00150 -0.00579 1.89577 A7 1.92692 0.00075 0.00049 0.00685 0.00732 1.93424 A8 1.95737 0.00033 0.00062 0.00196 0.00256 1.95993 A9 1.95703 0.00037 0.00057 0.00231 0.00286 1.95989 A10 1.85761 -0.00059 0.00129 -0.00510 -0.00383 1.85378 A11 1.85789 -0.00058 0.00135 -0.00536 -0.00403 1.85386 A12 1.90158 -0.00043 -0.00423 -0.00188 -0.00613 1.89545 A13 1.92686 0.00076 0.00048 0.00703 0.00749 1.93435 A14 1.95691 0.00040 0.00052 0.00277 0.00327 1.96018 A15 1.95734 0.00032 0.00058 0.00156 0.00212 1.95946 A16 1.85781 -0.00055 0.00134 -0.00498 -0.00366 1.85415 A17 1.85745 -0.00056 0.00126 -0.00491 -0.00367 1.85379 A18 1.90161 -0.00042 -0.00428 -0.00182 -0.00612 1.89549 A19 1.92674 0.00076 0.00046 0.00725 0.00769 1.93443 A20 1.95742 0.00030 0.00063 0.00150 0.00211 1.95953 A21 1.95713 0.00034 0.00059 0.00204 0.00261 1.95974 D1 3.00718 -0.00016 -0.00116 -0.00170 -0.00286 3.00432 D2 -1.22045 0.00012 0.00064 0.00100 0.00164 -1.21881 D3 0.89316 -0.00002 -0.00028 -0.00030 -0.00057 0.89259 D4 1.21354 -0.00010 -0.00142 0.00186 0.00044 1.21399 D5 -3.01409 0.00018 0.00038 0.00456 0.00494 -3.00914 D6 -0.90048 0.00004 -0.00054 0.00327 0.00273 -0.89775 D7 1.21877 -0.00020 -0.00074 -0.00372 -0.00445 1.21432 D8 -3.00882 0.00010 0.00108 -0.00074 0.00034 -3.00848 D9 -0.89468 -0.00010 0.00022 -0.00302 -0.00280 -0.89748 D10 3.01205 -0.00011 -0.00057 -0.00585 -0.00641 3.00563 D11 -1.21555 0.00019 0.00125 -0.00287 -0.00162 -1.21717 D12 0.89859 -0.00001 0.00040 -0.00516 -0.00476 0.89383 D13 3.00835 -0.00004 -0.00097 -0.00019 -0.00116 3.00719 D14 -1.21949 0.00030 0.00079 0.00332 0.00412 -1.21538 D15 0.89415 0.00015 -0.00014 0.00191 0.00178 0.89593 D16 1.21590 -0.00029 -0.00107 0.00048 -0.00059 1.21532 D17 -3.01194 0.00005 0.00070 0.00399 0.00469 -3.00725 D18 -0.89830 -0.00010 -0.00023 0.00258 0.00235 -0.89595 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.010792 0.001800 NO RMS Displacement 0.004110 0.001200 NO Predicted change in Energy=-4.562282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.865541 -1.547630 0.001049 2 6 0 0.018459 -0.698726 1.469282 3 1 0 -0.318602 0.338029 1.469424 4 1 0 -0.319037 -1.216096 2.367588 5 1 0 1.095334 -0.783451 1.323242 6 6 0 0.021498 -3.242128 -0.002332 7 1 0 -0.312154 -3.762166 0.895826 8 1 0 -0.317047 -3.761243 -0.899205 9 1 0 1.098029 -3.071038 -0.005614 10 6 0 0.016237 -0.697992 -1.468495 11 1 0 -0.320657 -1.215792 -2.366750 12 1 0 -0.321986 0.338393 -1.468475 13 1 0 1.093304 -0.781300 -1.323023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.912539 0.000000 3 H 2.451729 1.090170 0.000000 4 H 2.451344 1.090196 1.794994 0.000000 5 H 2.485396 1.090030 1.810608 1.810604 0.000000 6 C 1.912635 2.938460 3.885776 3.136445 2.992550 7 H 2.451741 3.134138 4.140128 2.940851 3.322115 8 H 2.451813 3.886040 4.734389 4.141221 3.975089 9 H 2.485241 2.994771 3.975465 3.328810 2.645547 10 C 1.912845 2.937778 3.133181 3.885405 2.994252 11 H 2.452242 3.885550 4.138913 4.734338 3.975926 12 H 2.451945 3.133996 2.937900 4.139060 3.325810 13 H 2.485459 2.993172 3.323272 3.975470 2.646266 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 H 1.090172 1.795038 0.000000 9 H 1.090046 1.810764 1.810339 0.000000 10 C 2.936373 3.884201 3.133477 2.990257 0.000000 11 H 3.132663 4.138659 2.938201 3.321079 1.090173 12 H 3.884286 4.733350 4.138974 3.972483 1.090178 13 H 2.991432 3.972929 3.323969 2.641683 1.090035 11 12 13 11 H 0.000000 12 H 1.795102 0.000000 13 H 1.810369 1.810501 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000646 0.000424 -0.583349 2 6 0 1.674977 0.268129 0.301385 3 1 0 2.328752 -0.537226 -0.033954 4 1 0 2.046553 1.235443 -0.037382 5 1 0 1.507451 0.243563 1.378185 6 6 0 -1.070577 1.315261 0.300877 7 1 0 -0.700800 2.284560 -0.034050 8 1 0 -2.093837 1.152486 -0.038118 9 1 0 -0.966036 1.182061 1.377692 10 6 0 -0.605385 -1.584029 0.300513 11 1 0 -1.628890 -1.748694 -0.036827 12 1 0 0.048064 -2.389175 -0.035988 13 1 0 -0.545693 -1.425964 1.377374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4811064 5.4743274 3.4820924 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.2714085685 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=2477336. SCF Done: E(RB3LYP) = -515.052293143 A.U. after 11 cycles Convg = 0.5557D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.000064207 0.000005014 -0.000414276 2 6 -0.000100794 0.000024993 0.000292534 3 1 0.000042362 -0.000047782 -0.000103042 4 1 0.000070274 -0.000026441 -0.000064158 5 1 0.000022741 0.000031591 0.000121878 6 6 -0.000092483 -0.000226784 0.000053770 7 1 0.000060517 0.000073312 -0.000005615 8 1 0.000011401 0.000121198 0.000003524 9 1 0.000039836 -0.000106895 0.000119214 10 6 -0.000102632 0.000213824 -0.000120727 11 1 0.000005493 -0.000068149 0.000109223 12 1 0.000042524 -0.000058343 0.000067811 13 1 0.000064969 0.000064461 -0.000060135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414276 RMS 0.000117254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000289306 RMS 0.000109816 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.64D-05 DEPred=-4.56D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 2.99D-02 DXNew= 1.4270D+00 8.9577D-02 Trust test= 1.02D+00 RLast= 2.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00641 0.04428 0.07553 Eigenvalues --- 0.07774 0.07777 0.07815 0.08089 0.08111 Eigenvalues --- 0.11096 0.12854 0.13625 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16129 Eigenvalues --- 0.19508 0.22126 0.27758 0.27796 0.36691 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.39181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.72173451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01392 -0.01392 Iteration 1 RMS(Cart)= 0.00295900 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.61417 0.00024 0.00011 0.00073 0.00084 3.61501 R2 3.61436 0.00014 0.00011 0.00037 0.00048 3.61484 R3 3.61475 0.00003 0.00012 0.00001 0.00013 3.61488 R4 2.06012 -0.00006 -0.00005 -0.00034 -0.00038 2.05974 R5 2.06017 -0.00007 -0.00005 -0.00036 -0.00041 2.05976 R6 2.05986 0.00002 -0.00003 -0.00009 -0.00013 2.05973 R7 2.06011 -0.00005 -0.00005 -0.00032 -0.00037 2.05974 R8 2.06013 -0.00007 -0.00005 -0.00036 -0.00040 2.05972 R9 2.05989 0.00002 -0.00003 -0.00009 -0.00012 2.05977 R10 2.06013 -0.00005 -0.00005 -0.00031 -0.00036 2.05977 R11 2.06014 -0.00007 -0.00005 -0.00035 -0.00040 2.05974 R12 2.05987 0.00003 -0.00003 -0.00007 -0.00010 2.05977 A1 1.75202 -0.00014 0.00001 -0.00002 -0.00002 1.75200 A2 1.75133 0.00009 -0.00002 0.00170 0.00168 1.75301 A3 1.75012 0.00029 -0.00004 0.00319 0.00315 1.75328 A4 1.85387 -0.00010 -0.00005 -0.00066 -0.00071 1.85316 A5 1.85337 0.00001 -0.00006 0.00011 0.00005 1.85342 A6 1.89577 0.00017 -0.00008 0.00070 0.00062 1.89639 A7 1.93424 0.00008 0.00010 0.00100 0.00110 1.93534 A8 1.95993 -0.00005 0.00004 -0.00046 -0.00042 1.95951 A9 1.95989 -0.00010 0.00004 -0.00066 -0.00062 1.95926 A10 1.85378 -0.00005 -0.00005 -0.00044 -0.00049 1.85329 A11 1.85386 -0.00014 -0.00006 -0.00078 -0.00084 1.85302 A12 1.89545 0.00019 -0.00009 0.00090 0.00082 1.89626 A13 1.93435 0.00009 0.00010 0.00085 0.00095 1.93531 A14 1.96018 -0.00011 0.00005 -0.00089 -0.00084 1.95934 A15 1.95946 0.00002 0.00003 0.00032 0.00035 1.95982 A16 1.85415 -0.00021 -0.00005 -0.00137 -0.00142 1.85273 A17 1.85379 -0.00009 -0.00005 -0.00056 -0.00062 1.85317 A18 1.89549 0.00020 -0.00009 0.00107 0.00098 1.89647 A19 1.93443 0.00010 0.00011 0.00078 0.00088 1.93531 A20 1.95953 0.00001 0.00003 0.00008 0.00011 1.95963 A21 1.95974 -0.00003 0.00004 -0.00009 -0.00005 1.95969 D1 3.00432 0.00011 -0.00004 0.00031 0.00027 3.00458 D2 -1.21881 0.00016 0.00002 0.00119 0.00121 -1.21760 D3 0.89259 0.00014 -0.00001 0.00084 0.00083 0.89342 D4 1.21399 -0.00018 0.00001 -0.00341 -0.00340 1.21058 D5 -3.00914 -0.00013 0.00007 -0.00252 -0.00246 -3.01160 D6 -0.89775 -0.00015 0.00004 -0.00287 -0.00283 -0.90058 D7 1.21432 -0.00007 -0.00006 0.00129 0.00122 1.21554 D8 -3.00848 -0.00006 0.00000 0.00167 0.00167 -3.00681 D9 -0.89748 -0.00001 -0.00004 0.00210 0.00206 -0.89542 D10 3.00563 0.00006 -0.00009 0.00378 0.00369 3.00933 D11 -1.21717 0.00007 -0.00002 0.00417 0.00415 -1.21302 D12 0.89383 0.00012 -0.00007 0.00460 0.00453 0.89836 D13 3.00719 -0.00002 -0.00002 0.00002 0.00001 3.00719 D14 -1.21538 -0.00005 0.00006 -0.00003 0.00003 -1.21535 D15 0.89593 -0.00003 0.00002 0.00013 0.00015 0.89608 D16 1.21532 0.00003 -0.00001 -0.00107 -0.00108 1.21423 D17 -3.00725 0.00001 0.00007 -0.00112 -0.00106 -3.00831 D18 -0.89595 0.00003 0.00003 -0.00096 -0.00093 -0.89688 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.009774 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-2.708776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.863322 -1.547617 -0.000078 2 6 0 0.019200 -0.699144 1.469871 3 1 0 -0.317166 0.337623 1.468606 4 1 0 -0.319550 -1.216494 2.367453 5 1 0 1.096278 -0.784166 1.326018 6 6 0 0.021760 -3.243428 -0.001243 7 1 0 -0.315429 -3.762751 0.895770 8 1 0 -0.314869 -3.760912 -0.899520 9 1 0 1.098581 -3.074550 -0.000442 10 6 0 0.015709 -0.696252 -1.470358 11 1 0 -0.322072 -1.215238 -2.367367 12 1 0 -0.324441 0.339280 -1.469234 13 1 0 1.093159 -0.777493 -1.326959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.912982 0.000000 3 H 2.451417 1.089967 0.000000 4 H 2.451639 1.089980 1.795330 0.000000 5 H 2.486247 1.089963 1.810128 1.809990 0.000000 6 C 1.912890 2.938973 3.885775 3.136188 2.994024 7 H 2.451438 3.134845 4.140194 2.940968 3.324154 8 H 2.451218 3.885877 4.733499 4.140918 3.975598 9 H 2.486079 2.994902 3.975596 3.327221 2.646765 10 C 1.912915 2.940232 3.133242 3.887395 2.999179 11 H 2.451017 3.886799 4.138367 4.734821 3.979778 12 H 2.451366 3.136041 2.937849 4.140124 3.330768 13 H 2.486267 2.996962 3.323805 3.979592 2.652988 6 7 8 9 10 6 C 0.000000 7 H 1.089966 0.000000 8 H 1.089959 1.795291 0.000000 9 H 1.089984 1.810039 1.810325 0.000000 10 C 2.940483 3.887368 3.134849 2.998260 0.000000 11 H 3.135334 4.139798 2.938551 3.328307 1.089985 12 H 3.887243 4.734975 4.139595 3.979520 1.089969 13 H 2.997709 3.979499 3.326566 2.652574 1.089982 11 12 13 11 H 0.000000 12 H 1.795320 0.000000 13 H 1.810234 1.810252 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000469 0.000165 -0.581959 2 6 0 0.746073 -1.524410 0.299998 3 1 0 0.164837 -2.383631 -0.034567 4 1 0 1.778804 -1.597323 -0.040892 5 1 0 0.676590 -1.372790 1.377125 6 6 0 0.948269 1.407599 0.300181 7 1 0 1.981634 1.336642 -0.039150 8 1 0 0.491924 2.338553 -0.036101 9 1 0 0.856824 1.267831 1.377292 10 6 0 -1.693636 0.116561 0.300584 11 1 0 -2.148092 1.048051 -0.036855 12 1 0 -2.272209 -0.742974 -0.037771 13 1 0 -1.527038 0.104494 1.377691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4781745 5.4731095 3.4771685 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.2337245254 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=2477336. SCF Done: E(RB3LYP) = -515.052309672 A.U. after 11 cycles Convg = 0.1762D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.000069804 0.000020884 0.000063545 2 6 0.000011623 0.000015442 0.000016557 3 1 -0.000029577 0.000078019 0.000017926 4 1 -0.000070530 -0.000051436 0.000023737 5 1 0.000055068 -0.000007564 0.000007589 6 6 0.000010253 0.000063436 -0.000069745 7 1 -0.000051431 0.000002592 0.000075973 8 1 -0.000001200 -0.000047103 -0.000066246 9 1 0.000075734 -0.000045761 -0.000055778 10 6 0.000045964 -0.000044006 0.000079572 11 1 -0.000010839 -0.000035668 -0.000062052 12 1 -0.000016289 0.000064264 0.000014702 13 1 0.000051027 -0.000013100 -0.000045779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079572 RMS 0.000047685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096471 RMS 0.000050708 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.65D-05 DEPred=-2.71D-06 R= 6.10D+00 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.4270D+00 3.2282D-02 Trust test= 6.10D+00 RLast= 1.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00626 0.00635 0.00710 0.03945 0.07445 Eigenvalues --- 0.07773 0.07811 0.07874 0.08098 0.08126 Eigenvalues --- 0.10659 0.12897 0.14675 0.15909 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17843 Eigenvalues --- 0.18482 0.22051 0.27722 0.27768 0.37182 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37496 0.41203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.97048205D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91708 0.08698 -0.00406 Iteration 1 RMS(Cart)= 0.00151312 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.61501 0.00005 -0.00004 0.00025 0.00022 3.61523 R2 3.61484 0.00005 -0.00001 0.00016 0.00015 3.61499 R3 3.61488 0.00002 0.00002 -0.00004 -0.00001 3.61487 R4 2.05974 0.00009 0.00002 0.00011 0.00013 2.05987 R5 2.05976 0.00006 0.00002 0.00004 0.00006 2.05983 R6 2.05973 0.00006 0.00000 0.00008 0.00008 2.05981 R7 2.05974 0.00008 0.00002 0.00010 0.00012 2.05985 R8 2.05972 0.00007 0.00002 0.00007 0.00009 2.05981 R9 2.05977 0.00007 0.00000 0.00013 0.00013 2.05990 R10 2.05977 0.00008 0.00002 0.00010 0.00011 2.05989 R11 2.05974 0.00006 0.00002 0.00005 0.00007 2.05981 R12 2.05977 0.00004 0.00000 0.00005 0.00004 2.05981 A1 1.75200 0.00007 0.00000 0.00066 0.00066 1.75266 A2 1.75301 0.00007 -0.00014 0.00108 0.00094 1.75395 A3 1.75328 -0.00010 -0.00027 0.00026 -0.00001 1.75326 A4 1.85316 0.00002 0.00004 0.00000 0.00004 1.85320 A5 1.85342 -0.00009 -0.00002 -0.00047 -0.00049 1.85293 A6 1.89639 0.00003 -0.00007 0.00033 0.00026 1.89665 A7 1.93534 0.00001 -0.00006 0.00015 0.00009 1.93542 A8 1.95951 0.00000 0.00005 -0.00001 0.00003 1.95954 A9 1.95926 0.00003 0.00006 -0.00002 0.00005 1.95931 A10 1.85329 -0.00009 0.00003 -0.00054 -0.00051 1.85278 A11 1.85302 0.00003 0.00005 0.00004 0.00009 1.85312 A12 1.89626 0.00009 -0.00009 0.00067 0.00058 1.89684 A13 1.93531 0.00001 -0.00005 0.00023 0.00019 1.93549 A14 1.95934 0.00001 0.00008 -0.00011 -0.00003 1.95931 A15 1.95982 -0.00006 -0.00002 -0.00028 -0.00030 1.95951 A16 1.85273 -0.00002 0.00010 -0.00044 -0.00033 1.85240 A17 1.85317 -0.00002 0.00004 -0.00018 -0.00015 1.85302 A18 1.89647 0.00007 -0.00011 0.00063 0.00052 1.89699 A19 1.93531 0.00001 -0.00004 0.00016 0.00012 1.93543 A20 1.95963 -0.00004 0.00000 -0.00024 -0.00024 1.95939 A21 1.95969 0.00000 0.00001 0.00007 0.00008 1.95977 D1 3.00458 -0.00002 -0.00003 -0.00039 -0.00043 3.00415 D2 -1.21760 -0.00005 -0.00009 -0.00045 -0.00055 -1.21815 D3 0.89342 -0.00005 -0.00007 -0.00056 -0.00063 0.89279 D4 1.21058 0.00005 0.00028 -0.00107 -0.00078 1.20980 D5 -3.01160 0.00002 0.00022 -0.00112 -0.00090 -3.01250 D6 -0.90058 0.00002 0.00025 -0.00123 -0.00098 -0.90156 D7 1.21554 -0.00005 -0.00012 -0.00258 -0.00270 1.21285 D8 -3.00681 -0.00005 -0.00014 -0.00255 -0.00268 -3.00949 D9 -0.89542 -0.00006 -0.00018 -0.00250 -0.00268 -0.89810 D10 3.00933 0.00002 -0.00033 -0.00124 -0.00157 3.00776 D11 -1.21302 0.00001 -0.00035 -0.00121 -0.00156 -1.21458 D12 0.89836 0.00001 -0.00040 -0.00116 -0.00155 0.89681 D13 3.00719 0.00004 -0.00001 0.00170 0.00169 3.00889 D14 -1.21535 0.00003 0.00001 0.00158 0.00159 -1.21375 D15 0.89608 0.00006 -0.00001 0.00190 0.00189 0.89797 D16 1.21423 -0.00002 0.00009 0.00070 0.00079 1.21502 D17 -3.00831 -0.00004 0.00011 0.00058 0.00069 -3.00762 D18 -0.89688 -0.00001 0.00009 0.00090 0.00099 -0.89589 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004749 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-4.664052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.862544 -1.547454 -0.000080 2 6 0 0.018721 -0.698846 1.470695 3 1 0 -0.317504 0.338039 1.469003 4 1 0 -0.321373 -1.216289 2.367755 5 1 0 1.096013 -0.784069 1.328234 6 6 0 0.022215 -3.243522 -0.001653 7 1 0 -0.313757 -3.761713 0.896545 8 1 0 -0.316134 -3.761685 -0.898949 9 1 0 1.099234 -3.075480 -0.002955 10 6 0 0.015999 -0.696300 -1.470765 11 1 0 -0.323161 -1.214935 -2.367529 12 1 0 -0.323477 0.339493 -1.468934 13 1 0 1.093605 -0.778381 -1.328850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.913097 0.000000 3 H 2.451603 1.090037 0.000000 4 H 2.451363 1.090013 1.795468 0.000000 5 H 2.486588 1.090007 1.810241 1.810083 0.000000 6 C 1.912968 2.939931 3.886620 3.137168 2.995087 7 H 2.451131 3.133902 4.139527 2.940017 3.322675 8 H 2.451397 3.886942 4.734441 4.141307 3.977524 9 H 2.486654 2.997923 3.978181 3.330914 2.650027 10 C 1.912907 2.941462 3.134217 3.888244 3.001421 11 H 2.450778 3.887826 4.138930 4.735285 3.982256 12 H 2.451264 3.136345 2.937943 4.140126 3.331890 13 H 2.486688 2.999859 3.326500 3.982313 2.657091 6 7 8 9 10 6 C 0.000000 7 H 1.090027 0.000000 8 H 1.090006 1.795496 0.000000 9 H 1.090050 1.810127 1.810235 0.000000 10 C 2.940521 3.887113 3.135900 2.998060 0.000000 11 H 3.135573 4.140090 2.939848 3.328070 1.090045 12 H 3.887211 4.734498 4.140604 3.979352 1.090007 13 H 2.997707 3.979110 3.327504 2.652300 1.090005 11 12 13 11 H 0.000000 12 H 1.795473 0.000000 13 H 1.810155 1.810355 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000350 -0.000339 -0.581483 2 6 0 1.286137 -1.108437 0.300000 3 1 0 1.089290 -2.127169 -0.034093 4 1 0 2.263930 -0.769280 -0.042085 5 1 0 1.163725 -0.996014 1.377261 6 6 0 0.317846 1.667460 0.299792 7 1 0 1.296903 2.007146 -0.038174 8 1 0 -0.466656 2.344290 -0.038692 9 1 0 0.286522 1.504617 1.377155 10 6 0 -1.603472 -0.558568 0.300329 11 1 0 -2.387365 0.118624 -0.038967 12 1 0 -1.796659 -1.576894 -0.037021 13 1 0 -1.447157 -0.502633 1.377616 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4773321 5.4724311 3.4755086 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.2178708584 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=2477336. SCF Done: E(RB3LYP) = -515.052308696 A.U. after 10 cycles Convg = 0.7986D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.000116170 0.000232251 -0.000062579 2 6 0.000050246 0.000019884 -0.000067987 3 1 -0.000021957 0.000016568 -0.000003763 4 1 -0.000054340 -0.000019590 0.000013371 5 1 0.000051429 -0.000036074 0.000015155 6 6 0.000030389 -0.000039061 0.000080549 7 1 -0.000028295 -0.000030225 0.000012377 8 1 -0.000026463 -0.000031852 -0.000024906 9 1 0.000014827 0.000003842 0.000011994 10 6 0.000034733 -0.000149500 0.000049625 11 1 -0.000008564 0.000004884 -0.000021086 12 1 -0.000001924 0.000036536 -0.000004692 13 1 0.000076087 -0.000007662 0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232251 RMS 0.000058758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124401 RMS 0.000038521 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= 9.76D-07 DEPred=-4.66D-07 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.80D-03 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00553 0.00636 0.00698 0.04613 0.07152 Eigenvalues --- 0.07800 0.07832 0.07924 0.08127 0.08514 Eigenvalues --- 0.09613 0.12419 0.14746 0.15494 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16257 0.18337 Eigenvalues --- 0.20260 0.22371 0.27683 0.31781 0.37194 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37233 0.38333 0.38599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.67847987D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96757 0.00843 0.02173 0.00226 Iteration 1 RMS(Cart)= 0.00098390 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.61523 -0.00003 -0.00005 0.00027 0.00023 3.61546 R2 3.61499 0.00012 -0.00003 0.00072 0.00068 3.61567 R3 3.61487 -0.00007 -0.00002 -0.00004 -0.00007 3.61480 R4 2.05987 0.00001 0.00001 0.00005 0.00006 2.05993 R5 2.05983 0.00004 0.00002 0.00009 0.00010 2.05993 R6 2.05981 0.00005 0.00001 0.00014 0.00014 2.05996 R7 2.05985 0.00002 0.00001 0.00005 0.00006 2.05992 R8 2.05981 0.00004 0.00001 0.00010 0.00011 2.05993 R9 2.05990 0.00004 0.00000 0.00012 0.00012 2.06002 R10 2.05989 0.00002 0.00001 0.00005 0.00006 2.05995 R11 2.05981 0.00005 0.00001 0.00010 0.00012 2.05993 R12 2.05981 0.00005 0.00001 0.00012 0.00013 2.05994 A1 1.75266 -0.00008 -0.00002 -0.00052 -0.00054 1.75212 A2 1.75395 0.00005 -0.00007 0.00067 0.00060 1.75455 A3 1.75326 -0.00003 -0.00007 -0.00020 -0.00027 1.75300 A4 1.85320 -0.00001 0.00002 -0.00006 -0.00003 1.85317 A5 1.85293 -0.00006 0.00002 -0.00071 -0.00068 1.85224 A6 1.89665 0.00002 -0.00001 0.00023 0.00022 1.89687 A7 1.93542 0.00001 -0.00005 0.00011 0.00006 1.93549 A8 1.95954 0.00003 0.00000 0.00037 0.00037 1.95991 A9 1.95931 0.00001 0.00001 -0.00001 0.00000 1.95931 A10 1.85278 0.00006 0.00004 0.00006 0.00010 1.85287 A11 1.85312 0.00002 0.00003 0.00004 0.00006 1.85318 A12 1.89684 -0.00003 -0.00002 0.00003 0.00001 1.89685 A13 1.93549 -0.00002 -0.00005 0.00013 0.00008 1.93557 A14 1.95931 -0.00001 0.00001 -0.00006 -0.00005 1.95926 A15 1.95951 -0.00001 0.00000 -0.00017 -0.00018 1.95933 A16 1.85240 0.00000 0.00005 -0.00031 -0.00025 1.85214 A17 1.85302 -0.00005 0.00003 -0.00047 -0.00044 1.85258 A18 1.89699 0.00004 -0.00003 0.00052 0.00049 1.89748 A19 1.93543 -0.00001 -0.00004 -0.00001 -0.00005 1.93538 A20 1.95939 0.00001 0.00000 0.00012 0.00013 1.95951 A21 1.95977 0.00000 -0.00001 0.00010 0.00010 1.95987 D1 3.00415 0.00000 0.00001 -0.00060 -0.00058 3.00357 D2 -1.21815 -0.00002 -0.00002 -0.00084 -0.00085 -1.21900 D3 0.89279 -0.00004 0.00000 -0.00112 -0.00112 0.89167 D4 1.20980 0.00004 0.00011 -0.00042 -0.00032 1.20948 D5 -3.01250 0.00001 0.00008 -0.00067 -0.00059 -3.01309 D6 -0.90156 0.00000 0.00009 -0.00095 -0.00086 -0.90242 D7 1.21285 -0.00001 0.00007 -0.00094 -0.00087 1.21198 D8 -3.00949 0.00000 0.00005 -0.00074 -0.00070 -3.01019 D9 -0.89810 -0.00002 0.00004 -0.00091 -0.00087 -0.89897 D10 3.00776 0.00001 -0.00002 -0.00040 -0.00043 3.00733 D11 -1.21458 0.00002 -0.00005 -0.00021 -0.00026 -1.21484 D12 0.89681 0.00001 -0.00005 -0.00038 -0.00043 0.89638 D13 3.00889 -0.00001 -0.00005 0.00107 0.00102 3.00991 D14 -1.21375 -0.00005 -0.00006 0.00068 0.00062 -1.21313 D15 0.89797 -0.00005 -0.00007 0.00082 0.00075 0.89872 D16 1.21502 0.00007 0.00000 0.00151 0.00151 1.21653 D17 -3.00762 0.00003 -0.00001 0.00112 0.00111 -3.00651 D18 -0.89589 0.00003 -0.00001 0.00126 0.00124 -0.89465 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002860 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-2.275044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.862633 -1.546931 -0.000302 2 6 0 0.018582 -0.698954 1.471023 3 1 0 -0.317021 0.338165 1.469249 4 1 0 -0.322886 -1.216551 2.367538 5 1 0 1.095991 -0.785212 1.329498 6 6 0 0.022561 -3.243179 -0.001511 7 1 0 -0.312924 -3.761143 0.897042 8 1 0 -0.315907 -3.761788 -0.898578 9 1 0 1.099619 -3.074964 -0.003313 10 6 0 0.016013 -0.696399 -1.471239 11 1 0 -0.324451 -1.214563 -2.367819 12 1 0 -0.322861 0.339657 -1.468775 13 1 0 1.093754 -0.779280 -1.330295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.913217 0.000000 3 H 2.451705 1.090068 0.000000 4 H 2.450947 1.090067 1.795578 0.000000 5 H 2.486924 1.090083 1.810554 1.810192 0.000000 6 C 1.913329 2.939634 3.886447 3.136709 2.994234 7 H 2.451560 3.133106 4.139053 2.938947 3.320878 8 H 2.451816 3.886880 4.734577 4.140748 3.977157 9 H 2.487032 2.997954 3.978034 3.331389 2.649408 10 C 1.912872 2.942263 3.134916 3.888652 3.003059 11 H 2.450560 3.888474 4.139337 4.735357 3.983987 12 H 2.450914 3.136512 2.938030 4.139937 3.332987 13 H 2.487091 3.001638 3.328125 3.983974 2.659800 6 7 8 9 10 6 C 0.000000 7 H 1.090061 0.000000 8 H 1.090067 1.795623 0.000000 9 H 1.090117 1.810182 1.810232 0.000000 10 C 2.940448 3.887108 3.136036 2.997762 0.000000 11 H 3.136098 4.140594 2.940594 3.328656 1.090077 12 H 3.887016 4.734316 4.140896 3.978776 1.090070 13 H 2.997319 3.978854 3.326992 2.651618 1.090073 11 12 13 11 H 0.000000 12 H 1.795517 0.000000 13 H 1.810313 1.810523 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000559 -0.000863 -0.581566 2 6 0 1.318665 -1.069755 0.300203 3 1 0 1.151754 -2.094179 -0.032879 4 1 0 2.285521 -0.701857 -0.043435 5 1 0 1.194135 -0.959711 1.377544 6 6 0 0.268841 1.676027 0.299510 7 1 0 1.237775 2.043977 -0.038148 8 1 0 -0.534961 2.329752 -0.039299 9 1 0 0.241849 1.512639 1.376974 10 6 0 -1.586669 -0.605051 0.300644 11 1 0 -2.390062 0.048154 -0.040162 12 1 0 -1.749232 -1.629105 -0.035717 13 1 0 -1.432851 -0.543196 1.378036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783974 5.4698694 3.4752065 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.2066620068 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=2477336. SCF Done: E(RB3LYP) = -515.052297596 A.U. after 9 cycles Convg = 0.1720D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 0.000022346 0.000031898 -0.000006046 2 6 0.000016497 -0.000007625 -0.000086420 3 1 0.000014131 -0.000009684 0.000002870 4 1 -0.000023691 0.000021698 0.000011866 5 1 -0.000002853 -0.000024594 0.000012740 6 6 0.000007425 -0.000022492 0.000030991 7 1 -0.000035263 -0.000020539 -0.000007490 8 1 -0.000025722 0.000008903 0.000009362 9 1 -0.000043443 0.000021024 0.000034369 10 6 0.000006174 -0.000053193 0.000029445 11 1 0.000016888 0.000027777 -0.000024013 12 1 0.000036752 0.000016851 -0.000031206 13 1 0.000010757 0.000009976 0.000023531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086420 RMS 0.000026761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059558 RMS 0.000023596 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= 1.11D-05 DEPred=-2.28D-07 R=-4.88D+01 Trust test=-4.88D+01 RLast= 3.95D-03 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00483 0.00645 0.00875 0.04507 0.07533 Eigenvalues --- 0.07812 0.07843 0.07917 0.08044 0.08141 Eigenvalues --- 0.10223 0.12509 0.14809 0.15760 0.16000 Eigenvalues --- 0.16000 0.16000 0.16142 0.17236 0.18345 Eigenvalues --- 0.22098 0.23564 0.28201 0.28672 0.37088 Eigenvalues --- 0.37216 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37317 0.38108 0.42045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.26003316D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85026 -0.15326 0.31277 -0.02259 0.01282 Iteration 1 RMS(Cart)= 0.00070015 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.61546 -0.00005 -0.00019 0.00003 -0.00017 3.61529 R2 3.61567 0.00000 -0.00025 0.00015 -0.00009 3.61557 R3 3.61480 -0.00001 -0.00009 0.00009 0.00000 3.61480 R4 2.05993 -0.00002 -0.00001 0.00001 0.00000 2.05993 R5 2.05993 0.00001 0.00000 0.00003 0.00004 2.05997 R6 2.05996 0.00000 -0.00002 0.00002 0.00000 2.05996 R7 2.05992 0.00001 0.00000 0.00005 0.00004 2.05996 R8 2.05993 -0.00001 -0.00001 0.00001 0.00000 2.05993 R9 2.06002 -0.00002 -0.00003 0.00000 -0.00003 2.05999 R10 2.05995 0.00000 0.00000 0.00004 0.00004 2.05999 R11 2.05993 0.00001 0.00000 0.00005 0.00005 2.05998 R12 2.05994 -0.00001 0.00000 -0.00002 -0.00002 2.05992 A1 1.75212 -0.00005 -0.00012 -0.00003 -0.00016 1.75196 A2 1.75455 -0.00003 -0.00034 0.00009 -0.00025 1.75430 A3 1.75300 0.00005 0.00011 0.00001 0.00012 1.75312 A4 1.85317 0.00001 0.00003 0.00005 0.00008 1.85325 A5 1.85224 0.00001 0.00031 -0.00026 0.00005 1.85229 A6 1.89687 -0.00001 -0.00003 0.00003 0.00000 1.89687 A7 1.93549 -0.00002 -0.00012 -0.00003 -0.00015 1.93534 A8 1.95991 0.00001 -0.00010 0.00012 0.00002 1.95993 A9 1.95931 -0.00001 -0.00006 0.00007 0.00001 1.95932 A10 1.85287 0.00004 0.00018 -0.00009 0.00009 1.85297 A11 1.85318 -0.00001 0.00001 -0.00003 -0.00002 1.85316 A12 1.89685 -0.00006 -0.00009 -0.00011 -0.00020 1.89665 A13 1.93557 -0.00001 -0.00016 0.00009 -0.00007 1.93550 A14 1.95926 0.00001 -0.00003 0.00010 0.00007 1.95933 A15 1.95933 0.00003 0.00010 0.00002 0.00011 1.95944 A16 1.85214 0.00004 0.00017 0.00009 0.00026 1.85241 A17 1.85258 0.00002 0.00015 -0.00002 0.00014 1.85272 A18 1.89748 -0.00001 -0.00014 0.00008 -0.00006 1.89742 A19 1.93538 -0.00003 -0.00012 -0.00008 -0.00020 1.93518 A20 1.95951 0.00001 0.00003 0.00002 0.00005 1.95957 A21 1.95987 -0.00002 -0.00007 -0.00009 -0.00016 1.95970 D1 3.00357 0.00001 0.00026 -0.00116 -0.00090 3.00267 D2 -1.21900 0.00001 0.00028 -0.00129 -0.00101 -1.22001 D3 0.89167 0.00000 0.00037 -0.00135 -0.00097 0.89070 D4 1.20948 -0.00002 0.00025 -0.00118 -0.00093 1.20855 D5 -3.01309 -0.00003 0.00027 -0.00132 -0.00104 -3.01413 D6 -0.90242 -0.00003 0.00036 -0.00137 -0.00100 -0.90343 D7 1.21198 0.00002 0.00102 0.00012 0.00113 1.21311 D8 -3.01019 0.00003 0.00093 0.00016 0.00109 -3.00910 D9 -0.89897 0.00002 0.00100 0.00011 0.00110 -0.89787 D10 3.00733 0.00000 0.00066 0.00020 0.00086 3.00819 D11 -1.21484 0.00000 0.00057 0.00025 0.00082 -1.21402 D12 0.89638 0.00000 0.00064 0.00019 0.00083 0.89721 D13 3.00991 -0.00002 -0.00065 0.00018 -0.00047 3.00943 D14 -1.21313 -0.00002 -0.00063 0.00012 -0.00051 -1.21364 D15 0.89872 -0.00004 -0.00071 0.00005 -0.00066 0.89807 D16 1.21653 0.00003 -0.00047 0.00019 -0.00028 1.21625 D17 -3.00651 0.00002 -0.00045 0.00013 -0.00031 -3.00682 D18 -0.89465 0.00000 -0.00052 0.00006 -0.00046 -0.89511 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001932 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-6.958938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.862761 -1.547117 -0.000205 2 6 0 0.018820 -0.699114 1.470771 3 1 0 -0.316026 0.338246 1.468559 4 1 0 -0.323168 -1.215979 2.367535 5 1 0 1.096188 -0.786234 1.329448 6 6 0 0.022596 -3.243224 -0.001363 7 1 0 -0.313480 -3.761656 0.896726 8 1 0 -0.315162 -3.761531 -0.898876 9 1 0 1.099589 -3.074679 -0.002293 10 6 0 0.015688 -0.696328 -1.471112 11 1 0 -0.324327 -1.214523 -2.367872 12 1 0 -0.323551 0.339634 -1.468888 13 1 0 1.093429 -0.778637 -1.329913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.913129 0.000000 3 H 2.451689 1.090066 0.000000 4 H 2.450919 1.090088 1.795501 0.000000 5 H 2.486846 1.090084 1.810568 1.810214 0.000000 6 C 1.913280 2.939335 3.886164 3.137030 2.993403 7 H 2.451607 3.133546 4.139589 2.940041 3.320775 8 H 2.451755 3.886536 4.734229 4.141176 3.976145 9 H 2.486819 2.996880 3.976862 3.330929 2.647740 10 C 1.912872 2.941886 3.134014 3.888454 3.003115 11 H 2.450791 3.888261 4.138763 4.735407 3.983901 12 H 2.451042 3.136528 2.937457 4.139815 3.333755 13 H 2.487038 3.000822 3.326475 3.983608 2.659373 6 7 8 9 10 6 C 0.000000 7 H 1.090084 0.000000 8 H 1.090069 1.795602 0.000000 9 H 1.090101 1.810231 1.810289 0.000000 10 C 2.940559 3.887318 3.135663 2.998137 0.000000 11 H 3.136295 4.140724 2.940286 3.329216 1.090098 12 H 3.887199 4.734639 4.140596 3.979166 1.090094 13 H 2.997652 3.979411 3.326797 2.652248 1.090063 11 12 13 11 H 0.000000 12 H 1.795432 0.000000 13 H 1.810355 1.810435 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000670 -0.000677 -0.581643 2 6 0 1.207963 -1.193016 0.300170 3 1 0 0.941485 -2.196401 -0.032173 4 1 0 2.206050 -0.921821 -0.044165 5 1 0 1.095375 -1.070655 1.377498 6 6 0 0.431019 1.641776 0.299625 7 1 0 1.430796 1.914161 -0.038803 8 1 0 -0.305837 2.370553 -0.038277 9 1 0 0.389209 1.481179 1.377021 10 6 0 -1.637963 -0.447770 0.300661 11 1 0 -2.374123 0.280704 -0.039499 12 1 0 -1.899804 -1.450939 -0.036083 13 1 0 -1.478536 -0.401890 1.378026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4784802 5.4703022 3.4755804 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.2108198156 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=2477336. SCF Done: E(RB3LYP) = -515.052337881 A.U. after 9 cycles Convg = 0.7623D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 16 -0.000024371 -0.000098028 0.000078375 2 6 0.000007842 -0.000003078 -0.000021564 3 1 0.000004576 0.000014682 -0.000000958 4 1 -0.000003603 0.000003826 0.000010052 5 1 -0.000018691 0.000040664 -0.000018868 6 6 0.000013456 0.000017881 -0.000015965 7 1 -0.000023004 0.000026005 -0.000020066 8 1 -0.000025811 -0.000001136 0.000004243 9 1 0.000000410 0.000029828 -0.000041359 10 6 0.000007866 0.000016052 0.000015355 11 1 0.000011912 0.000005018 -0.000003179 12 1 0.000027144 -0.000016397 -0.000002954 13 1 0.000022274 -0.000035318 0.000016888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098028 RMS 0.000027284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107742 RMS 0.000039837 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.03D-05 DEPred=-6.96D-08 R= 5.79D+02 SS= 1.41D+00 RLast= 3.64D-03 DXNew= 3.5676D-01 1.0916D-02 Trust test= 5.79D+02 RLast= 3.64D-03 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00483 0.00659 0.00969 0.05280 0.07163 Eigenvalues --- 0.07804 0.07864 0.07948 0.08110 0.08224 Eigenvalues --- 0.10721 0.13109 0.14967 0.15868 0.15969 Eigenvalues --- 0.16000 0.16000 0.16530 0.16968 0.18019 Eigenvalues --- 0.22021 0.26596 0.27967 0.36322 0.36985 Eigenvalues --- 0.37225 0.37230 0.37230 0.37232 0.37255 Eigenvalues --- 0.38086 0.40249 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.16221302D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36192 0.40985 0.00914 0.11694 0.10215 Iteration 1 RMS(Cart)= 0.00060462 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.61529 -0.00001 -0.00008 0.00004 -0.00004 3.61525 R2 3.61557 -0.00008 -0.00018 0.00004 -0.00013 3.61544 R3 3.61480 -0.00001 0.00000 0.00000 0.00000 3.61481 R4 2.05993 0.00001 0.00000 0.00000 0.00000 2.05993 R5 2.05997 0.00001 -0.00002 0.00003 0.00001 2.05998 R6 2.05996 -0.00002 -0.00004 0.00001 -0.00002 2.05994 R7 2.05996 -0.00002 -0.00003 0.00000 -0.00003 2.05993 R8 2.05993 0.00000 -0.00001 0.00001 0.00000 2.05993 R9 2.05999 0.00001 -0.00003 0.00002 -0.00001 2.05999 R10 2.05999 0.00000 -0.00003 0.00002 -0.00001 2.05998 R11 2.05998 -0.00002 -0.00003 0.00001 -0.00002 2.05996 R12 2.05992 0.00003 -0.00002 0.00004 0.00002 2.05994 A1 1.75196 0.00011 0.00008 0.00000 0.00009 1.75205 A2 1.75430 -0.00007 -0.00035 -0.00010 -0.00045 1.75385 A3 1.75312 -0.00011 -0.00034 0.00002 -0.00031 1.75280 A4 1.85325 0.00000 0.00002 -0.00004 -0.00002 1.85323 A5 1.85229 0.00002 0.00023 -0.00003 0.00020 1.85249 A6 1.89687 0.00000 -0.00017 0.00013 -0.00004 1.89683 A7 1.93534 0.00000 -0.00005 -0.00001 -0.00006 1.93528 A8 1.95993 -0.00002 -0.00006 -0.00005 -0.00012 1.95982 A9 1.95932 0.00001 0.00005 0.00000 0.00005 1.95937 A10 1.85297 -0.00003 0.00008 -0.00001 0.00007 1.85303 A11 1.85316 -0.00001 0.00006 -0.00011 -0.00005 1.85312 A12 1.89665 -0.00003 -0.00008 -0.00007 -0.00015 1.89649 A13 1.93550 0.00001 -0.00011 0.00003 -0.00008 1.93542 A14 1.95933 0.00005 0.00006 0.00007 0.00013 1.95946 A15 1.95944 0.00001 0.00000 0.00007 0.00007 1.95952 A16 1.85241 0.00002 0.00011 0.00002 0.00013 1.85254 A17 1.85272 0.00003 0.00011 0.00003 0.00014 1.85285 A18 1.89742 -0.00005 -0.00029 0.00007 -0.00022 1.89720 A19 1.93518 0.00000 0.00002 -0.00005 -0.00003 1.93515 A20 1.95957 0.00000 -0.00002 0.00002 0.00000 1.95957 A21 1.95970 0.00001 0.00007 -0.00008 -0.00001 1.95969 D1 3.00267 -0.00005 0.00077 -0.00028 0.00049 3.00317 D2 -1.22001 -0.00005 0.00083 -0.00032 0.00052 -1.21950 D3 0.89070 -0.00002 0.00093 -0.00027 0.00066 0.89136 D4 1.20855 0.00005 0.00119 -0.00028 0.00091 1.20946 D5 -3.01413 0.00005 0.00125 -0.00032 0.00093 -3.01320 D6 -0.90343 0.00008 0.00134 -0.00027 0.00107 -0.90235 D7 1.21311 0.00003 -0.00006 0.00005 -0.00001 1.21310 D8 -3.00910 0.00002 -0.00012 0.00003 -0.00009 -3.00919 D9 -0.89787 0.00001 -0.00013 0.00001 -0.00012 -0.89799 D10 3.00819 -0.00004 -0.00049 -0.00005 -0.00053 3.00766 D11 -1.21402 -0.00005 -0.00055 -0.00007 -0.00061 -1.21463 D12 0.89721 -0.00006 -0.00055 -0.00008 -0.00064 0.89657 D13 3.00943 0.00003 -0.00030 0.00041 0.00011 3.00954 D14 -1.21364 0.00005 -0.00017 0.00038 0.00021 -1.21343 D15 0.89807 0.00005 -0.00018 0.00033 0.00015 0.89822 D16 1.21625 -0.00004 -0.00023 0.00043 0.00020 1.21645 D17 -3.00682 -0.00002 -0.00010 0.00039 0.00029 -3.00652 D18 -0.89511 -0.00002 -0.00011 0.00035 0.00024 -0.89488 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-1.908775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9131 -DE/DX = 0.0 ! ! R2 R(1,6) 1.9133 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.9129 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0901 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0901 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0901 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 100.3798 -DE/DX = 0.0001 ! ! A2 A(2,1,10) 100.5138 -DE/DX = -0.0001 ! ! A3 A(6,1,10) 100.4463 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 106.1833 -DE/DX = 0.0 ! ! A5 A(1,2,4) 106.1284 -DE/DX = 0.0 ! ! A6 A(1,2,5) 108.6825 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.8868 -DE/DX = 0.0 ! ! A8 A(3,2,5) 112.2959 -DE/DX = 0.0 ! ! A9 A(4,2,5) 112.2608 -DE/DX = 0.0 ! ! A10 A(1,6,7) 106.1672 -DE/DX = 0.0 ! ! A11 A(1,6,8) 106.1783 -DE/DX = 0.0 ! ! A12 A(1,6,9) 108.6699 -DE/DX = 0.0 ! ! A13 A(7,6,8) 110.8963 -DE/DX = 0.0 ! ! A14 A(7,6,9) 112.2613 -DE/DX = 0.0 ! ! A15 A(8,6,9) 112.2679 -DE/DX = 0.0 ! ! A16 A(1,10,11) 106.1351 -DE/DX = 0.0 ! ! A17 A(1,10,12) 106.1529 -DE/DX = 0.0 ! ! A18 A(1,10,13) 108.7144 -DE/DX = -0.0001 ! ! A19 A(11,10,12) 110.8775 -DE/DX = 0.0 ! ! A20 A(11,10,13) 112.2749 -DE/DX = 0.0 ! ! A21 A(12,10,13) 112.2828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 172.0405 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -69.9015 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 51.0331 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 69.245 -DE/DX = 0.0001 ! ! D5 D(10,1,2,4) -172.6971 -DE/DX = 0.0001 ! ! D6 D(10,1,2,5) -51.7625 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 69.5064 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -172.4086 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -51.444 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 172.3568 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -69.5581 -DE/DX = -0.0001 ! ! D12 D(10,1,6,9) 51.4064 -DE/DX = -0.0001 ! ! D13 D(2,1,10,11) 172.4278 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -69.5364 -DE/DX = 0.0001 ! ! D15 D(2,1,10,13) 51.4554 -DE/DX = 0.0001 ! ! D16 D(6,1,10,11) 69.6862 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -172.278 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -51.2862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.862761 -1.547117 -0.000205 2 6 0 0.018820 -0.699114 1.470771 3 1 0 -0.316026 0.338246 1.468559 4 1 0 -0.323168 -1.215979 2.367535 5 1 0 1.096188 -0.786234 1.329448 6 6 0 0.022596 -3.243224 -0.001363 7 1 0 -0.313480 -3.761656 0.896726 8 1 0 -0.315162 -3.761531 -0.898876 9 1 0 1.099589 -3.074679 -0.002293 10 6 0 0.015688 -0.696328 -1.471112 11 1 0 -0.324327 -1.214523 -2.367872 12 1 0 -0.323551 0.339634 -1.468888 13 1 0 1.093429 -0.778637 -1.329913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.913129 0.000000 3 H 2.451689 1.090066 0.000000 4 H 2.450919 1.090088 1.795501 0.000000 5 H 2.486846 1.090084 1.810568 1.810214 0.000000 6 C 1.913280 2.939335 3.886164 3.137030 2.993403 7 H 2.451607 3.133546 4.139589 2.940041 3.320775 8 H 2.451755 3.886536 4.734229 4.141176 3.976145 9 H 2.486819 2.996880 3.976862 3.330929 2.647740 10 C 1.912872 2.941886 3.134014 3.888454 3.003115 11 H 2.450791 3.888261 4.138763 4.735407 3.983901 12 H 2.451042 3.136528 2.937457 4.139815 3.333755 13 H 2.487038 3.000822 3.326475 3.983608 2.659373 6 7 8 9 10 6 C 0.000000 7 H 1.090084 0.000000 8 H 1.090069 1.795602 0.000000 9 H 1.090101 1.810231 1.810289 0.000000 10 C 2.940559 3.887318 3.135663 2.998137 0.000000 11 H 3.136295 4.140724 2.940286 3.329216 1.090098 12 H 3.887199 4.734639 4.140596 3.979166 1.090094 13 H 2.997652 3.979411 3.326797 2.652248 1.090063 11 12 13 11 H 0.000000 12 H 1.795432 0.000000 13 H 1.810355 1.810435 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000670 -0.000677 -0.581643 2 6 0 1.207963 -1.193016 0.300170 3 1 0 0.941485 -2.196401 -0.032173 4 1 0 2.206050 -0.921821 -0.044165 5 1 0 1.095375 -1.070655 1.377498 6 6 0 0.431019 1.641776 0.299625 7 1 0 1.430796 1.914161 -0.038803 8 1 0 -0.305837 2.370553 -0.038277 9 1 0 0.389209 1.481179 1.377021 10 6 0 -1.637963 -0.447770 0.300661 11 1 0 -2.374123 0.280704 -0.039499 12 1 0 -1.899804 -1.450939 -0.036083 13 1 0 -1.478536 -0.401890 1.378026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4784802 5.4703022 3.4755804 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.52671 -10.36457 -10.36454 -10.36453 -8.16709 Alpha occ. eigenvalues -- -6.13322 -6.13321 -6.12638 -1.05912 -0.91977 Alpha occ. eigenvalues -- -0.91965 -0.82224 -0.66691 -0.65853 -0.65850 Alpha occ. eigenvalues -- -0.62780 -0.62761 -0.61204 -0.57803 -0.57794 Alpha occ. eigenvalues -- -0.52031 Alpha virt. eigenvalues -- -0.18873 -0.18842 -0.17087 -0.08512 -0.04443 Alpha virt. eigenvalues -- -0.03036 -0.03029 -0.01307 -0.01303 0.01086 Alpha virt. eigenvalues -- 0.01153 0.02218 0.29394 0.32710 0.32719 Alpha virt. eigenvalues -- 0.40159 0.40183 0.43204 0.49020 0.57695 Alpha virt. eigenvalues -- 0.57700 0.62096 0.69532 0.69565 0.74977 Alpha virt. eigenvalues -- 0.79936 0.84248 0.84262 0.86484 0.88290 Alpha virt. eigenvalues -- 0.88524 0.88528 0.90480 0.90547 1.50696 Alpha virt. eigenvalues -- 1.50751 1.68717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.129233 0.167410 -0.032886 -0.032965 -0.038862 0.167524 2 C 0.167410 5.625508 0.349542 0.349513 0.345441 -0.027447 3 H -0.032886 0.349542 0.407181 -0.013461 -0.015562 0.001196 4 H -0.032965 0.349513 -0.013461 0.407203 -0.015615 0.000299 5 H -0.038862 0.345441 -0.015562 -0.015615 0.438053 -0.001356 6 C 0.167524 -0.027447 0.001196 0.000299 -0.001356 5.625361 7 H -0.032915 0.000288 -0.000010 0.000959 -0.000070 0.349534 8 H -0.032901 0.001196 -0.000017 -0.000010 -0.000001 0.349544 9 H -0.038871 -0.001337 -0.000002 -0.000071 0.003253 0.345403 10 C 0.167364 -0.027294 0.000269 0.001191 -0.001306 -0.027366 11 H -0.032964 0.001192 -0.000009 -0.000016 -0.000002 0.000287 12 H -0.032939 0.000276 0.000970 -0.000010 -0.000070 0.001194 13 H -0.038826 -0.001321 -0.000069 -0.000002 0.003165 -0.001339 7 8 9 10 11 12 1 S -0.032915 -0.032901 -0.038871 0.167364 -0.032964 -0.032939 2 C 0.000288 0.001196 -0.001337 -0.027294 0.001192 0.000276 3 H -0.000010 -0.000017 -0.000002 0.000269 -0.000009 0.000970 4 H 0.000959 -0.000010 -0.000071 0.001191 -0.000016 -0.000010 5 H -0.000070 -0.000001 0.003253 -0.001306 -0.000002 -0.000070 6 C 0.349534 0.349544 0.345403 -0.027366 0.000287 0.001194 7 H 0.407197 -0.013455 -0.015612 0.001194 -0.000010 -0.000017 8 H -0.013455 0.407155 -0.015597 0.000286 0.000959 -0.000010 9 H -0.015612 -0.015597 0.438171 -0.001336 -0.000070 -0.000002 10 C 0.001194 0.000286 -0.001336 5.625607 0.349513 0.349518 11 H -0.000010 0.000959 -0.000070 0.349513 0.407233 -0.013467 12 H -0.000017 -0.000010 -0.000002 0.349518 -0.013467 0.407226 13 H -0.000002 -0.000070 0.003219 0.345463 -0.015592 -0.015577 13 1 S -0.038826 2 C -0.001321 3 H -0.000069 4 H -0.000002 5 H 0.003165 6 C -0.001339 7 H -0.000002 8 H -0.000070 9 H 0.003219 10 C 0.345463 11 H -0.015592 12 H -0.015577 13 H 0.437956 Mulliken atomic charges: 1 1 S 0.682598 2 C -0.782968 3 H 0.302859 4 H 0.302985 5 H 0.282932 6 C -0.782836 7 H 0.302918 8 H 0.302921 9 H 0.282850 10 C -0.783104 11 H 0.302947 12 H 0.302905 13 H 0.282993 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.682598 2 C 0.105807 6 C 0.105853 10 C 0.105741 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 436.6564 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0007 Z= 1.2880 Tot= 1.2880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4059 YY= -23.4195 ZZ= -31.6473 XY= 0.0003 XZ= -0.0015 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7517 YY= 2.7381 ZZ= -5.4897 XY= 0.0003 XZ= -0.0015 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8801 YYY= 1.9244 ZZZ= 6.3657 XYY= 1.8665 XXY= -1.9441 XXZ= -0.8708 XZZ= 0.0120 YZZ= 0.0180 YYZ= -0.8533 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.2075 YYYY= -204.7944 ZZZZ= -83.8353 XXXY= -0.0186 XXXZ= -1.7256 YYYX= 0.0246 YYYZ= 1.6947 ZZZX= 0.0114 ZZZY= 0.0207 XXYY= -68.3440 XXZZ= -54.5557 YYZZ= -54.5735 XXYZ= -1.7423 YYXZ= 1.6889 ZZXY= -0.0054 N-N= 1.802108198156D+02 E-N=-1.566334253569D+03 KE= 5.125430311389D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\3-21G\C3H9S1(1+)\SCAN-USER-1\26-Feb-2 013\0\\# opt b3lyp/3-21g geom=connectivity\\[S(CH3)3]+ optimisation\\1 ,1\S,-0.8627608103,-1.5471167455,-0.0002049779\C,0.0188204935,-0.69911 4222,1.4707708417\H,-0.3160260342,0.3382464042,1.4685589211\H,-0.32316 75646,-1.2159789029,2.3675351345\H,1.096188456,-0.7862341589,1.3294482 474\C,0.0225964926,-3.2432242722,-0.0013634409\H,-0.3134799533,-3.7616 555246,0.8967258378\H,-0.3151617085,-3.7615308865,-0.8988757112\H,1.09 95889439,-3.0746791548,-0.0022933072\C,0.0156878429,-0.6963280462,-1.4 711119105\H,-0.3243267378,-1.2145230354,-2.3678715578\H,-0.3235508893, 0.3396341578,-1.4688876617\H,1.093428609,-0.778636973,-1.3299125653\\V ersion=EM64L-G09RevC.01\State=1-A\HF=-515.0523379\RMSD=7.623e-09\RMSF= 2.728e-05\Dipole=0.5067452,0.0008659,-0.0003576\Quadrupole=-4.0814461, 2.0364275,2.0450186,-0.0136194,0.006646,-0.0026703\PG=C01 [X(C3H9S1)]\ \@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 1 minutes 56.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 15:40:34 2013.