Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------ Methanethiol ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03562 0. -1.16458 S 0.05546 0. 0.67106 H 1.08147 0. -1.48066 H -0.44954 0.8958 -1.55888 H -0.44954 -0.8958 -1.55888 H -1.28351 0. 0.8489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035623 0.000000 -1.164580 2 16 0 0.055462 0.000000 0.671062 3 1 0 1.081468 0.000000 -1.480664 4 1 0 -0.449540 0.895799 -1.558877 5 1 0 -0.449540 -0.895799 -1.558877 6 1 0 -1.283512 0.000000 0.848901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.835749 0.000000 3 H 1.092566 2.383824 0.000000 4 H 1.092387 2.455628 1.775545 0.000000 5 H 1.092387 2.455628 1.775545 1.791598 0.000000 6 H 2.407119 1.350732 3.319639 2.700992 2.700992 6 6 H 0.000000 Stoichiometry CH4S Framework group CS[SG(CH2S),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048206 1.164127 0.000000 2 16 0 0.048206 -0.671622 0.000000 3 1 0 1.097406 1.468891 0.000000 4 1 0 -0.432668 1.563644 0.895799 5 1 0 -0.432668 1.563644 -0.895799 6 1 0 -1.292611 -0.834980 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 102.3260639 12.6812228 12.1612469 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.091096814639 2.199881201428 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.091096814639 2.199881201428 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.091096814639 2.199881201428 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.091096814639 2.199881201428 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.091096814639 -1.269182564919 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S2 Shell 6 SP 6 bf 17 - 20 0.091096814639 -1.269182564919 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S2 Shell 7 SP 3 bf 21 - 24 0.091096814639 -1.269182564919 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S2 Shell 8 SP 1 bf 25 - 28 0.091096814639 -1.269182564919 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.091096814639 -1.269182564919 0.000000000000 0.6500000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 35 - 35 2.073797256865 2.775801114967 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 11 S 1 bf 36 - 36 2.073797256865 2.775801114967 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 37 - 37 -0.817623274944 2.954858422619 1.692814970769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 38 - 38 -0.817623274944 2.954858422619 1.692814970769 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 14 S 3 bf 39 - 39 -0.817623274944 2.954858422619 -1.692814970769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 15 S 1 bf 40 - 40 -0.817623274944 2.954858422619 -1.692814970769 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 16 S 3 bf 41 - 41 -2.442680629041 -1.577884130069 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 17 S 1 bf 42 - 42 -2.442680629041 -1.577884130069 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 31 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 55.8700017933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.58D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 31 11 NBsUse= 42 1.00D-06 NBFU= 31 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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') 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 integrals in memory in canonical form, NReq= 948465. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.698347150 A.U. after 12 cycles Convg = 0.7953D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 42 NOA= 13 NOB= 13 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 838947. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 97 with in-core refinement. Isotropic polarizability for W= 0.000000 26.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.87418 -10.21720 -7.93740 -5.90252 -5.89888 Alpha occ. eigenvalues -- -5.89151 -0.77807 -0.64770 -0.45007 -0.43054 Alpha occ. eigenvalues -- -0.39302 -0.33273 -0.23637 Alpha virt. eigenvalues -- 0.02778 0.07066 0.12406 0.14510 0.15026 Alpha virt. eigenvalues -- 0.34891 0.36267 0.38046 0.38620 0.50615 Alpha virt. eigenvalues -- 0.52465 0.58336 0.72429 0.77234 0.83219 Alpha virt. eigenvalues -- 0.85829 0.87686 0.88196 0.89998 0.99097 Alpha virt. eigenvalues -- 1.13787 1.22131 1.68888 1.70297 2.12830 Alpha virt. eigenvalues -- 2.22099 2.22755 3.89586 4.17105 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -88.87418 -10.21720 -7.93740 -5.90252 -5.89888 1 1 C 1S -0.00001 0.99290 0.00002 0.00013 -0.00008 2 2S 0.00004 0.04961 0.00058 0.00166 -0.00127 3 2PX 0.00000 0.00005 -0.00001 0.00004 0.00000 4 2PY -0.00014 -0.00039 0.00081 0.00087 -0.00071 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00035 -0.01487 -0.00113 -0.00498 0.00316 7 3PX 0.00003 -0.00015 -0.00024 -0.00084 -0.00048 8 3PY 0.00018 0.00069 -0.00143 0.00151 -0.00098 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00912 0.00009 0.00026 -0.00032 11 4YY -0.00005 -0.00935 -0.00082 -0.00146 0.00124 12 4ZZ -0.00003 -0.00912 0.00018 0.00039 -0.00025 13 4XY 0.00000 -0.00002 0.00002 0.00025 0.00032 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.99611 0.00000 -0.27974 -0.00009 -0.00252 17 2S 0.01486 -0.00003 1.02199 0.00027 0.00943 18 2PX -0.00006 0.00000 -0.00641 0.68267 0.71810 19 2PY 0.00006 -0.00002 0.00558 0.71789 -0.68271 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02412 0.00012 0.07878 -0.00032 -0.00082 22 3PX 0.00006 0.00003 -0.00097 0.02137 0.02192 23 3PY -0.00010 0.00035 0.00124 0.02298 -0.02133 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00320 0.00286 -0.01903 0.00375 0.00056 26 4PX -0.00022 -0.00035 0.00244 -0.00769 -0.00712 27 4PY 0.00017 0.00164 -0.00189 -0.00549 0.00538 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00847 -0.00008 -0.01743 -0.00125 -0.00037 30 5YY 0.00847 -0.00011 -0.01733 0.00153 -0.00073 31 5ZZ 0.00847 -0.00017 -0.01805 -0.00019 0.00065 32 5XY 0.00000 0.00000 0.00016 -0.00009 0.00061 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00004 -0.00010 0.00008 0.00019 -0.00026 36 2S -0.00023 0.00247 0.00145 0.00292 0.00024 37 4 H 1S -0.00003 -0.00011 -0.00006 0.00023 -0.00011 38 2S -0.00025 0.00232 0.00173 0.00050 -0.00164 39 5 H 1S -0.00003 -0.00011 -0.00006 0.00023 -0.00011 40 2S -0.00025 0.00232 0.00173 0.00050 -0.00164 41 6 H 1S 0.00018 -0.00011 -0.00137 0.00198 0.00150 42 2S -0.00040 -0.00038 0.00402 -0.00365 -0.00236 6 7 8 9 10 (A")--O (A')--O (A')--O (A')--O (A")--O EIGENVALUES -- -5.89151 -0.77807 -0.64770 -0.45007 -0.43054 1 1 C 1S 0.00000 -0.14279 0.13691 0.00857 0.00000 2 2S 0.00000 0.27166 -0.27029 -0.01870 0.00000 3 2PX 0.00000 0.00186 -0.01729 0.33950 0.00000 4 2PY 0.00000 -0.05369 -0.12087 -0.14657 0.00000 5 2PZ -0.00004 0.00000 0.00000 0.00000 0.44605 6 3S 0.00000 0.26277 -0.27991 -0.00092 0.00000 7 3PX 0.00000 -0.00354 -0.00589 0.17421 0.00000 8 3PY 0.00000 -0.01918 -0.03646 -0.07659 0.00000 9 3PZ -0.00058 0.00000 0.00000 0.00000 0.21460 10 4XX 0.00000 -0.00042 -0.00624 0.01132 0.00000 11 4YY 0.00000 0.00569 0.01201 0.00742 0.00000 12 4ZZ 0.00000 -0.00141 -0.00585 -0.01752 0.00000 13 4XY 0.00000 -0.00033 0.00157 0.00313 0.00000 14 4XZ 0.00007 0.00000 0.00000 0.00000 -0.01908 15 4YZ 0.00038 0.00000 0.00000 0.00000 0.01165 16 2 S 1S 0.00000 0.05345 0.04980 0.01308 0.00000 17 2S 0.00000 -0.24398 -0.22672 -0.05925 0.00000 18 2PX 0.00000 0.02438 0.04586 -0.12416 0.00000 19 2PY 0.00000 -0.04549 0.03101 -0.04739 0.00000 20 2PZ 0.99137 0.00000 0.00000 0.00000 -0.05751 21 3S 0.00000 0.48761 0.47741 0.13606 0.00000 22 3PX 0.00000 -0.05983 -0.11342 0.30960 0.00000 23 3PY 0.00000 0.10546 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38 2S -0.00121 0.00243 0.00008 0.00042 0.00041 39 5 H 1S -0.00072 0.00273 0.00036 0.00210 0.00164 40 2S -0.00121 0.00243 0.00008 0.00042 0.00041 41 6 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 42 2S -0.00022 -0.00008 0.00027 0.00000 0.00000 16 17 18 19 20 16 2 S 1S 2.15354 17 2S -0.15752 2.35164 18 2PX 0.00000 0.00000 2.05868 19 2PY 0.00000 0.00000 0.00000 2.05266 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.10781 21 3S 0.00027 -0.12375 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.05620 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.05139 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09824 25 4S 0.00226 -0.07037 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.00623 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00582 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01736 29 5XX 0.00007 -0.00601 0.00000 0.00000 0.00000 30 5YY 0.00007 -0.00534 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00389 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00001 0.00037 0.00010 0.00015 0.00000 37 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00003 0.00002 0.00021 0.00013 39 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00003 0.00002 0.00021 0.00013 41 6 H 1S 0.00002 -0.00096 -0.00299 -0.00005 0.00000 42 2S -0.00012 0.00377 -0.00465 -0.00003 0.00000 21 22 23 24 25 21 3S 1.14299 22 3PX 0.00000 0.61550 23 3PY 0.00000 0.00000 0.58011 24 3PZ 0.00000 0.00000 0.00000 0.98250 25 4S 0.42374 0.00000 0.00000 0.00000 0.31302 26 4PX 0.00000 0.11044 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.11033 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.38820 0.00000 29 5XX 0.00044 0.00000 0.00000 0.00000 -0.00642 30 5YY -0.00397 0.00000 0.00000 0.00000 -0.00574 31 5ZZ -0.01905 0.00000 0.00000 0.00000 0.00201 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00041 -0.00027 -0.00060 0.00000 -0.00324 36 2S -0.00522 -0.00364 -0.00531 0.00000 -0.01075 37 4 H 1S -0.00012 -0.00004 -0.00077 -0.00039 0.00078 38 2S 0.00019 -0.00082 -0.00893 -0.00584 0.00759 39 5 H 1S -0.00012 -0.00004 -0.00077 -0.00039 0.00078 40 2S 0.00019 -0.00082 -0.00893 -0.00584 0.00759 41 6 H 1S 0.01622 0.11269 0.00168 0.00000 -0.01281 42 2S -0.02867 0.12436 0.00081 0.00000 -0.06856 26 27 28 29 30 26 4PX 0.05369 27 4PY 0.00000 0.05975 28 4PZ 0.00000 0.00000 0.38603 29 5XX 0.00000 0.00000 0.00000 0.01333 30 5YY 0.00000 0.00000 0.00000 -0.00232 0.01035 31 5ZZ 0.00000 0.00000 0.00000 -0.00078 -0.00002 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00067 -0.00252 0.00000 0.00002 -0.00001 36 2S -0.00318 -0.00388 0.00000 0.00080 -0.00077 37 4 H 1S -0.00023 -0.00374 -0.00349 0.00000 0.00000 38 2S -0.00116 -0.01084 -0.01434 -0.00009 -0.00045 39 5 H 1S -0.00023 -0.00374 -0.00349 0.00000 0.00000 40 2S -0.00116 -0.01084 -0.01434 -0.00009 -0.00045 41 6 H 1S 0.03725 -0.00060 0.00000 0.01657 -0.00144 42 2S 0.05825 -0.00169 0.00000 0.01874 -0.00590 31 32 33 34 35 31 5ZZ 0.00353 32 5XY 0.00000 0.00214 33 5XZ 0.00000 0.00000 0.00055 34 5YZ 0.00000 0.00000 0.00000 0.00136 35 3 H 1S 0.00000 0.00010 0.00000 0.00000 0.20912 36 2S -0.00013 0.00058 0.00000 0.00000 0.09691 37 4 H 1S 0.00000 0.00001 0.00000 0.00004 -0.00040 38 2S 0.00022 0.00007 -0.00002 0.00024 -0.00545 39 5 H 1S 0.00000 0.00001 0.00000 0.00004 -0.00040 40 2S 0.00022 0.00007 -0.00002 0.00024 -0.00545 41 6 H 1S -0.00106 0.00036 0.00000 0.00000 0.00000 42 2S -0.00422 0.00015 0.00000 0.00000 0.00020 36 37 38 39 40 36 2S 0.11457 37 4 H 1S -0.00549 0.21079 38 2S -0.01416 0.10191 0.13246 39 5 H 1S -0.00549 -0.00048 -0.00691 0.21079 40 2S -0.01416 -0.00691 -0.02038 0.10191 0.13246 41 6 H 1S 0.00018 0.00000 -0.00037 0.00000 -0.00037 42 2S 0.00263 -0.00035 -0.00277 -0.00035 -0.00277 41 42 41 6 H 1S 0.21786 42 2S 0.12888 0.19461 Gross orbital populations: 1 1 1 C 1S 1.99179 2 2S 0.67741 3 2PX 0.73883 4 2PY 0.60765 5 2PZ 0.74159 6 3S 0.70424 7 3PX 0.39083 8 3PY 0.31694 9 3PZ 0.37512 10 4XX 0.00767 11 4YY 0.00001 12 4ZZ 0.00659 13 4XY 0.00404 14 4XZ 0.00587 15 4YZ 0.00877 16 2 S 1S 1.99863 17 2S 1.98815 18 2PX 1.98858 19 2PY 1.98787 20 2PZ 1.99230 21 3S 1.40666 22 3PX 0.90549 23 3PY 0.85622 24 3PZ 1.26488 25 4S 0.50291 26 4PX 0.24916 27 4PY 0.19578 28 4PZ 0.71587 29 5XX 0.02743 30 5YY 0.01498 31 5ZZ -0.02705 32 5XY 0.00667 33 5XZ 0.00051 34 5YZ 0.00456 35 3 H 1S 0.52102 36 2S 0.28890 37 4 H 1S 0.52344 38 2S 0.29076 39 5 H 1S 0.52344 40 2S 0.29076 41 6 H 1S 0.50733 42 2S 0.39739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211749 0.260271 0.378888 0.372550 0.372550 -0.018655 2 S 0.260271 15.684138 -0.038480 -0.041729 -0.041729 0.257125 3 H 0.378888 -0.038480 0.517506 -0.025501 -0.025501 0.003005 4 H 0.372550 -0.041729 -0.025501 0.547069 -0.034685 -0.003497 5 H 0.372550 -0.041729 -0.025501 -0.034685 0.547069 -0.003497 6 H -0.018655 0.257125 0.003005 -0.003497 -0.003497 0.670236 Mulliken atomic charges: 1 1 C -0.577353 2 S -0.079597 3 H 0.190083 4 H 0.185793 5 H 0.185793 6 H 0.095283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015685 2 S 0.015685 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.132674 2 S -0.074131 3 H 0.015598 4 H -0.029796 5 H -0.029796 6 H -0.014547 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088679 2 S -0.088679 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.8712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8975 Y= 1.4859 Z= 0.0000 Tot= 1.7359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0776 YY= -20.1643 ZZ= -22.4761 XY= 1.4129 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4951 YY= 0.4084 ZZ= -1.9035 XY= 1.4129 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5865 YYY= 0.2418 ZZZ= 0.0000 XYY= -1.4530 XXY= -0.0335 XXZ= 0.0000 XZZ= -1.0039 YZZ= 2.5962 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5224 YYYY= -133.6644 ZZZZ= -35.0677 XXXY= 0.4388 XXXZ= 0.0000 YYYX= -0.3935 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.1083 XXZZ= -12.1272 YYZZ= -28.4307 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3973 N-N= 5.587000179330D+01 E-N=-1.151408035833D+03 KE= 4.369806146482D+02 Symmetry A' KE= 3.963862534613D+02 Symmetry A" KE= 4.059436118691D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -88.87418 120.97890 2 (A')--O -10.21720 15.88292 3 (A')--O -7.93740 18.49957 4 (A')--O -5.90252 17.50634 5 (A')--O -5.89888 17.51299 6 (A")--O -5.89151 17.52747 7 (A')--O -0.77807 1.77695 8 (A')--O -0.64770 1.78806 9 (A')--O -0.45007 1.16156 10 (A")--O -0.43054 0.99459 11 (A')--O -0.39302 1.34006 12 (A')--O -0.33273 1.74577 13 (A")--O -0.23637 1.77512 14 (A')--V 0.02778 1.38189 15 (A')--V 0.07066 1.70339 16 (A')--V 0.12406 1.07153 17 (A')--V 0.14510 0.85694 18 (A")--V 0.15026 0.86007 19 (A')--V 0.34891 1.98335 20 (A')--V 0.36267 2.15940 21 (A')--V 0.38046 1.78477 22 (A")--V 0.38620 2.28985 23 (A')--V 0.50615 1.74969 24 (A")--V 0.52465 1.71650 25 (A')--V 0.58336 1.96924 26 (A')--V 0.72429 2.21968 27 (A")--V 0.77234 2.28955 28 (A')--V 0.83219 2.33102 29 (A")--V 0.85829 2.47402 30 (A')--V 0.87686 2.58703 31 (A')--V 0.88196 2.51508 32 (A")--V 0.89998 2.36331 33 (A')--V 0.99097 2.67119 34 (A')--V 1.13787 2.85924 35 (A')--V 1.22131 2.19907 36 (A")--V 1.68888 2.90329 37 (A')--V 1.70297 2.92678 38 (A')--V 2.12830 3.79112 39 (A")--V 2.22099 3.59783 40 (A')--V 2.22755 3.60788 41 (A')--V 3.89586 12.72763 42 (A')--V 4.17105 10.40097 Total kinetic energy from orbitals= 4.369806146482D+02 Exact polarizability: 25.911 1.605 32.324 0.000 0.000 20.788 Approx polarizability: 37.086 2.823 42.828 0.000 0.000 27.560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005936 0.000000000 -0.000013842 2 16 -0.000007053 0.000000000 0.000060637 3 1 -0.000053763 0.000000000 -0.000031354 4 1 0.000021615 -0.000012741 -0.000013475 5 1 0.000021615 0.000012741 -0.000013475 6 1 0.000011650 0.000000000 0.000011510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060637 RMS 0.000023235 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000006( 1) 0.000000( 7) -0.000014( 13) 2 S -0.000007( 2) 0.000000( 8) 0.000061( 14) 3 H -0.000054( 3) 0.000000( 9) -0.000031( 15) 4 H 0.000022( 4) -0.000013( 10) -0.000013( 16) 5 H 0.000022( 5) 0.000013( 11) -0.000013( 17) 6 H 0.000012( 6) 0.000000( 12) 0.000012( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000060637 RMS 0.000023235 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 55.8700017933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 55.8700017933 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 948406. SCF Done: E(RB+HF-LYP) = -438.699060702 A.U. after 9 cycles Convg = 0.1511D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 42 NOA= 13 NOB= 13 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 838419. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87369 -10.21719 -7.93698 -5.90207 -5.89845 Alpha occ. eigenvalues -- -5.89113 -0.77779 -0.64737 -0.44986 -0.43014 Alpha occ. eigenvalues -- -0.39301 -0.33272 -0.23618 Alpha virt. eigenvalues -- 0.02805 0.07184 0.12349 0.14421 0.15158 Alpha virt. eigenvalues -- 0.34955 0.36119 0.38095 0.38620 0.50651 Alpha virt. eigenvalues -- 0.52437 0.58327 0.72595 0.77256 0.83238 Alpha virt. eigenvalues -- 0.85873 0.87657 0.88169 0.90034 0.99094 Alpha virt. eigenvalues -- 1.13899 1.22138 1.68893 1.70303 2.12838 Alpha virt. eigenvalues -- 2.22114 2.22745 3.89612 4.17110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211136 0.260012 0.377155 0.373447 0.373447 -0.018756 2 S 0.260012 15.689713 -0.039052 -0.041629 -0.041629 0.262371 3 H 0.377155 -0.039052 0.529319 -0.025920 -0.025920 0.003000 4 H 0.373447 -0.041629 -0.025920 0.541957 -0.033958 -0.003430 5 H 0.373447 -0.041629 -0.025920 -0.033958 0.541957 -0.003430 6 H -0.018756 0.262371 0.003000 -0.003430 -0.003430 0.654505 Mulliken atomic charges: 1 1 C -0.576440 2 S -0.089787 3 H 0.181419 4 H 0.189534 5 H 0.189534 6 H 0.105740 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015954 2 S 0.015954 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.133215 2 S -0.084009 3 H 0.008241 4 H -0.026687 5 H -0.026687 6 H -0.004074 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088083 2 S -0.088083 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.8541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0220 Y= 1.4781 Z= 0.0000 Tot= 1.7970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0655 YY= -20.1623 ZZ= -22.4672 XY= 1.4008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4995 YY= 0.4027 ZZ= -1.9022 XY= 1.4008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9056 YYY= 0.2311 ZZZ= 0.0000 XYY= -1.6568 XXY= -0.1165 XXZ= 0.0000 XZZ= -1.0630 YZZ= 2.6318 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4362 YYYY= -133.6664 ZZZZ= -35.0360 XXXY= 0.4429 XXXZ= 0.0000 YYYX= -0.5285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.1493 XXZZ= -12.1215 YYZZ= -28.3790 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4223 N-N= 5.587000179330D+01 E-N=-1.151415971826D+03 KE= 4.369798515994D+02 Exact polarizability: 25.920 1.613 32.316 0.000 0.000 20.754 Approx polarizability: 37.067 2.826 42.820 0.000 0.000 27.519 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006259 0.000119801 0.000000000 2 16 -0.000222312 0.000014558 0.000000000 3 1 0.000076823 0.000115272 0.000000000 4 1 -0.000084949 -0.000049160 -0.000131114 5 1 -0.000084949 -0.000049160 0.000131114 6 1 0.000309128 -0.000151312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309128 RMS 0.000119098 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 55.8700017933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 55.8700017933 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 948406. SCF Done: E(RB+HF-LYP) = -438.697726120 A.U. after 9 cycles Convg = 0.1523D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 42 NOA= 13 NOB= 13 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 838419. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87469 -10.21724 -7.93785 -5.90299 -5.89932 Alpha occ. eigenvalues -- -5.89191 -0.77837 -0.64805 -0.45029 -0.43095 Alpha occ. eigenvalues -- -0.39303 -0.33276 -0.23657 Alpha virt. eigenvalues -- 0.02747 0.06947 0.12428 0.14634 0.14892 Alpha virt. eigenvalues -- 0.34821 0.36419 0.37998 0.38618 0.50579 Alpha virt. eigenvalues -- 0.52492 0.58344 0.72263 0.77210 0.83197 Alpha virt. eigenvalues -- 0.85784 0.87688 0.88247 0.89962 0.99103 Alpha virt. eigenvalues -- 1.13673 1.22124 1.68882 1.70290 2.12820 Alpha virt. eigenvalues -- 2.22083 2.22763 3.89558 4.17099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212563 0.260510 0.380435 0.371626 0.371626 -0.018544 2 S 0.260510 15.678799 -0.037910 -0.041827 -0.041827 0.251624 3 H 0.380435 -0.037910 0.505934 -0.025080 -0.025080 0.003010 4 H 0.371626 -0.041827 -0.025080 0.552211 -0.035420 -0.003565 5 H 0.371626 -0.041827 -0.025080 -0.035420 0.552211 -0.003565 6 H -0.018544 0.251624 0.003010 -0.003565 -0.003565 0.686254 Mulliken atomic charges: 1 1 C -0.578216 2 S -0.069369 3 H 0.198692 4 H 0.182054 5 H 0.182054 6 H 0.084785 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015416 2 S 0.015416 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.132077 2 S -0.064193 3 H 0.022931 4 H -0.032886 5 H -0.032886 6 H -0.025044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089237 2 S -0.089237 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.8897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7731 Y= 1.4936 Z= 0.0000 Tot= 1.6818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0911 YY= -20.1665 ZZ= -22.4852 XY= 1.4245 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4898 YY= 0.4144 ZZ= -1.9043 XY= 1.4245 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2673 YYY= 0.2520 ZZZ= 0.0000 XYY= -1.2495 XXY= 0.0494 XXZ= 0.0000 XZZ= -0.9448 YZZ= 2.5604 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6161 YYYY= -133.6648 ZZZZ= -35.0998 XXXY= 0.4320 XXXZ= 0.0000 YYYX= -0.2606 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.0700 XXZZ= -12.1336 YYZZ= -28.4828 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3724 N-N= 5.587000179330D+01 E-N=-1.151399763646D+03 KE= 4.369813118323D+02 Exact polarizability: 25.900 1.597 32.330 0.000 0.000 20.822 Approx polarizability: 37.106 2.821 42.835 0.000 0.000 27.601 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007633 -0.000098363 0.000000000 2 16 0.000245768 -0.000135398 0.000000000 3 1 -0.000158125 -0.000046497 0.000000000 4 1 0.000123203 0.000077333 0.000107839 5 1 0.000123203 0.000077333 -0.000107839 6 1 -0.000326416 0.000125593 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326416 RMS 0.000129857 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 55.8700017933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 55.8700017933 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 948406. SCF Done: E(RB+HF-LYP) = -438.697300148 A.U. after 9 cycles Convg = 0.2432D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 42 NOA= 13 NOB= 13 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 838419. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87340 -10.21971 -7.93658 -5.90171 -5.89807 Alpha occ. eigenvalues -- -5.89064 -0.77887 -0.64886 -0.45164 -0.43339 Alpha occ. eigenvalues -- -0.39422 -0.33212 -0.23545 Alpha virt. eigenvalues -- 0.02834 0.07169 0.12049 0.14144 0.14637 Alpha virt. eigenvalues -- 0.35084 0.36503 0.38062 0.38779 0.50424 Alpha virt. eigenvalues -- 0.52282 0.57986 0.72572 0.77318 0.83134 Alpha virt. eigenvalues -- 0.85615 0.87540 0.87909 0.89864 0.98892 Alpha virt. eigenvalues -- 1.13891 1.21969 1.68657 1.70071 2.12608 Alpha virt. eigenvalues -- 2.21829 2.22484 3.89651 4.16876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214504 0.260787 0.378679 0.371382 0.371382 -0.018143 2 S 0.260787 15.670740 -0.038440 -0.041716 -0.041716 0.258025 3 H 0.378679 -0.038440 0.522782 -0.026258 -0.026258 0.003019 4 H 0.371382 -0.041716 -0.026258 0.554848 -0.035945 -0.003548 5 H 0.371382 -0.041716 -0.026258 -0.035945 0.554848 -0.003548 6 H -0.018143 0.258025 0.003019 -0.003548 -0.003548 0.666874 Mulliken atomic charges: 1 1 C -0.578591 2 S -0.067680 3 H 0.186477 4 H 0.181236 5 H 0.181236 6 H 0.097321 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029641 2 S 0.029641 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.131903 2 S -0.061665 3 H 0.012019 4 H -0.035183 5 H -0.035183 6 H -0.011892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073557 2 S -0.073557 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.9115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9052 Y= 1.3306 Z= 0.0000 Tot= 1.6093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0766 YY= -20.2107 ZZ= -22.4849 XY= 1.4192 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5141 YY= 0.3800 ZZ= -1.8941 XY= 1.4192 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6370 YYY= -0.3894 ZZZ= 0.0000 XYY= -1.4475 XXY= -0.1540 XXZ= 0.0000 XZZ= -0.9873 YZZ= 2.4686 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5039 YYYY= -134.0694 ZZZZ= -35.0903 XXXY= 0.4330 XXXZ= 0.0000 YYYX= -0.3896 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.1621 XXZZ= -12.1318 YYZZ= -28.5141 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3662 N-N= 5.587000179330D+01 E-N=-1.151397796260D+03 KE= 4.369815153546D+02 Exact polarizability: 25.918 1.597 32.319 0.000 0.000 20.822 Approx polarizability: 37.081 2.809 42.861 0.000 0.000 27.602 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257458 -0.000604038 0.000000000 2 16 0.000265677 0.000076233 0.000000000 3 1 0.000044785 0.000011485 0.000000000 4 1 -0.000062452 0.000240089 0.000099755 5 1 -0.000062452 0.000240089 -0.000099755 6 1 0.000071900 0.000036143 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604038 RMS 0.000191361 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 55.8700017933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 55.8700017933 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 948406. SCF Done: E(RB+HF-LYP) = -438.699509580 A.U. after 9 cycles Convg = 0.2399D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 42 NOA= 13 NOB= 13 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 838419. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87499 -10.21472 -7.93825 -5.90336 -5.89971 Alpha occ. eigenvalues -- -5.89241 -0.77733 -0.64652 -0.44860 -0.42771 Alpha occ. eigenvalues -- -0.39176 -0.33334 -0.23730 Alpha virt. eigenvalues -- 0.02714 0.06962 0.12767 0.14874 0.15413 Alpha virt. eigenvalues -- 0.34690 0.36034 0.38035 0.38460 0.50804 Alpha virt. eigenvalues -- 0.52647 0.58688 0.72284 0.77146 0.83295 Alpha virt. eigenvalues -- 0.86032 0.87824 0.88490 0.90147 0.99308 Alpha virt. eigenvalues -- 1.13681 1.22295 1.69118 1.70523 2.13050 Alpha virt. eigenvalues -- 2.22368 2.23024 3.89519 4.17334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209423 0.259495 0.379079 0.373638 0.373638 -0.019159 2 S 0.259495 15.697871 -0.038534 -0.041753 -0.041753 0.256188 3 H 0.379079 -0.038534 0.512283 -0.024756 -0.024756 0.002991 4 H 0.373638 -0.041753 -0.024756 0.539439 -0.033462 -0.003447 5 H 0.373638 -0.041753 -0.024756 -0.033462 0.539439 -0.003447 6 H -0.019159 0.256188 0.002991 -0.003447 -0.003447 0.673620 Mulliken atomic charges: 1 1 C -0.576115 2 S -0.091515 3 H 0.193693 4 H 0.190341 5 H 0.190341 6 H 0.093255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001740 2 S 0.001740 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.133486 2 S -0.086651 3 H 0.019217 4 H -0.024447 5 H -0.024447 6 H -0.017158 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103810 2 S -0.103810 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.8324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8898 Y= 1.6411 Z= 0.0000 Tot= 1.8668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0789 YY= -20.1192 ZZ= -22.4678 XY= 1.4068 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4764 YY= 0.4361 ZZ= -1.9125 XY= 1.4068 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5359 YYY= 0.8738 ZZZ= 0.0000 XYY= -1.4581 XXY= 0.0869 XXZ= 0.0000 XZZ= -1.0203 YZZ= 2.7232 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5417 YYYY= -133.2711 ZZZZ= -35.0465 XXXY= 0.4447 XXXZ= 0.0000 YYYX= -0.3968 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.0559 XXZZ= -12.1229 YYZZ= -28.3494 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4280 N-N= 5.587000179330D+01 E-N=-1.151417962553D+03 KE= 4.369796682488D+02 Exact polarizability: 25.902 1.612 32.333 0.000 0.000 20.754 Approx polarizability: 37.090 2.837 42.804 0.000 0.000 27.519 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269115 0.000652476 0.000000000 2 16 -0.000274178 -0.000243174 0.000000000 3 1 -0.000145955 0.000056952 0.000000000 4 1 0.000101717 -0.000201192 -0.000116662 5 1 0.000101717 -0.000201192 0.000116662 6 1 -0.000052417 -0.000063869 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652476 RMS 0.000209854 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 55.8700017933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 55.8700017933 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 948406. SCF Done: E(RB+HF-LYP) = -438.698384268 A.U. after 8 cycles Convg = 0.7507D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 42 NOA= 13 NOB= 13 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 838419. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87419 -10.21721 -7.93741 -5.90253 -5.89889 Alpha occ. eigenvalues -- -5.89152 -0.77808 -0.64771 -0.45008 -0.43053 Alpha occ. eigenvalues -- -0.39302 -0.33274 -0.23638 Alpha virt. eigenvalues -- 0.02778 0.07066 0.12392 0.14462 0.15086 Alpha virt. eigenvalues -- 0.34888 0.36257 0.38012 0.38666 0.50614 Alpha virt. eigenvalues -- 0.52465 0.58336 0.72428 0.77233 0.83218 Alpha virt. eigenvalues -- 0.85825 0.87684 0.88196 0.90002 0.99099 Alpha virt. eigenvalues -- 1.13786 1.22131 1.68888 1.70297 2.12829 Alpha virt. eigenvalues -- 2.22098 2.22754 3.89586 4.17104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211882 0.260221 0.378895 0.371227 0.373745 -0.018644 2 S 0.260221 15.684249 -0.038480 -0.042869 -0.040598 0.257079 3 H 0.378895 -0.038480 0.517498 -0.026156 -0.024851 0.003005 4 H 0.371227 -0.042869 -0.026156 0.557422 -0.034682 -0.003427 5 H 0.373745 -0.040598 -0.024851 -0.034682 0.536888 -0.003567 6 H -0.018644 0.257079 0.003005 -0.003427 -0.003567 0.670263 Mulliken atomic charges: 1 1 C -0.577326 2 S -0.079602 3 H 0.190090 4 H 0.178485 5 H 0.193065 6 H 0.095289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015687 2 S 0.015687 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.132658 2 S -0.074132 3 H 0.015619 4 H -0.036223 5 H -0.023396 6 H -0.014525 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088657 2 S -0.088657 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.8717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8974 Y= 1.4858 Z= -0.0998 Tot= 1.7387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0777 YY= -20.1645 ZZ= -22.4766 XY= 1.4131 XZ= 0.0172 YZ= -0.0436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4952 YY= 0.4084 ZZ= -1.9037 XY= 1.4131 XZ= 0.0172 YZ= -0.0436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5863 YYY= 0.2412 ZZZ= -0.2082 XYY= -1.4526 XXY= -0.0336 XXZ= -0.0540 XZZ= -1.0037 YZZ= 2.5958 YYZ= -0.1827 XYZ= 0.0294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5224 YYYY= -133.6662 ZZZZ= -35.0696 XXXY= 0.4392 XXXZ= 0.0188 YYYX= -0.3928 YYYZ= -0.2101 ZZZX= 0.0450 ZZZY= -0.1009 XXYY= -27.1085 XXZZ= -12.1275 YYZZ= -28.4318 XXYZ= -0.0355 YYXZ= 0.0607 ZZXY= -1.3970 N-N= 5.587000179330D+01 E-N=-1.151407885740D+03 KE= 4.369805818145D+02 Exact polarizability: 25.909 1.604 32.323 -0.034 0.034 20.788 Approx polarizability: 37.085 2.823 42.828 -0.054 0.038 27.561 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010833 0.000007768 -0.000130760 2 16 -0.000010558 -0.000060906 0.000494745 3 1 -0.000053478 0.000032782 -0.000183252 4 1 -0.000099390 0.000145707 0.000048513 5 1 0.000138265 -0.000114285 0.000056169 6 1 0.000014329 -0.000011067 -0.000285415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494745 RMS 0.000158810 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.4311043502D-04 Isotropic polarizability= 26.34 Bohr**3. 1 2 3 1 0.259085D+02 2 0.160465D+01 0.323233D+02 3 0.000000D+00 0.000000D+00 0.207881D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.0902146651D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 11 D= 3.5732596045D-04 Max difference in off-diagonal hyperpolarizabilities= 3.6506530291D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.519209D+01 K= 2 block: 1 2 1 0.427644D+01 2 -0.381259D+01 -0.360702D+01 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.180290D+02 0.180847D+02 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -18.1641 -0.0037 -0.0034 0.0008 8.4713 49.8585 Low frequencies --- 256.3470 703.1459 806.2298 Diagonal vibrational polarizability: 0.4982071 0.5833618 7.7600985 Diagonal vibrational hyperpolarizability: 4.8354217 1.1872846 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 256.1386 703.1459 806.2297 Red. masses -- 1.0297 5.2169 1.0724 Frc consts -- 0.0398 1.5197 0.4107 IR Inten -- 18.2306 2.6330 0.9478 Raman Activ -- 4.8728 13.4356 8.9146 Depolar (P) -- 0.7500 0.2891 0.5622 Depolar (U) -- 0.8571 0.4485 0.7198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.48 0.00 -0.03 0.07 0.00 2 16 0.00 0.00 0.03 0.00 -0.23 0.00 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.38 -0.03 0.68 0.00 0.11 -0.41 0.00 4 1 0.30 0.03 0.15 -0.13 0.25 0.01 0.18 0.27 0.03 5 1 -0.30 -0.03 0.15 -0.13 0.25 -0.01 0.18 0.27 -0.03 6 1 0.00 0.00 -0.80 -0.06 0.28 0.00 0.08 -0.77 0.00 4 5 6 A" A' A' Frequencies -- 991.2182 1116.3286 1394.8402 Red. masses -- 1.1776 1.2290 1.1493 Frc consts -- 0.6817 0.9024 1.3174 IR Inten -- 6.7544 21.6496 10.0013 Raman Activ -- 8.1347 17.9880 4.4242 Depolar (P) -- 0.7500 0.7195 0.4816 Depolar (U) -- 0.8571 0.8369 0.6501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.12 0.00 0.00 0.00 0.11 0.00 2 16 0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 0.01 0.00 3 1 0.00 0.00 -0.24 -0.04 0.54 0.00 0.19 -0.58 0.00 4 1 -0.06 0.65 -0.20 -0.21 -0.29 -0.05 -0.15 -0.51 0.17 5 1 0.06 -0.65 -0.20 -0.21 -0.29 0.05 -0.15 -0.51 -0.17 6 1 0.00 0.00 0.03 0.05 -0.65 0.00 0.00 0.04 0.00 7 8 9 A" A' A' Frequencies -- 1507.1035 1517.1573 2682.5966 Red. masses -- 1.0527 1.0505 1.0387 Frc consts -- 1.4088 1.4247 4.4041 IR Inten -- 5.5780 8.7427 25.1140 Raman Activ -- 19.8787 17.9361 137.0217 Depolar (P) -- 0.7500 0.7492 0.3905 Depolar (U) -- 0.8571 0.8566 0.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.06 0.01 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 1 0.00 0.00 0.73 -0.13 0.32 0.00 0.01 0.01 0.00 4 1 0.40 0.26 0.06 0.50 -0.21 0.38 0.00 0.00 0.00 5 1 -0.40 -0.26 0.06 0.50 -0.21 -0.38 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.99 -0.12 0.00 10 11 12 A' A" A' Frequencies -- 3075.2044 3160.7798 3165.5743 Red. masses -- 1.0298 1.1088 1.1047 Frc consts -- 5.7377 6.5267 6.5222 IR Inten -- 26.0707 11.5237 8.5056 Raman Activ -- 111.6167 72.3520 65.5969 Depolar (P) -- 0.0044 0.7500 0.7497 Depolar (U) -- 0.0087 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.10 -0.09 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.51 0.13 0.00 0.00 0.00 0.02 0.82 0.23 0.00 4 1 -0.27 0.20 0.50 0.32 -0.25 -0.58 0.15 -0.13 -0.31 5 1 -0.27 0.20 -0.50 -0.32 0.25 -0.58 0.15 -0.13 0.31 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 48.00337 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 17.63716 142.31602 148.40100 X 0.03061 0.99953 0.00000 Y 0.99953 -0.03061 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.91087 0.60860 0.58365 Rotational constants (GHZ): 102.32606 12.68122 12.16125 Zero-point vibrational energy 121877.4 (Joules/Mol) 29.12941 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 368.53 1011.67 1159.98 1426.14 1606.15 (Kelvin) 2006.86 2168.38 2182.85 3859.65 4424.53 4547.65 4554.55 Zero-point correction= 0.046421 (Hartree/Particle) Thermal correction to Energy= 0.049998 Thermal correction to Enthalpy= 0.050942 Thermal correction to Gibbs Free Energy= 0.022212 Sum of electronic and zero-point Energies= -438.651926 Sum of electronic and thermal Energies= -438.648350 Sum of electronic and thermal Enthalpies= -438.647405 Sum of electronic and thermal Free Energies= -438.676136 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.374 10.083 60.468 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.530 Rotational 0.889 2.981 20.549 Vibrational 29.597 4.122 2.389 Vibration 1 0.666 1.752 1.688 Q Log10(Q) Ln(Q) Total Bot 0.607319D-10 -10.216583 -23.524552 Total V=0 0.136583D+12 11.135396 25.640197 Vib (Bot) 0.672431D-21 -21.172352 -48.751142 Vib (Bot) 1 0.759738D+00 -0.119336 -0.274781 Vib (V=0) 0.151226D+01 0.179627 0.413607 Vib (V=0) 1 0.140951D+01 0.149067 0.343240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130726D+08 7.116363 16.386031 Rotational 0.690885D+04 3.839406 8.840559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005936 0.000000000 -0.000013842 2 16 -0.000007053 0.000000000 0.000060637 3 1 -0.000053763 0.000000000 -0.000031354 4 1 0.000021615 -0.000012741 -0.000013475 5 1 0.000021615 0.000012741 -0.000013475 6 1 0.000011650 0.000000000 0.000011510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060637 RMS 0.000023235 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000006( 1) 0.000000( 7) -0.000014( 13) 2 S -0.000007( 2) 0.000000( 8) 0.000061( 14) 3 H -0.000054( 3) 0.000000( 9) -0.000031( 15) 4 H 0.000022( 4) -0.000013( 10) -0.000013( 16) 5 H 0.000022( 5) 0.000013( 11) -0.000013( 17) 6 H 0.000012( 6) 0.000000( 12) 0.000012( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000060637 RMS 0.000023235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.57079 Y1 0.00000 0.56125 Z1 0.01386 0.00000 0.35469 X2 -0.05354 0.00000 0.00022 0.31169 Y2 0.00000 -0.03234 0.00000 0.00000 0.02241 Z2 -0.03131 0.00000 -0.13550 -0.00663 0.00000 X3 -0.30553 0.00000 0.07424 0.00262 0.00000 Y3 0.00000 -0.04932 0.00000 0.00000 -0.00016 Z3 0.07649 0.00000 -0.06532 0.02695 0.00000 X4 -0.10613 0.10011 -0.04350 0.00207 -0.00163 Y4 0.10146 -0.24047 0.07649 -0.00238 0.00623 Z4 -0.04452 0.08297 -0.07386 -0.01136 0.01770 X5 -0.10613 -0.10011 -0.04350 0.00207 0.00163 Y5 -0.10146 -0.24047 -0.07649 0.00238 0.00623 Z5 -0.04452 -0.08297 -0.07386 -0.01136 -0.01770 X6 0.00054 0.00000 -0.00132 -0.26492 0.00000 Y6 0.00000 0.00134 0.00000 0.00000 -0.00237 Z6 0.03000 0.00000 -0.00614 0.00218 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.21611 X3 0.00022 0.32584 Y3 0.00000 0.00000 0.04670 Z3 -0.01007 -0.08015 0.00000 0.07437 X4 0.00307 -0.01222 0.02652 -0.01159 0.10772 Y4 -0.00185 -0.00118 0.00142 -0.00128 -0.11081 Z4 -0.02274 0.00358 -0.00915 0.00444 0.04586 X5 0.00307 -0.01222 -0.02652 -0.01159 0.00816 Y5 0.00185 0.00118 0.00142 0.00128 -0.01319 Z5 -0.02274 0.00358 0.00915 0.00444 0.00625 X6 0.03158 0.00151 0.00000 -0.00011 0.00040 Y6 0.00000 0.00000 -0.00007 0.00000 -0.00099 Z6 -0.02507 -0.00147 0.00000 -0.00786 -0.00008 Y4 Z4 X5 Y5 Z5 Y4 0.25287 Z4 -0.08245 0.08450 X5 0.01319 0.00625 0.10772 Y5 -0.01975 -0.00870 0.11081 0.25287 Z5 0.00870 0.00571 0.04586 0.08245 0.08450 X6 -0.00028 0.00019 0.00040 0.00028 0.00019 Y6 -0.00031 -0.00036 0.00099 -0.00031 0.00036 Z6 0.00038 0.00196 -0.00008 -0.00038 0.00196 X6 Y6 Z6 X6 0.26207 Y6 0.00000 0.00171 Z6 -0.03053 0.00000 0.03515 Eigenvalues --- 0.00318 0.02758 0.06182 0.07373 0.10712 Eigenvalues --- 0.10907 0.12356 0.25717 0.40630 0.55774 Eigenvalues --- 0.74950 0.75892 Angle between quadratic step and forces= 38.91 degrees. Linear search not attempted -- first point. TrRot= -0.000054 0.000000 0.000105 0.000000 -0.000021 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.06732 0.00001 0.00000 0.00001 0.00000 0.06732 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.20074 -0.00001 0.00000 -0.00003 0.00007 -2.20066 X2 0.10481 -0.00001 0.00000 -0.00006 -0.00014 0.10467 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.26812 0.00006 0.00000 0.00021 0.00032 1.26844 X3 2.04368 -0.00005 0.00000 -0.00023 -0.00023 2.04345 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.79805 -0.00003 0.00000 -0.00049 -0.00034 -2.79839 X4 -0.84951 0.00002 0.00000 0.00023 0.00024 -0.84927 Y4 1.69281 -0.00001 0.00000 -0.00004 -0.00004 1.69278 Z4 -2.94585 -0.00001 0.00000 -0.00027 -0.00018 -2.94603 X5 -0.84951 0.00002 0.00000 0.00023 0.00024 -0.84927 Y5 -1.69281 0.00001 0.00000 0.00004 0.00004 -1.69278 Z5 -2.94585 -0.00001 0.00000 -0.00027 -0.00018 -2.94603 X6 -2.42549 0.00001 0.00000 -0.00002 -0.00011 -2.42559 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 1.60419 0.00001 0.00000 0.00026 0.00031 1.60450 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.949562D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H4S1|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methanethiol||0,1|C,0.0356229269, 0.,-1.1645799738|S,0.055461707,0.,0.6710623044|H,1.0814679884,0.,-1.48 06644779|H,-0.4495404936,0.8957991004,-1.5588766199|H,-0.4495404936,-0 .8957991004,-1.5588766199|H,-1.2835118748,0.,0.8489006895||Version=x86 -Win32-G03RevB.04|State=1-A'|HF=-438.6983472|RMSD=7.953e-009|RMSF=2.32 3e-005|Dipole=-0.3594091,0.,-0.5807382|DipoleDeriv=-0.0044726,0.,-0.13 57444,0.,0.0692394,0.,0.061354,0.,0.3332555,0.125839,0.,0.1405446,0.,- 0.2618355,0.,0.0374255,0.,-0.0863978,-0.0611682,0.,0.0513084,0.,0.0969 701,0.,0.0435978,0.,0.0109909,0.0542165,0.0636306,-0.0452861,0.0638404 ,-0.0277079,0.0565859,-0.0353176,0.0681148,-0.1158979,0.0542165,-0.063 6306,-0.0452861,-0.0638404,-0.0277079,-0.0565859,-0.0353176,-0.0681148 ,-0.1158979,-0.168631,0.,0.0344636,0.,0.1510418,0.,-0.071742,0.,-0.026 0528|Polar=25.8746075,0.,20.7880967,-1.5349597,0.,32.3571821|PolarDeri v=-3.7322273,0.,2.6972723,1.783484,0.,-0.24175,0.,2.406575,0.,0.,2.823 5974,0.,1.7645178,0.,3.3348501,0.4090125,0.,-5.8538301,10.9473335,0.,- 1.5950504,2.8875114,0.,2.0112717,0.,1.673794,0.,0.,4.0357325,0.,-0.126 6197,0.,0.2113373,3.3218993,0.,12.7383266,7.0716412,0.,-0.0379212,-2.9 816535,0.,1.6372525,0.,1.7063513,0.,0.,-1.499901,0.,-1.3903305,0.,-0.4 743431,2.8200873,0.,-1.3576797,-1.5231771,2.0228546,-1.3157843,-1.9854 144,0.7260211,-1.1865576,0.633316,-1.8795332,4.9924927,0.6789012,-3.05 32694,2.3876748,-0.4919158,0.4159911,-1.3686071,-1.6097326,3.1665061,- 3.4291199,-1.5231771,-2.0228546,-1.3157843,-1.9854144,-0.7260211,-1.18 65576,-0.633316,-1.8795332,-4.9924927,-0.6789012,-3.0532694,-2.3876748 ,-0.4919158,-0.4159911,-1.3686071,-1.6097326,-3.1665061,-3.4291199,-11 .2403932,0.,1.5672678,2.2814868,0.,-1.033659,0.,-2.0276538,0.,0.,0.747 1099,0.,0.7362641,0.,-0.3346301,-3.3315337,0.,1.3314228|HyperPolar=5.0 512157,0.,-18.223403,0.,-4.4127601,0.,-17.888808,-3.6790388,0.,3.72848 01|PG=CS [SG(C1H2S1),X(H2)]|NImag=0||0.57079464,0.,0.56124778,0.013864 26,0.,0.35468772,-0.05353751,0.,0.00021846,0.31168571,0.,-0.03233787,0 .,0.,0.02240931,-0.03130827,0.,-0.13549709,-0.00662873,0.,0.21610734,- 0.30553303,0.,0.07424349,0.00262313,0.,0.00022020,0.32584030,0.,-0.049 32024,0.,0.,-0.00015671,0.,0.,0.04670202,0.07649108,0.,-0.06532041,0.0 2695275,0.,-0.01006604,-0.08015349,0.,0.07437238,-0.10613209,0.1001059 9,-0.04350130,0.00207342,-0.00162948,0.00306819,-0.01221883,0.02651552 ,-0.01159014,0.10771709,0.10145725,-0.24046696,0.07648806,-0.00238469, 0.00622751,-0.00184503,-0.00117617,0.00142423,-0.00127545,-0.11080814, 0.25287453,-0.04452262,0.08297032,-0.07386404,-0.01135898,0.01769675,- 0.02273773,0.00358154,-0.00915282,0.00443694,0.04585912,-0.08244881,0. 08449772,-0.10613209,-0.10010599,-0.04350130,0.00207342,0.00162948,0.0 0306819,-0.01221883,-0.02651552,-0.01159014,0.00816194,0.01318915,0.00 624698,0.10771709,-0.10145725,-0.24046696,-0.07648806,0.00238469,0.006 22751,0.00184503,0.00117617,0.00142423,0.00127545,-0.01318915,-0.01975 271,-0.00870459,0.11080814,0.25287453,-0.04452262,-0.08297032,-0.07386 404,-0.01135898,-0.01769675,-0.02273773,0.00358154,0.00915282,0.004436 94,0.00624698,0.00870459,0.00570669,0.04585912,0.08244881,0.08449772,0 .00054008,0.,-0.00132362,-0.26491818,0.,0.03158042,0.00150726,0.,-0.00 011006,0.00039846,-0.00027740,0.00019396,0.00039846,0.00027740,0.00019 396,0.26207392,0.,0.00134424,0.,0.,-0.00236976,0.,0.,-0.00007353,0.,-0 .00099473,-0.00030661,-0.00036086,0.00099473,-0.00030661,0.00036086,0. ,0.00171227,0.02999818,0.,-0.00614213,0.00217549,0.,-0.02506874,-0.001 47329,0.,-0.00785982,-0.00008286,0.00037663,0.00196042,-0.00008286,-0. 00037663,0.00196042,-0.03053466,0.,0.03514986||-0.00000594,0.,0.000013 84,0.00000705,0.,-0.00006064,0.00005376,0.,0.00003135,-0.00002162,0.00 001274,0.00001348,-0.00002162,-0.00001274,0.00001348,-0.00001165,0.,-0 .00001151|||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 07:56:38 2010.