Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3492. 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; -------------------- Ethyl methyl sulfide -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11107 -0.00058 -1.02527 S -0.09851 0.00063 0.81259 C 1.70375 -0.00487 1.10728 H 0.42235 -0.88958 -1.3815 H 0.42932 0.8837 -1.38277 H 1.85306 -0.00446 2.19023 H 2.17868 0.88754 0.68725 H 2.17294 -0.901 0.68872 C -1.54899 0.00471 -1.54266 H -1.55562 0.00404 -2.63854 H -2.09679 -0.87945 -1.19989 H -2.08988 0.89357 -1.20103 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 -0.111069 -0.000577 -1.025271 2 16 0 -0.098510 0.000628 0.812590 3 6 0 1.703746 -0.004869 1.107283 4 1 0 0.422350 -0.889581 -1.381501 5 1 0 0.429316 0.883696 -1.382772 6 1 0 1.853060 -0.004455 2.190228 7 1 0 2.178676 0.887542 0.687253 8 1 0 2.172941 -0.900995 0.688723 9 6 0 -1.548992 0.004712 -1.542664 10 1 0 -1.555625 0.004045 -2.638541 11 1 0 -2.096790 -0.879455 -1.199886 12 1 0 -2.089879 0.893568 -1.201032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837904 0.000000 3 C 2.800242 1.826198 0.000000 4 H 1.096249 2.424417 2.935768 0.000000 5 H 1.096249 2.424464 2.934978 1.773291 0.000000 6 H 3.767924 2.388836 1.093190 3.948117 3.947428 7 H 2.994065 2.447018 1.094705 3.243853 2.710217 8 H 2.994199 2.446989 1.094705 2.711185 3.242907 9 C 1.528184 2.766068 4.195547 2.170697 2.170687 10 H 2.165503 3.746131 4.965357 2.508207 2.508133 11 H 2.178533 2.969466 4.531225 2.525698 3.085994 12 H 2.178549 2.969438 4.530683 3.086014 2.525761 6 7 8 9 10 6 H 0.000000 7 H 1.777813 0.000000 8 H 1.777815 1.788547 0.000000 9 C 5.050596 4.432542 4.433078 0.000000 10 H 5.910686 5.078038 5.078581 1.095898 0.000000 11 H 5.278239 4.996316 4.668823 1.095139 1.772896 12 H 5.277675 4.667570 4.996325 1.095142 1.772882 11 12 11 H 0.000000 12 H 1.773037 0.000000 Stoichiometry C3H8S Framework group C1[X(C3H8S)] Deg. of freedom 30 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 6 0 -0.809225 0.639275 -0.000398 2 16 0 0.510635 -0.639733 -0.000143 3 6 0 1.983876 0.439414 0.000270 4 1 0 -0.687775 1.271908 -0.887408 5 1 0 -0.687301 1.272839 0.885882 6 1 0 2.861046 -0.212995 0.000602 7 1 0 2.015307 1.070083 0.894501 8 1 0 2.015869 1.069934 -0.894046 9 6 0 -2.186010 -0.023907 0.000329 10 1 0 -2.972414 0.739349 0.000231 11 1 0 -2.323632 -0.652441 -0.885862 12 1 0 -2.323107 -0.651637 0.887175 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8582550 3.1057860 2.7313515 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.529213501799 1.208054209892 -0.000752170122 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 -1.529213501799 1.208054209892 -0.000752170122 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 -1.529213501799 1.208054209892 -0.000752170122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.529213501799 1.208054209892 -0.000752170122 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.964960052877 -1.208920756393 -0.000269329619 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 0.964960052877 -1.208920756393 -0.000269329619 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 0.964960052877 -1.208920756393 -0.000269329619 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 0.964960052877 -1.208920756393 -0.000269329619 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.964960052877 -1.208920756393 -0.000269329619 0.6500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 3.748982512691 0.830372631167 0.000510332833 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 C3 Shell 11 SP 3 bf 36 - 39 3.748982512691 0.830372631167 0.000510332833 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 C3 Shell 12 SP 1 bf 40 - 43 3.748982512691 0.830372631167 0.000510332833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 3.748982512691 0.830372631167 0.000510332833 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 14 S 3 bf 50 - 50 -1.299705462875 2.403558302949 -1.676958993140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 15 S 1 bf 51 - 51 -1.299705462875 2.403558302949 -1.676958993140 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 52 - 52 -1.298810728585 2.405317908480 1.674074780354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 53 - 53 -1.298810728585 2.405317908480 1.674074780354 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 54 - 54 5.406592595806 -0.402502763698 0.001136970105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 55 - 55 5.406592595806 -0.402502763698 0.001136970105 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 20 S 3 bf 56 - 56 3.808379120842 2.022164655947 1.690361221613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 21 S 1 bf 57 - 57 3.808379120842 2.022164655947 1.690361221613 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 22 S 3 bf 58 - 58 3.809440324750 2.021882238386 -1.689502161562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 23 S 1 bf 59 - 59 3.809440324750 2.021882238386 -1.689502161562 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 24 S 6 bf 60 - 60 -4.130959867165 -0.045177744603 0.000621646648 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 C9 Shell 25 SP 3 bf 61 - 64 -4.130959867165 -0.045177744603 0.000621646648 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 C9 Shell 26 SP 1 bf 65 - 68 -4.130959867165 -0.045177744603 0.000621646648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 27 D 1 bf 69 - 74 -4.130959867165 -0.045177744603 0.000621646648 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 28 S 3 bf 75 - 75 -5.617048598551 1.397167429404 0.000436711438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 29 S 1 bf 76 - 76 -5.617048598551 1.397167429404 0.000436711438 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 30 S 3 bf 77 - 77 -4.391027822726 -1.232935077429 -1.674035901407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 31 S 1 bf 78 - 78 -4.391027822726 -1.232935077429 -1.674035901407 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 32 S 3 bf 79 - 79 -4.390035137052 -1.231415170488 1.676517790346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 33 S 1 bf 80 - 80 -4.390035137052 -1.231415170488 1.676517790346 0.1612777588D+00 0.1000000000D+01 There are 80 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. 80 basis functions, 168 primitive gaussians, 80 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.9656702361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 6079402. 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) = -517.328220465 A.U. after 13 cycles Convg = 0.8590D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5682530. CalDSu would require 276747 more words of memory to run efficiently. CalDSu: MaxMB= 22 is small; additional memory will improve performance. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. CalDSu would require 246168 more words of memory to run efficiently. CalDSu: MaxMB= 25 is small; additional memory will improve performance. 36 vectors were produced by pass 1. CalDSu would require 246168 more words of memory to run efficiently. CalDSu: MaxMB= 25 is small; additional memory will improve performance. 36 vectors were produced by pass 2. CalDSu would require 246168 more words of memory to run efficiently. CalDSu: MaxMB= 25 is small; additional memory will improve performance. 36 vectors were produced by pass 3. CalDSu would require 246168 more words of memory to run efficiently. CalDSu: MaxMB= 25 is small; additional memory will improve performance. 36 vectors were produced by pass 4. CalDSu would require 246168 more words of memory to run efficiently. CalDSu: MaxMB= 25 is small; additional memory will improve performance. 12 vectors were produced by pass 5. CalDSu would require 17800 more words of memory to run efficiently. CalDSu: MaxMB= 49 is small; additional memory will improve performance. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 195 with in-core refinement. CalDSu would require 276747 more words of memory to run efficiently. CalDSu: MaxMB= 22 is small; additional memory will improve performance. Isotropic polarizability for W= 0.000000 49.29 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86314 -10.21268 -10.20720 -10.18374 -7.92429 Alpha occ. eigenvalues -- -5.88957 -5.88589 -5.87863 -0.80121 -0.73894 Alpha occ. eigenvalues -- -0.64604 -0.58119 -0.45759 -0.43877 -0.42528 Alpha occ. eigenvalues -- -0.41941 -0.37902 -0.35815 -0.34451 -0.30414 Alpha occ. eigenvalues -- -0.21503 Alpha virt. eigenvalues -- 0.04073 0.08713 0.09728 0.12993 0.13596 Alpha virt. eigenvalues -- 0.14840 0.16964 0.17367 0.18161 0.18534 Alpha virt. eigenvalues -- 0.22427 0.38078 0.40203 0.40881 0.41027 Alpha virt. eigenvalues -- 0.45257 0.51507 0.57092 0.58372 0.59951 Alpha virt. eigenvalues -- 0.61234 0.63237 0.66959 0.79801 0.83467 Alpha virt. eigenvalues -- 0.84734 0.87541 0.87572 0.89722 0.90473 Alpha virt. eigenvalues -- 0.91089 0.91648 0.93707 0.96083 0.97688 Alpha virt. eigenvalues -- 1.00376 1.03338 1.15572 1.30434 1.50823 Alpha virt. eigenvalues -- 1.53489 1.56993 1.70328 1.71984 1.92542 Alpha virt. eigenvalues -- 1.98093 1.98709 2.13155 2.22507 2.22701 Alpha 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0.00000 0.00000 -0.00046 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2S 0.00000 0.00000 0.00000 0.00000 -0.00059 79 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00040 51 52 53 54 55 51 2S 0.16250 52 5 H 1S -0.00823 0.21357 53 2S -0.02759 0.11128 0.16249 54 6 H 1S 0.00000 0.00000 0.00000 0.20967 55 2S -0.00003 0.00000 -0.00003 0.09886 0.11913 56 7 H 1S -0.00005 0.00000 0.00047 -0.00039 -0.00547 57 2S -0.00120 0.00047 0.00574 -0.00568 -0.01447 58 8 H 1S 0.00047 0.00000 -0.00005 -0.00039 -0.00547 59 2S 0.00574 -0.00005 -0.00120 -0.00568 -0.01447 60 9 C 1S 0.00012 0.00000 0.00012 0.00000 0.00000 61 2S -0.00190 -0.00013 -0.00190 0.00000 0.00000 62 2PX -0.00256 -0.00019 -0.00256 0.00000 0.00000 63 2PY -0.00265 -0.00018 -0.00266 0.00000 0.00000 64 2PZ -0.00157 -0.00010 -0.00157 0.00000 0.00000 65 3S -0.00629 -0.00210 -0.00628 0.00000 -0.00001 66 3PX -0.00446 -0.00171 -0.00446 0.00000 -0.00004 67 3PY -0.00537 -0.00153 -0.00537 0.00000 0.00000 68 3PZ -0.00165 -0.00058 -0.00164 0.00000 0.00000 69 4XX -0.00028 0.00000 -0.00028 0.00000 0.00000 70 4YY 0.00020 0.00001 0.00020 0.00000 0.00000 71 4ZZ 0.00021 0.00000 0.00020 0.00000 0.00000 72 4XY 0.00010 0.00004 0.00010 0.00000 0.00000 73 4XZ 0.00013 0.00003 0.00013 0.00000 0.00000 74 4YZ 0.00016 0.00003 0.00016 0.00000 0.00000 75 10 H 1S -0.00053 -0.00001 -0.00053 0.00000 0.00000 76 2S -0.00236 -0.00046 -0.00236 0.00000 0.00000 77 11 H 1S -0.00053 0.00000 0.00036 0.00000 0.00000 78 2S -0.00360 0.00040 0.00439 0.00000 0.00000 79 12 H 1S 0.00036 -0.00001 -0.00053 0.00000 0.00000 80 2S 0.00439 -0.00059 -0.00359 0.00000 0.00000 56 57 58 59 60 56 7 H 1S 0.21090 57 2S 0.10523 0.14540 58 8 H 1S -0.00049 -0.00729 0.21090 59 2S -0.00729 -0.02363 0.10523 0.14540 60 9 C 1S 0.00000 0.00000 0.00000 0.00000 2.05042 61 2S 0.00000 0.00000 0.00000 0.00000 -0.01163 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 -0.00001 0.00000 -0.00001 -0.03273 66 3PX 0.00000 0.00003 0.00000 0.00003 0.00000 67 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 3PZ 0.00000 0.00003 0.00000 0.00003 0.00000 69 4XX 0.00000 0.00000 0.00000 0.00000 -0.00132 70 4YY 0.00000 0.00000 0.00000 0.00000 -0.00145 71 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00149 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00169 76 2S 0.00000 0.00000 0.00000 0.00000 -0.00073 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00171 78 2S 0.00000 0.00001 0.00000 -0.00001 -0.00072 79 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00171 80 2S 0.00000 -0.00001 0.00000 0.00001 -0.00072 61 62 63 64 65 61 2S 0.30008 62 2PX 0.00000 0.37862 63 2PY 0.00000 0.00000 0.40113 64 2PZ 0.00000 0.00000 0.00000 0.40873 65 3S 0.22530 0.00000 0.00000 0.00000 0.27261 66 3PX 0.00000 0.09771 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.10545 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.11354 0.00000 69 4XX -0.00297 0.00000 0.00000 0.00000 -0.00226 70 4YY -0.00039 0.00000 0.00000 0.00000 0.00018 71 4ZZ 0.00028 0.00000 0.00000 0.00000 0.00146 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.02764 0.04866 0.04816 0.00000 0.03296 76 2S 0.01196 0.03039 0.03060 0.00000 0.00978 77 11 H 1S 0.02773 0.00125 0.03159 0.06423 0.03801 78 2S 0.01172 0.00076 0.01900 0.03881 0.01787 79 12 H 1S 0.02773 0.00124 0.03150 0.06433 0.03802 80 2S 0.01172 0.00075 0.01895 0.03887 0.01787 66 67 68 69 70 66 3PX 0.07881 67 3PY 0.00000 0.08664 68 3PZ 0.00000 0.00000 0.10153 69 4XX 0.00000 0.00000 0.00000 0.00113 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00042 71 4ZZ 0.00000 0.00000 0.00000 -0.00024 0.00007 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.03218 0.03171 0.00000 0.00129 0.00107 76 2S 0.03125 0.03122 0.00000 0.00203 0.00109 77 11 H 1S 0.00078 0.02058 0.04385 -0.00091 0.00010 78 2S 0.00068 0.01941 0.04011 -0.00208 0.00022 79 12 H 1S 0.00077 0.02053 0.04391 -0.00091 0.00010 80 2S 0.00067 0.01936 0.04017 -0.00208 0.00021 71 72 73 74 75 71 4ZZ 0.00119 72 4XY 0.00000 0.00130 73 4XZ 0.00000 0.00000 0.00029 74 4YZ 0.00000 0.00000 0.00000 0.00152 75 10 H 1S -0.00085 0.00418 0.00000 0.00000 0.21132 76 2S -0.00243 0.00087 0.00000 0.00000 0.10734 77 11 H 1S 0.00272 0.00008 0.00020 0.00351 -0.00041 78 2S 0.00262 0.00002 0.00005 0.00075 -0.00602 79 12 H 1S 0.00273 0.00008 0.00020 0.00351 -0.00041 80 2S 0.00263 0.00002 0.00005 0.00075 -0.00602 76 77 78 79 80 76 2S 0.14033 77 11 H 1S -0.00637 0.21066 78 2S -0.01689 0.10324 0.13253 79 12 H 1S -0.00637 -0.00042 -0.00620 0.21066 80 2S -0.01689 -0.00620 -0.01749 0.10324 0.13253 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.68219 3 2PX 0.65894 4 2PY 0.66801 5 2PZ 0.73506 6 3S 0.65611 7 3PX 0.28478 8 3PY 0.31799 9 3PZ 0.36164 10 4XX -0.00265 11 4YY -0.00085 12 4ZZ 0.00617 13 4XY 0.00907 14 4XZ 0.00437 15 4YZ 0.01475 16 2 S 1S 1.99863 17 2S 1.98824 18 2PX 1.98685 19 2PY 1.98880 20 2PZ 1.99226 21 3S 1.40528 22 3PX 0.78777 23 3PY 0.94460 24 3PZ 1.26597 25 4S 0.49256 26 4PX 0.10143 27 4PY 0.26526 28 4PZ 0.67242 29 5XX 0.01195 30 5YY -0.00546 31 5ZZ -0.02455 32 5XY 0.03513 33 5XZ 0.00497 34 5YZ 0.00455 35 3 C 1S 1.99185 36 2S 0.67708 37 2PX 0.66002 38 2PY 0.69573 39 2PZ 0.73435 40 3S 0.70592 41 3PX 0.34742 42 3PY 0.36040 43 3PZ 0.37712 44 4XX 0.00179 45 4YY 0.00113 46 4ZZ 0.00600 47 4XY 0.00928 48 4XZ 0.00239 49 4YZ 0.01255 50 4 H 1S 0.52773 51 2S 0.30784 52 5 H 1S 0.52773 53 2S 0.30786 54 6 H 1S 0.52143 55 2S 0.29590 56 7 H 1S 0.52355 57 2S 0.30235 58 8 H 1S 0.52355 59 2S 0.30235 60 9 C 1S 1.99184 61 2S 0.67686 62 2PX 0.68475 63 2PY 0.71509 64 2PZ 0.72518 65 3S 0.63859 66 3PX 0.28769 67 3PY 0.34075 68 3PZ 0.36509 69 4XX -0.00128 70 4YY 0.00023 71 4ZZ 0.00534 72 4XY 0.01001 73 4XZ 0.00250 74 4YZ 0.01093 75 10 H 1S 0.52519 76 2S 0.32245 77 11 H 1S 0.52467 78 2S 0.31094 79 12 H 1S 0.52467 80 2S 0.31093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153767 0.265726 -0.019358 0.365791 0.365781 0.002459 2 S 0.265726 15.658546 0.253037 -0.051692 -0.051668 -0.030490 3 C -0.019358 0.253037 5.248372 -0.002766 -0.002776 0.370969 4 H 0.365791 -0.051692 -0.002766 0.598632 -0.044576 -0.000031 5 H 0.365781 -0.051668 -0.002776 -0.044576 0.598623 -0.000030 6 H 0.002459 -0.030490 0.370969 -0.000031 -0.000030 0.526526 7 H -0.004195 -0.044106 0.366735 -0.001299 0.006687 -0.026006 8 H -0.004189 -0.044111 0.366735 0.006676 -0.001301 -0.026011 9 C 0.363613 -0.045028 0.002137 -0.032234 -0.032218 -0.000056 10 H -0.028156 0.004294 -0.000090 -0.003359 -0.003366 0.000001 11 H -0.036817 0.001078 0.000013 -0.004723 0.005152 0.000000 12 H -0.036819 0.001085 0.000013 0.005152 -0.004722 0.000000 7 8 9 10 11 12 1 C -0.004195 -0.004189 0.363613 -0.028156 -0.036817 -0.036819 2 S -0.044106 -0.044111 -0.045028 0.004294 0.001078 0.001085 3 C 0.366735 0.366735 0.002137 -0.000090 0.000013 0.000013 4 H -0.001299 0.006676 -0.032234 -0.003359 -0.004723 0.005152 5 H 0.006687 -0.001301 -0.032218 -0.003366 0.005152 -0.004722 6 H -0.026006 -0.026011 -0.000056 0.000001 0.000000 0.000000 7 H 0.566750 -0.038698 0.000041 -0.000001 0.000009 -0.000011 8 H -0.038698 0.566763 0.000041 -0.000001 -0.000011 0.000009 9 C 0.000041 0.000041 5.063454 0.371350 0.381232 0.381231 10 H -0.000001 -0.000001 0.371350 0.566331 -0.029685 -0.029684 11 H 0.000009 -0.000011 0.381232 -0.029685 0.549675 -0.030315 12 H -0.000011 0.000009 0.381231 -0.029684 -0.030315 0.549660 Mulliken atomic charges: 1 1 C -0.387602 2 S 0.083329 3 C -0.583021 4 H 0.164429 5 H 0.164413 6 H 0.182669 7 H 0.174094 8 H 0.174097 9 C -0.453563 10 H 0.152366 11 H 0.164390 12 H 0.164400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058761 2 S 0.083329 3 C -0.052161 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.027593 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.196458 2 S -0.133360 3 C 0.105394 4 H -0.068697 5 H -0.068678 6 H 0.007661 7 H -0.035382 8 H -0.035389 9 C 0.072468 10 H -0.029913 11 H -0.005282 12 H -0.005279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059082 2 S -0.133360 3 C 0.042283 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.031995 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.4350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0341 Y= 1.7128 Z= 0.0001 Tot= 1.7131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9708 YY= -34.5904 ZZ= -34.8909 XY= 0.5411 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1799 YY= -1.4397 ZZ= -1.7402 XY= 0.5411 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3946 YYY= 1.7952 ZZZ= 0.0001 XYY= -0.3134 XXY= -0.6345 XXZ= 0.0014 XZZ= -0.6431 YZZ= 2.6036 YYZ= 0.0004 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.6937 YYYY= -122.6147 ZZZZ= -60.8428 XXXY= -7.8122 XXXZ= 0.0047 YYYX= -0.0632 YYYZ= 0.0027 ZZZX= -0.0003 ZZZY= -0.0027 XXYY= -101.8405 XXZZ= -94.3128 YYZZ= -29.5528 XXYZ= -0.0011 YYXZ= 0.0019 ZZXY= 3.2744 N-N= 1.679656702361D+02 E-N=-1.557118470389D+03 KE= 5.147599793582D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.86314 120.97862 2 (A)--O -10.21268 15.88564 3 (A)--O -10.20720 15.88303 4 (A)--O -10.18374 15.88238 5 (A)--O -7.92429 18.49975 6 (A)--O -5.88957 17.50043 7 (A)--O -5.88589 17.51188 8 (A)--O -5.87863 17.52662 9 (A)--O -0.80121 1.60466 10 (A)--O -0.73894 1.46640 11 (A)--O -0.64604 1.55713 12 (A)--O -0.58119 1.69128 13 (A)--O -0.45759 0.92038 14 (A)--O -0.43877 1.13870 15 (A)--O -0.42528 1.03632 16 (A)--O -0.41941 0.98927 17 (A)--O -0.37902 1.18829 18 (A)--O -0.35815 1.06811 19 (A)--O -0.34451 1.54122 20 (A)--O -0.30414 1.72325 21 (A)--O -0.21503 1.78662 22 (A)--V 0.04073 1.50717 23 (A)--V 0.08713 1.60806 24 (A)--V 0.09728 1.31335 25 (A)--V 0.12993 1.10607 26 (A)--V 0.13596 0.85638 27 (A)--V 0.14840 0.96470 28 (A)--V 0.16964 0.92222 29 (A)--V 0.17367 1.15299 30 (A)--V 0.18161 1.03715 31 (A)--V 0.18534 0.92808 32 (A)--V 0.22427 1.41815 33 (A)--V 0.38078 2.15908 34 (A)--V 0.40203 1.82818 35 (A)--V 0.40881 2.28112 36 (A)--V 0.41027 2.27520 37 (A)--V 0.45257 1.67181 38 (A)--V 0.51507 1.68005 39 (A)--V 0.57092 1.68454 40 (A)--V 0.58372 1.93876 41 (A)--V 0.59951 2.30099 42 (A)--V 0.61234 1.97657 43 (A)--V 0.63237 2.05139 44 (A)--V 0.66959 2.19009 45 (A)--V 0.79801 2.28333 46 (A)--V 0.83467 2.59450 47 (A)--V 0.84734 2.39748 48 (A)--V 0.87541 2.54629 49 (A)--V 0.87572 2.54133 50 (A)--V 0.89722 2.51563 51 (A)--V 0.90473 2.33358 52 (A)--V 0.91089 2.51895 53 (A)--V 0.91648 2.48129 54 (A)--V 0.93707 2.59937 55 (A)--V 0.96083 2.73504 56 (A)--V 0.97688 2.52823 57 (A)--V 1.00376 2.28186 58 (A)--V 1.03338 2.85254 59 (A)--V 1.15572 2.23398 60 (A)--V 1.30434 2.28383 61 (A)--V 1.50823 2.53030 62 (A)--V 1.53489 2.69027 63 (A)--V 1.56993 2.76668 64 (A)--V 1.70328 2.91171 65 (A)--V 1.71984 2.93895 66 (A)--V 1.92542 3.40533 67 (A)--V 1.98093 3.18547 68 (A)--V 1.98709 3.31965 69 (A)--V 2.13155 3.80634 70 (A)--V 2.22507 3.59075 71 (A)--V 2.22701 3.68704 72 (A)--V 2.24824 3.65324 73 (A)--V 2.26691 3.65020 74 (A)--V 2.31604 3.66469 75 (A)--V 2.31730 3.66773 76 (A)--V 2.60626 4.25239 77 (A)--V 3.92479 12.38108 78 (A)--V 4.14935 10.47286 79 (A)--V 4.20009 10.39593 80 (A)--V 4.37103 10.31452 Total kinetic energy from orbitals= 5.147599793582D+02 Exact polarizability: 62.422 -0.418 46.057 0.002 0.000 39.400 Approx polarizability: 78.091 -1.501 66.583 0.004 0.001 56.493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006227 -0.000005613 -0.000008166 2 16 0.000013607 0.000010869 -0.000001626 3 6 -0.000006999 -0.000007202 0.000003561 4 1 0.000001441 0.000006928 0.000003428 5 1 0.000000925 -0.000002471 0.000012968 6 1 -0.000012316 -0.000000683 0.000011713 7 1 -0.000003591 -0.000000429 0.000004628 8 1 0.000001496 0.000002444 0.000005992 9 6 -0.000000731 0.000001694 -0.000019764 10 1 0.000003400 -0.000003340 -0.000000940 11 1 0.000002182 -0.000001916 -0.000007035 12 1 0.000006812 -0.000000281 -0.000004758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019764 RMS 0.000006884 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000006( 13) -0.000008( 25) 2 S 0.000014( 2) 0.000011( 14) -0.000002( 26) 3 C -0.000007( 3) -0.000007( 15) 0.000004( 27) 4 H 0.000001( 4) 0.000007( 16) 0.000003( 28) 5 H 0.000001( 5) -0.000002( 17) 0.000013( 29) 6 H -0.000012( 6) -0.000001( 18) 0.000012( 30) 7 H -0.000004( 7) 0.000000( 19) 0.000005( 31) 8 H 0.000001( 8) 0.000002( 20) 0.000006( 32) 9 C -0.000001( 9) 0.000002( 21) -0.000020( 33) 10 H 0.000003( 10) -0.000003( 22) -0.000001( 34) 11 H 0.000002( 11) -0.000002( 23) -0.000007( 35) 12 H 0.000007( 12) 0.000000( 24) -0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000019764 RMS 0.000006884 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. 80 basis functions, 168 primitive gaussians, 80 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.9656702361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 167.9656702361 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= 6079345. SCF Done: E(RB+HF-LYP) = -517.328357281 A.U. after 9 cycles Convg = 0.6377D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5680874. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 49.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86448 -10.21174 -10.21115 -10.17809 -7.92561 Alpha occ. eigenvalues -- -5.89091 -5.88720 -5.87995 -0.80101 -0.73895 Alpha occ. eigenvalues -- -0.64557 -0.58056 -0.45538 -0.43855 -0.42687 Alpha occ. eigenvalues -- -0.42285 -0.37564 -0.35416 -0.34400 -0.30493 Alpha occ. eigenvalues -- -0.21640 Alpha virt. eigenvalues -- 0.03971 0.08564 0.09693 0.12769 0.13579 Alpha virt. eigenvalues -- 0.14996 0.16746 0.17408 0.18675 0.19049 Alpha virt. eigenvalues -- 0.22656 0.37922 0.40071 0.40747 0.40960 Alpha virt. eigenvalues -- 0.45326 0.51436 0.57105 0.58126 0.60211 Alpha virt. eigenvalues -- 0.61504 0.63374 0.67224 0.79676 0.83283 Alpha virt. eigenvalues -- 0.84646 0.87189 0.88087 0.90107 0.90325 Alpha virt. eigenvalues -- 0.90839 0.91727 0.93513 0.96466 0.97815 Alpha virt. eigenvalues -- 1.00548 1.03153 1.15752 1.30148 1.51173 Alpha virt. eigenvalues -- 1.53769 1.57287 1.69906 1.71604 1.92874 Alpha virt. eigenvalues -- 1.98472 1.99020 2.12895 2.22097 2.22625 Alpha virt. eigenvalues -- 2.24555 2.27011 2.32069 2.32079 2.60986 Alpha virt. eigenvalues -- 3.92348 4.15269 4.19596 4.37448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155146 0.265388 -0.019276 0.366028 0.366017 0.002498 2 S 0.265388 15.660691 0.251973 -0.051902 -0.051878 -0.030861 3 C -0.019276 0.251973 5.251290 -0.002888 -0.002898 0.369567 4 H 0.366028 -0.051902 -0.002888 0.597543 -0.044155 -0.000032 5 H 0.366017 -0.051878 -0.002898 -0.044155 0.597539 -0.000031 6 H 0.002498 -0.030861 0.369567 -0.000032 -0.000031 0.538879 7 H -0.004088 -0.044209 0.366142 -0.001300 0.006720 -0.026927 8 H -0.004081 -0.044215 0.366141 0.006709 -0.001302 -0.026932 9 C 0.363127 -0.044554 0.002122 -0.031898 -0.031883 -0.000056 10 H -0.027809 0.004281 -0.000089 -0.003368 -0.003375 0.000001 11 H -0.037204 0.000831 0.000015 -0.004624 0.005092 0.000000 12 H -0.037207 0.000837 0.000015 0.005092 -0.004623 0.000000 7 8 9 10 11 12 1 C -0.004088 -0.004081 0.363127 -0.027809 -0.037204 -0.037207 2 S -0.044209 -0.044215 -0.044554 0.004281 0.000831 0.000837 3 C 0.366142 0.366141 0.002122 -0.000089 0.000015 0.000015 4 H -0.001300 0.006709 -0.031898 -0.003368 -0.004624 0.005092 5 H 0.006720 -0.001302 -0.031883 -0.003375 0.005092 -0.004623 6 H -0.026927 -0.026932 -0.000056 0.000001 0.000000 0.000000 7 H 0.571173 -0.039479 0.000041 -0.000001 0.000009 -0.000011 8 H -0.039479 0.571193 0.000040 -0.000001 -0.000011 0.000009 9 C 0.000041 0.000040 5.060800 0.373130 0.381907 0.381906 10 H -0.000001 -0.000001 0.373130 0.554190 -0.028797 -0.028797 11 H 0.000009 -0.000011 0.381907 -0.028797 0.545857 -0.029949 12 H -0.000011 0.000009 0.381906 -0.028797 -0.029949 0.545848 Mulliken atomic charges: 1 1 C -0.388538 2 S 0.083618 3 C -0.582113 4 H 0.164794 5 H 0.164775 6 H 0.173895 7 H 0.171931 8 H 0.171929 9 C -0.454681 10 H 0.160635 11 H 0.166874 12 H 0.166880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058968 2 S 0.083618 3 C -0.064359 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.039709 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.201293 2 S -0.133984 3 C 0.105806 4 H -0.068522 5 H -0.068506 6 H -0.001181 7 H -0.038346 8 H -0.038357 9 C 0.067822 10 H -0.021056 11 H -0.002485 12 H -0.002485 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064265 2 S -0.133984 3 C 0.027923 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.041797 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.4249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3340 Y= 1.7148 Z= 0.0001 Tot= 1.7470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9619 YY= -34.5879 ZZ= -34.8887 XY= 0.5009 XZ= 0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1843 YY= -1.4417 ZZ= -1.7426 XY= 0.5009 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7261 YYY= 1.8005 ZZZ= 0.0001 XYY= -0.6710 XXY= -0.5521 XXZ= 0.0013 XZZ= -0.8454 YZZ= 2.5722 YYZ= 0.0004 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.9643 YYYY= -122.6220 ZZZZ= -60.8337 XXXY= -8.3736 XXXZ= 0.0039 YYYX= -0.1891 YYYZ= 0.0027 ZZZX= -0.0004 ZZZY= -0.0027 XXYY= -101.7980 XXZZ= -94.2815 YYZZ= -29.5619 XXYZ= -0.0010 YYXZ= 0.0020 ZZXY= 3.2491 N-N= 1.679656702361D+02 E-N=-1.557119779654D+03 KE= 5.147602582619D+02 Exact polarizability: 62.442 -0.412 46.053 0.002 0.000 39.391 Approx polarizability: 78.125 -1.461 66.580 0.004 0.001 56.482 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553867 0.000376245 -0.000005838 2 16 0.000349799 -0.000054502 0.000010865 3 6 -0.000269163 -0.000227745 -0.000007217 4 1 0.000114364 -0.000108978 -0.000037125 5 1 0.000120817 -0.000115794 0.000041769 6 1 0.000198009 -0.000092698 -0.000000619 7 1 0.000019235 0.000203336 0.000020584 8 1 0.000023805 0.000206151 -0.000018703 9 6 -0.000052505 -0.000259194 0.000001791 10 1 0.000241535 -0.000159320 -0.000003362 11 1 -0.000098433 0.000115473 0.000052707 12 1 -0.000093597 0.000117027 -0.000054853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553867 RMS 0.000174209 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. 80 basis functions, 168 primitive gaussians, 80 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.9656702361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 167.9656702361 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= 6079345. SCF Done: E(RB+HF-LYP) = -517.328306568 A.U. after 9 cycles Convg = 0.6333D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5680874. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 49.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86184 -10.21422 -10.20268 -10.18942 -7.92299 Alpha occ. eigenvalues -- -5.88826 -5.88460 -5.87733 -0.80173 -0.73890 Alpha occ. eigenvalues -- -0.64656 -0.58161 -0.46017 -0.44046 -0.42280 Alpha occ. eigenvalues -- -0.41579 -0.38222 -0.36197 -0.34476 -0.30325 Alpha occ. eigenvalues -- -0.21367 Alpha virt. eigenvalues -- 0.04150 0.08846 0.09689 0.12991 0.13514 Alpha virt. eigenvalues -- 0.14868 0.17121 0.17254 0.17959 0.18040 Alpha virt. eigenvalues -- 0.22220 0.38220 0.40328 0.41014 0.41108 Alpha virt. eigenvalues -- 0.45181 0.51518 0.57114 0.58496 0.59775 Alpha virt. eigenvalues -- 0.60984 0.63131 0.66705 0.79921 0.83623 Alpha virt. eigenvalues -- 0.84765 0.87052 0.87886 0.89278 0.90582 Alpha virt. eigenvalues -- 0.91405 0.91678 0.93862 0.95631 0.97676 Alpha virt. eigenvalues -- 1.00209 1.03539 1.15389 1.30724 1.50471 Alpha virt. eigenvalues -- 1.53206 1.56696 1.70750 1.72364 1.92207 Alpha virt. eigenvalues -- 1.97712 1.98395 2.13403 2.22733 2.22906 Alpha virt. eigenvalues -- 2.25136 2.26360 2.31151 2.31401 2.60266 Alpha virt. eigenvalues -- 3.92607 4.14592 4.20426 4.36760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153001 0.265868 -0.019445 0.365519 0.365510 0.002419 2 S 0.265868 15.656786 0.253902 -0.051497 -0.051472 -0.030119 3 C -0.019445 0.253902 5.245914 -0.002642 -0.002652 0.372170 4 H 0.365519 -0.051497 -0.002642 0.599772 -0.045020 -0.000029 5 H 0.365510 -0.051472 -0.002652 -0.045020 0.599757 -0.000029 6 H 0.002419 -0.030119 0.372170 -0.000029 -0.000029 0.514469 7 H -0.004299 -0.044015 0.367292 -0.001299 0.006657 -0.025101 8 H -0.004292 -0.044019 0.367293 0.006645 -0.001300 -0.025105 9 C 0.363737 -0.045512 0.002152 -0.032569 -0.032551 -0.000056 10 H -0.028489 0.004307 -0.000092 -0.003347 -0.003354 0.000001 11 H -0.036422 0.001340 0.000012 -0.004830 0.005217 0.000000 12 H -0.036423 0.001347 0.000012 0.005217 -0.004829 0.000000 7 8 9 10 11 12 1 C -0.004299 -0.004292 0.363737 -0.028489 -0.036422 -0.036423 2 S -0.044015 -0.044019 -0.045512 0.004307 0.001340 0.001347 3 C 0.367292 0.367293 0.002152 -0.000092 0.000012 0.000012 4 H -0.001299 0.006645 -0.032569 -0.003347 -0.004830 0.005217 5 H 0.006657 -0.001300 -0.032551 -0.003354 0.005217 -0.004829 6 H -0.025101 -0.025105 -0.000056 0.000001 0.000000 0.000000 7 H 0.562399 -0.037941 0.000042 -0.000001 0.000009 -0.000012 8 H -0.037941 0.562407 0.000042 -0.000001 -0.000012 0.000009 9 C 0.000042 0.000042 5.066783 0.369344 0.380513 0.380512 10 H -0.000001 -0.000001 0.369344 0.578761 -0.030588 -0.030586 11 H 0.000009 -0.000012 0.380513 -0.030588 0.553543 -0.030697 12 H -0.000012 0.000009 0.380512 -0.030586 -0.030697 0.553522 Mulliken atomic charges: 1 1 C -0.386685 2 S 0.083084 3 C -0.583916 4 H 0.164080 5 H 0.164067 6 H 0.191380 7 H 0.176268 8 H 0.176275 9 C -0.452438 10 H 0.144045 11 H 0.161913 12 H 0.161926 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058537 2 S 0.083084 3 C -0.039993 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.015446 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.191610 2 S -0.132761 3 C 0.104936 4 H -0.068846 5 H -0.068823 6 H 0.016459 7 H -0.032400 8 H -0.032402 9 C 0.077060 10 H -0.038803 11 H -0.008018 12 H -0.008011 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053940 2 S -0.132761 3 C 0.056593 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.022228 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.4487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2657 Y= 1.7107 Z= 0.0002 Tot= 1.7313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9834 YY= -34.5936 ZZ= -34.8935 XY= 0.5822 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1734 YY= -1.4367 ZZ= -1.7367 XY= 0.5822 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0625 YYY= 1.7894 ZZZ= 0.0001 XYY= 0.0446 XXY= -0.7174 XXZ= 0.0014 XZZ= -0.4407 YZZ= 2.6348 YYZ= 0.0005 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.4892 YYYY= -122.6113 ZZZZ= -60.8531 XXXY= -7.2395 XXXZ= 0.0054 YYYX= 0.0640 YYYZ= 0.0027 ZZZX= -0.0003 ZZZY= -0.0027 XXYY= -101.8912 XXZZ= -94.3480 YYZZ= -29.5446 XXYZ= -0.0012 YYXZ= 0.0019 ZZXY= 3.2995 N-N= 1.679656702361D+02 E-N=-1.557116756957D+03 KE= 5.147596945799D+02 Exact polarizability: 62.422 -0.423 46.063 0.002 0.000 39.407 Approx polarizability: 78.094 -1.541 66.594 0.004 0.001 56.506 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519286 -0.000358435 -0.000005435 2 16 -0.000334988 0.000058060 0.000010968 3 6 0.000268879 0.000229396 -0.000007234 4 1 -0.000107150 0.000105200 0.000045874 5 1 -0.000100666 0.000097964 -0.000041602 6 1 -0.000166069 0.000047073 -0.000000837 7 1 -0.000013477 -0.000213470 -0.000015347 8 1 -0.000008968 -0.000210952 0.000017467 9 6 0.000029960 0.000269699 0.000001626 10 1 -0.000267695 0.000179713 -0.000003299 11 1 0.000087990 -0.000103053 -0.000061611 12 1 0.000092898 -0.000101195 0.000059430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519286 RMS 0.000168967 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. 80 basis functions, 168 primitive gaussians, 80 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.9656702361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 167.9656702361 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= 6079345. SCF Done: E(RB+HF-LYP) = -517.327029318 A.U. after 9 cycles Convg = 0.3284D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5680874. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 49.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86282 -10.21395 -10.20823 -10.18376 -7.92391 Alpha occ. eigenvalues -- -5.88922 -5.88552 -5.87819 -0.80172 -0.73955 Alpha occ. eigenvalues -- -0.64658 -0.58197 -0.45856 -0.43950 -0.42599 Alpha occ. eigenvalues -- -0.42074 -0.37943 -0.35860 -0.34497 -0.30375 Alpha occ. eigenvalues -- -0.21453 Alpha virt. eigenvalues -- 0.04120 0.08614 0.09579 0.13008 0.13389 Alpha virt. eigenvalues -- 0.14903 0.16703 0.17192 0.17953 0.18581 Alpha virt. eigenvalues -- 0.22410 0.38322 0.40242 0.41027 0.41111 Alpha virt. eigenvalues -- 0.45199 0.51440 0.57055 0.58279 0.59875 Alpha virt. eigenvalues -- 0.61197 0.63080 0.66938 0.79707 0.83290 Alpha virt. eigenvalues -- 0.84661 0.87439 0.87672 0.89687 0.90423 Alpha virt. eigenvalues -- 0.90883 0.91593 0.93613 0.96020 0.97639 Alpha virt. eigenvalues -- 1.00370 1.03303 1.15586 1.30334 1.50751 Alpha virt. eigenvalues -- 1.53424 1.56931 1.70238 1.71897 1.92475 Alpha virt. eigenvalues -- 1.98029 1.98636 2.13066 2.22387 2.22598 Alpha virt. eigenvalues -- 2.24732 2.26615 2.31572 2.31667 2.60559 Alpha virt. eigenvalues -- 3.92505 4.14886 4.19914 4.37033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157873 0.266274 -0.018554 0.363799 0.363786 0.002460 2 S 0.266274 15.642265 0.252800 -0.051743 -0.051718 -0.030128 3 C -0.018554 0.252800 5.251477 -0.002933 -0.002944 0.372280 4 H 0.363799 -0.051743 -0.002933 0.608315 -0.046191 -0.000033 5 H 0.363786 -0.051718 -0.002944 -0.046191 0.608315 -0.000033 6 H 0.002460 -0.030128 0.372280 -0.000033 -0.000033 0.520190 7 H -0.004399 -0.044068 0.365050 -0.001346 0.006908 -0.026073 8 H -0.004391 -0.044073 0.365050 0.006897 -0.001348 -0.026078 9 C 0.363249 -0.044846 0.002142 -0.032478 -0.032462 -0.000055 10 H -0.028693 0.004311 -0.000092 -0.003408 -0.003415 0.000001 11 H -0.036585 0.001098 0.000014 -0.004757 0.005170 0.000000 12 H -0.036587 0.001105 0.000014 0.005170 -0.004755 0.000000 7 8 9 10 11 12 1 C -0.004399 -0.004391 0.363249 -0.028693 -0.036585 -0.036587 2 S -0.044068 -0.044073 -0.044846 0.004311 0.001098 0.001105 3 C 0.365050 0.365050 0.002142 -0.000092 0.000014 0.000014 4 H -0.001346 0.006897 -0.032478 -0.003408 -0.004757 0.005170 5 H 0.006908 -0.001348 -0.032462 -0.003415 0.005170 -0.004755 6 H -0.026073 -0.026078 -0.000055 0.000001 0.000000 0.000000 7 H 0.575195 -0.040062 0.000040 -0.000001 0.000009 -0.000011 8 H -0.040062 0.575208 0.000040 -0.000001 -0.000011 0.000009 9 C 0.000040 0.000040 5.063537 0.369737 0.382284 0.382281 10 H -0.000001 -0.000001 0.369737 0.575070 -0.029793 -0.029793 11 H 0.000009 -0.000011 0.382284 -0.029793 0.542534 -0.029373 12 H -0.000011 0.000009 0.382281 -0.029793 -0.029373 0.542528 Mulliken atomic charges: 1 1 C -0.388233 2 S 0.098724 3 C -0.584303 4 H 0.158708 5 H 0.158686 6 H 0.187468 7 H 0.168758 8 H 0.168762 9 C -0.453469 10 H 0.146076 11 H 0.169410 12 H 0.169413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.070839 2 S 0.098724 3 C -0.059316 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.031430 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.198203 2 S -0.119600 3 C 0.105402 4 H -0.074470 5 H -0.074455 6 H 0.011514 7 H -0.040538 8 H -0.040544 9 C 0.071739 10 H -0.034958 11 H -0.001145 12 H -0.001147 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049278 2 S -0.119600 3 C 0.035833 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.034489 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.4910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0321 Y= 1.4915 Z= 0.0001 Tot= 1.4918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9973 YY= -34.6256 ZZ= -34.9045 XY= 0.5525 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1785 YY= -1.4498 ZZ= -1.7287 XY= 0.5525 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5324 YYY= 1.1814 ZZZ= 0.0002 XYY= -0.3172 XXY= -1.3458 XXZ= 0.0014 XZZ= -0.7273 YZZ= 2.3749 YYZ= 0.0003 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.9795 YYYY= -122.7272 ZZZZ= -60.8828 XXXY= -7.5294 XXXZ= 0.0050 YYYX= -0.0994 YYYZ= 0.0027 ZZZX= -0.0005 ZZZY= -0.0027 XXYY= -102.1180 XXZZ= -94.3092 YYZZ= -29.6541 XXYZ= -0.0011 YYXZ= 0.0019 ZZXY= 3.2780 N-N= 1.679656702361D+02 E-N=-1.557103101291D+03 KE= 5.147612252734D+02 Exact polarizability: 62.428 -0.422 46.080 0.002 0.000 39.446 Approx polarizability: 78.124 -1.507 66.644 0.004 0.002 56.560 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405766 -0.000289697 -0.000005569 2 16 -0.000015873 0.000013734 0.000011032 3 6 -0.000344790 -0.000148422 -0.000007346 4 1 -0.000037054 0.000183822 -0.000186507 5 1 -0.000030405 0.000177087 0.000190902 6 1 -0.000106163 -0.000066817 -0.000000781 7 1 0.000102631 0.000097406 0.000172259 8 1 0.000107327 0.000100022 -0.000170198 9 6 0.000041266 -0.000147855 0.000001638 10 1 -0.000157011 0.000070163 -0.000003379 11 1 0.000014760 0.000004575 0.000165074 12 1 0.000019545 0.000005982 -0.000167126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405766 RMS 0.000144694 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. 80 basis functions, 168 primitive gaussians, 80 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.9656702361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 167.9656702361 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= 6079345. SCF Done: E(RB+HF-LYP) = -517.329576081 A.U. after 9 cycles Convg = 0.3309D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5680874. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 49.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86350 -10.21143 -10.20619 -10.18373 -7.92470 Alpha occ. eigenvalues -- -5.88995 -5.88630 -5.87910 -0.80073 -0.73836 Alpha occ. eigenvalues -- -0.64551 -0.58042 -0.45665 -0.43806 -0.42460 Alpha occ. eigenvalues -- -0.41810 -0.37861 -0.35768 -0.34407 -0.30454 Alpha occ. eigenvalues -- -0.21555 Alpha virt. eigenvalues -- 0.04020 0.08777 0.09900 0.12972 0.13787 Alpha virt. eigenvalues -- 0.14771 0.17215 0.17540 0.18384 0.18508 Alpha virt. eigenvalues -- 0.22444 0.37826 0.40173 0.40734 0.40940 Alpha virt. eigenvalues -- 0.45313 0.51574 0.57128 0.58462 0.60026 Alpha virt. eigenvalues -- 0.61270 0.63396 0.66980 0.79894 0.83639 Alpha virt. eigenvalues -- 0.84803 0.87471 0.87640 0.89750 0.90507 Alpha virt. eigenvalues -- 0.91313 0.91693 0.93807 0.96147 0.97745 Alpha virt. eigenvalues -- 1.00381 1.03376 1.15557 1.30534 1.50893 Alpha virt. eigenvalues -- 1.53552 1.57053 1.70417 1.72069 1.92608 Alpha virt. eigenvalues -- 1.98155 1.98780 2.13242 2.22626 2.22803 Alpha virt. eigenvalues -- 2.24914 2.26763 2.31635 2.31794 2.60691 Alpha virt. eigenvalues -- 3.92451 4.14981 4.20103 4.37172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149999 0.265048 -0.020130 0.367675 0.367668 0.002458 2 S 0.265048 15.675085 0.253169 -0.051642 -0.051619 -0.030859 3 C -0.020130 0.253169 5.245528 -0.002605 -0.002614 0.369607 4 H 0.367675 -0.051642 -0.002605 0.589115 -0.042996 -0.000028 5 H 0.367668 -0.051619 -0.002614 -0.042996 0.589096 -0.000027 6 H 0.002458 -0.030859 0.369607 -0.000028 -0.000027 0.532917 7 H -0.003998 -0.044143 0.368337 -0.001254 0.006473 -0.025937 8 H -0.003991 -0.044147 0.368336 0.006462 -0.001256 -0.025942 9 C 0.363930 -0.045218 0.002132 -0.031988 -0.031972 -0.000057 10 H -0.027622 0.004278 -0.000088 -0.003311 -0.003317 0.000001 11 H -0.037047 0.001057 0.000013 -0.004689 0.005134 0.000000 12 H -0.037049 0.001064 0.000013 0.005134 -0.004688 0.000000 7 8 9 10 11 12 1 C -0.003998 -0.003991 0.363930 -0.027622 -0.037047 -0.037049 2 S -0.044143 -0.044147 -0.045218 0.004278 0.001057 0.001064 3 C 0.368337 0.368336 0.002132 -0.000088 0.000013 0.000013 4 H -0.001254 0.006462 -0.031988 -0.003311 -0.004689 0.005134 5 H 0.006473 -0.001256 -0.031972 -0.003317 0.005134 -0.004688 6 H -0.025937 -0.025942 -0.000057 0.000001 0.000000 0.000000 7 H 0.558426 -0.037360 0.000042 -0.000001 0.000009 -0.000011 8 H -0.037360 0.558441 0.000042 -0.000001 -0.000011 0.000009 9 C 0.000042 0.000042 5.063587 0.372869 0.380120 0.380121 10 H -0.000001 -0.000001 0.372869 0.557704 -0.029574 -0.029573 11 H 0.000009 -0.000011 0.380120 -0.029574 0.556897 -0.031270 12 H -0.000011 0.000009 0.380121 -0.029573 -0.031270 0.556872 Mulliken atomic charges: 1 1 C -0.386941 2 S 0.067927 3 C -0.581699 4 H 0.170127 5 H 0.170118 6 H 0.177867 7 H 0.179416 8 H 0.179418 9 C -0.453607 10 H 0.158636 11 H 0.159361 12 H 0.159377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046695 2 S 0.067927 3 C -0.044998 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.023766 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194779 2 S -0.147215 3 C 0.105378 4 H -0.062950 5 H -0.062927 6 H 0.003849 7 H -0.030229 8 H -0.030235 9 C 0.073183 10 H -0.024846 11 H -0.009398 12 H -0.009389 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068902 2 S -0.147215 3 C 0.048762 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.029550 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.3816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0361 Y= 1.9339 Z= 0.0001 Tot= 1.9343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9451 YY= -34.5569 ZZ= -34.8783 XY= 0.5299 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1816 YY= -1.4302 ZZ= -1.7515 XY= 0.5299 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2578 YYY= 2.4086 ZZZ= 0.0000 XYY= -0.3098 XXY= 0.0765 XXZ= 0.0014 XZZ= -0.5588 YZZ= 2.8315 YYZ= 0.0005 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.4223 YYYY= -122.5129 ZZZZ= -60.8067 XXXY= -8.0930 XXXZ= 0.0043 YYYX= -0.0263 YYYZ= 0.0028 ZZZX= -0.0002 ZZZY= -0.0027 XXYY= -101.5688 XXZZ= -94.3201 YYZZ= -29.4546 XXYZ= -0.0011 YYXZ= 0.0019 ZZXY= 3.2700 N-N= 1.679656702361D+02 E-N=-1.557133263534D+03 KE= 5.147586423905D+02 Exact polarizability: 62.417 -0.413 46.034 0.002 0.000 39.352 Approx polarizability: 78.065 -1.495 66.529 0.004 0.001 56.429 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430383 0.000287888 -0.000005701 2 16 0.000033738 -0.000031090 0.000010801 3 6 0.000338502 0.000133205 -0.000007111 4 1 0.000044465 -0.000170560 0.000192836 5 1 0.000050746 -0.000177854 -0.000188311 6 1 0.000107490 0.000023726 -0.000000680 7 1 -0.000099660 -0.000095271 -0.000167333 8 1 -0.000095288 -0.000092559 0.000169278 9 6 -0.000064413 0.000175504 0.000001777 10 1 0.000156863 -0.000050690 -0.000003279 11 1 -0.000023505 -0.000002158 -0.000172560 12 1 -0.000018555 -0.000000143 0.000170285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430383 RMS 0.000146051 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. 80 basis functions, 168 primitive gaussians, 80 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.9656702361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 167.9656702361 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= 6079345. SCF Done: E(RB+HF-LYP) = -517.328290703 A.U. after 8 cycles Convg = 0.6267D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5680874. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 49.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86315 -10.21269 -10.20721 -10.18375 -7.92430 Alpha occ. eigenvalues -- -5.88958 -5.88590 -5.87864 -0.80122 -0.73895 Alpha occ. eigenvalues -- -0.64605 -0.58120 -0.45760 -0.43878 -0.42530 Alpha occ. eigenvalues -- -0.41941 -0.37902 -0.35815 -0.34452 -0.30415 Alpha occ. eigenvalues -- -0.21504 Alpha virt. eigenvalues -- 0.04071 0.08706 0.09720 0.12986 0.13610 Alpha virt. eigenvalues -- 0.14828 0.16910 0.17396 0.18176 0.18556 Alpha virt. eigenvalues -- 0.22427 0.38067 0.40184 0.40910 0.41027 Alpha virt. eigenvalues -- 0.45256 0.51507 0.57092 0.58372 0.59951 Alpha virt. eigenvalues -- 0.61233 0.63236 0.66958 0.79800 0.83463 Alpha virt. eigenvalues -- 0.84734 0.87531 0.87576 0.89724 0.90474 Alpha virt. eigenvalues -- 0.91078 0.91655 0.93710 0.96084 0.97689 Alpha virt. eigenvalues -- 1.00376 1.03339 1.15572 1.30434 1.50822 Alpha virt. eigenvalues -- 1.53488 1.56992 1.70328 1.71983 1.92542 Alpha virt. eigenvalues -- 1.98092 1.98708 2.13154 2.22506 2.22701 Alpha virt. eigenvalues -- 2.24823 2.26690 2.31603 2.31730 2.60625 Alpha virt. eigenvalues -- 3.92479 4.14934 4.20009 4.37102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153876 0.265686 -0.019347 0.367323 0.364133 0.002459 2 S 0.265686 15.658652 0.252993 -0.050367 -0.053005 -0.030491 3 C -0.019347 0.252993 5.248500 -0.002803 -0.002740 0.370975 4 H 0.367323 -0.050367 -0.002803 0.588485 -0.044572 -0.000029 5 H 0.364133 -0.053005 -0.002740 -0.044572 0.608918 -0.000032 6 H 0.002459 -0.030491 0.370975 -0.000029 -0.000032 0.526522 7 H -0.004189 -0.045374 0.365168 -0.001302 0.006832 -0.026658 8 H -0.004195 -0.042857 0.368179 0.006533 -0.001298 -0.025365 9 C 0.363627 -0.045032 0.002137 -0.031717 -0.032739 -0.000056 10 H -0.028156 0.004294 -0.000090 -0.003375 -0.003349 0.000001 11 H -0.036181 0.000995 0.000016 -0.004630 0.005140 0.000000 12 H -0.037463 0.001171 0.000011 0.005164 -0.004816 0.000000 7 8 9 10 11 12 1 C -0.004189 -0.004195 0.363627 -0.028156 -0.036181 -0.037463 2 S -0.045374 -0.042857 -0.045032 0.004294 0.000995 0.001171 3 C 0.365168 0.368179 0.002137 -0.000090 0.000016 0.000011 4 H -0.001302 0.006533 -0.031717 -0.003375 -0.004630 0.005164 5 H 0.006832 -0.001298 -0.032739 -0.003349 0.005140 -0.004816 6 H -0.026658 -0.025365 -0.000056 0.000001 0.000000 0.000000 7 H 0.577151 -0.038695 0.000042 -0.000001 0.000009 -0.000012 8 H -0.038695 0.556528 0.000040 -0.000001 -0.000011 0.000009 9 C 0.000042 0.000040 5.063547 0.371359 0.382678 0.379654 10 H -0.000001 -0.000001 0.371359 0.566320 -0.028924 -0.030453 11 H 0.000009 -0.000011 0.382678 -0.028924 0.539590 -0.030312 12 H -0.000012 0.000009 0.379654 -0.030453 -0.030312 0.559923 Mulliken atomic charges: 1 1 C -0.387574 2 S 0.083336 3 C -0.582998 4 H 0.171289 5 H 0.157528 6 H 0.182673 7 H 0.167027 8 H 0.181133 9 C -0.453541 10 H 0.152376 11 H 0.171630 12 H 0.157121 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058756 2 S 0.083336 3 C -0.052165 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.027586 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.196459 2 S -0.133367 3 C 0.105371 4 H -0.062944 5 H -0.074436 6 H 0.007683 7 H -0.041522 8 H -0.029255 9 C 0.072464 10 H -0.029886 11 H 0.000359 12 H -0.010925 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059078 2 S -0.133367 3 C 0.042277 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.032012 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.4361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0341 Y= 1.7126 Z= -0.1891 Tot= 1.7234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9709 YY= -34.5909 ZZ= -34.8918 XY= 0.5407 XZ= 0.0274 YZ= -0.0462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1803 YY= -1.4397 ZZ= -1.7406 XY= 0.5407 XZ= 0.0274 YZ= -0.0462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3947 YYY= 1.7943 ZZZ= -0.4059 XYY= -0.3135 XXY= -0.6343 XXZ= -0.5934 XZZ= -0.6428 YZZ= 2.6033 YYZ= -0.2548 XYZ= -0.1067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.6938 YYYY= -122.6175 ZZZZ= -60.8465 XXXY= -7.8155 XXXZ= 0.2726 YYYX= -0.0645 YYYZ= -0.1836 ZZZX= 0.0599 ZZZY= -0.1135 XXYY= -101.8422 XXZZ= -94.3161 YYZZ= -29.5545 XXYZ= -0.0772 YYXZ= -0.0042 ZZXY= 3.2731 N-N= 1.679656702361D+02 E-N=-1.557118218251D+03 KE= 5.147599360513D+02 Exact polarizability: 62.421 -0.417 46.057 -0.006 0.047 39.399 Approx polarizability: 78.092 -1.501 66.584 -0.003 0.076 56.495 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009496 -0.000006740 -0.000293994 2 16 0.000008779 0.000011943 0.000402242 3 6 -0.000004446 -0.000014677 -0.000194564 4 1 -0.000036850 -0.000187714 0.000100712 5 1 0.000050247 0.000184465 0.000106308 6 1 0.000000335 -0.000016642 -0.000180976 7 1 -0.000003433 0.000181707 0.000095740 8 1 0.000010988 -0.000184260 0.000081941 9 6 -0.000013981 0.000020116 -0.000206139 10 1 0.000001309 0.000002714 -0.000148820 11 1 -0.000012928 0.000163792 0.000109329 12 1 0.000009475 -0.000154705 0.000128223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402242 RMS 0.000133535 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. 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. 80 basis functions, 168 primitive gaussians, 80 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.9656702361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 167.9656702361 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= 6079345. SCF Done: E(RB+HF-LYP) = -517.328290920 A.U. after 8 cycles Convg = 0.6302D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5680874. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 49.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86315 -10.21269 -10.20721 -10.18375 -7.92430 Alpha occ. eigenvalues -- -5.88958 -5.88590 -5.87864 -0.80122 -0.73895 Alpha occ. eigenvalues -- -0.64604 -0.58120 -0.45760 -0.43878 -0.42530 Alpha occ. eigenvalues -- -0.41940 -0.37902 -0.35815 -0.34452 -0.30415 Alpha occ. eigenvalues -- -0.21504 Alpha virt. eigenvalues -- 0.04071 0.08706 0.09720 0.12986 0.13610 Alpha virt. eigenvalues -- 0.14829 0.16908 0.17397 0.18176 0.18556 Alpha virt. eigenvalues -- 0.22427 0.38066 0.40185 0.40909 0.41027 Alpha virt. eigenvalues -- 0.45256 0.51507 0.57092 0.58372 0.59951 Alpha virt. eigenvalues -- 0.61234 0.63236 0.66958 0.79800 0.83463 Alpha virt. eigenvalues -- 0.84734 0.87532 0.87575 0.89724 0.90474 Alpha virt. eigenvalues -- 0.91077 0.91656 0.93710 0.96084 0.97689 Alpha virt. eigenvalues -- 1.00376 1.03339 1.15572 1.30434 1.50822 Alpha virt. eigenvalues -- 1.53488 1.56992 1.70328 1.71983 1.92542 Alpha virt. eigenvalues -- 1.98092 1.98708 2.13154 2.22507 2.22701 Alpha virt. eigenvalues -- 2.24823 2.26690 2.31603 2.31730 2.60625 Alpha virt. eigenvalues -- 3.92479 4.14934 4.20009 4.37102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153879 0.265687 -0.019348 0.364142 0.367312 0.002459 2 S 0.265687 15.658656 0.252993 -0.053030 -0.050344 -0.030490 3 C -0.019348 0.252993 5.248498 -0.002729 -0.002813 0.370976 4 H 0.364142 -0.053030 -0.002729 0.608939 -0.044574 -0.000032 5 H 0.367312 -0.050344 -0.002813 -0.044574 0.588486 -0.000028 6 H 0.002459 -0.030490 0.370976 -0.000032 -0.000028 0.526513 7 H -0.004202 -0.042852 0.368180 -0.001297 0.006544 -0.025360 8 H -0.004182 -0.045379 0.365168 0.006821 -0.001304 -0.026662 9 C 0.363626 -0.045031 0.002137 -0.032756 -0.031701 -0.000056 10 H -0.028157 0.004294 -0.000090 -0.003343 -0.003382 0.000001 11 H -0.037460 0.001164 0.000011 -0.004818 0.005164 0.000000 12 H -0.036183 0.001001 0.000016 0.005140 -0.004628 0.000000 7 8 9 10 11 12 1 C -0.004202 -0.004182 0.363626 -0.028157 -0.037460 -0.036183 2 S -0.042852 -0.045379 -0.045031 0.004294 0.001164 0.001001 3 C 0.368180 0.365168 0.002137 -0.000090 0.000011 0.000016 4 H -0.001297 0.006821 -0.032756 -0.003343 -0.004818 0.005140 5 H 0.006544 -0.001304 -0.031701 -0.003382 0.005164 -0.004628 6 H -0.025360 -0.026662 -0.000056 0.000001 0.000000 0.000000 7 H 0.556514 -0.038695 0.000041 -0.000001 0.000009 -0.000011 8 H -0.038695 0.577165 0.000042 -0.000001 -0.000012 0.000009 9 C 0.000041 0.000042 5.063545 0.371359 0.379657 0.382678 10 H -0.000001 -0.000001 0.371359 0.566321 -0.030453 -0.028922 11 H 0.000009 -0.000012 0.379657 -0.030453 0.559930 -0.030311 12 H -0.000011 0.000009 0.382678 -0.028922 -0.030311 0.539567 Mulliken atomic charges: 1 1 C -0.387573 2 S 0.083332 3 C -0.582998 4 H 0.157537 5 H 0.171266 6 H 0.182679 7 H 0.181130 8 H 0.167030 9 C -0.453540 10 H 0.152374 11 H 0.157117 12 H 0.171645 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058770 2 S 0.083332 3 C -0.052159 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.027596 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.196464 2 S -0.133370 3 C 0.105370 4 H -0.074463 5 H -0.062932 6 H 0.007689 7 H -0.029248 8 H -0.041528 9 C 0.072461 10 H -0.029887 11 H -0.010923 12 H 0.000368 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059069 2 S -0.133370 3 C 0.042282 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.032019 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 499.4360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0341 Y= 1.7126 Z= 0.1894 Tot= 1.7234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9708 YY= -34.5909 ZZ= -34.8918 XY= 0.5407 XZ= -0.0253 YZ= 0.0462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1803 YY= -1.4397 ZZ= -1.7406 XY= 0.5407 XZ= -0.0253 YZ= 0.0462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3949 YYY= 1.7945 ZZZ= 0.4061 XYY= -0.3134 XXY= -0.6343 XXZ= 0.5962 XZZ= -0.6430 YZZ= 2.6031 YYZ= 0.2556 XYZ= 0.1043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.6932 YYYY= -122.6173 ZZZZ= -60.8464 XXXY= -7.8160 XXXZ= -0.2632 YYYX= -0.0646 YYYZ= 0.1890 ZZZX= -0.0605 ZZZY= 0.1081 XXYY= -101.8424 XXZZ= -94.3154 YYZZ= -29.5546 XXYZ= 0.0750 YYXZ= 0.0080 ZZXY= 3.2735 N-N= 1.679656702361D+02 E-N=-1.557118227837D+03 KE= 5.147599364088D+02 Exact polarizability: 62.421 -0.417 46.057 0.010 -0.046 39.399 Approx polarizability: 78.092 -1.501 66.584 0.011 -0.073 56.495 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009402 -0.000007004 0.000282760 2 16 0.000008829 0.000012160 -0.000380415 3 6 -0.000004323 -0.000014687 0.000180111 4 1 0.000043698 0.000191574 -0.000102241 5 1 -0.000030471 -0.000194666 -0.000095901 6 1 0.000000159 -0.000016531 0.000179520 7 1 0.000006544 -0.000187044 -0.000079884 8 1 0.000001187 0.000184250 -0.000093791 9 6 -0.000013929 0.000020207 0.000209518 10 1 0.000001321 0.000002791 0.000142167 11 1 0.000004530 -0.000156475 -0.000130049 12 1 -0.000008141 0.000165425 -0.000111795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380415 RMS 0.000130970 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 7.3993902254D-05 Isotropic polarizability= 49.29 Bohr**3. 1 2 3 1 0.624256D+02 2 -0.418431D+00 0.460564D+02 3 0.209861D-02 0.330710D-03 0.393984D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 7.4748955937D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 7.0465956091D-04 Max difference in off-diagonal hyperpolarizabilities= 5.5141664517D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.539223D+01 K= 2 block: 1 2 1 0.294399D+01 2 -0.240098D+01 0.121605D+02 K= 3 block: 1 2 3 1 0.651339D-02 2 -0.591882D-02 0.327942D-02 3 -0.411614D+01 0.247557D+02 -0.460344D-02 Full mass-weighted force constant matrix: Low frequencies --- -17.6582 -0.0052 -0.0048 0.0018 10.2586 14.9308 Low frequencies --- 76.0222 167.5599 195.4792 Diagonal vibrational polarizability: 1.3134935 1.0912384 3.5897501 Diagonal vibrational hyperpolarizability: -0.9152663 -2.5875721 0.0379005 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 -- 75.9480 167.5251 195.4785 Red. masses -- 2.2802 1.0378 2.8837 Frc consts -- 0.0077 0.0172 0.0649 IR Inten -- 0.5512 0.3331 0.6646 Raman Activ -- 0.4018 0.0243 0.9815 Depolar (P) -- 0.7500 0.7500 0.6516 Depolar (U) -- 0.8571 0.8571 0.7891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 0.03 -0.08 0.10 0.00 2 16 0.00 0.00 0.09 0.00 0.00 -0.02 -0.06 0.14 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 0.00 0.17 -0.18 0.00 4 1 0.13 0.17 0.32 -0.01 0.05 0.06 -0.18 0.11 -0.01 5 1 -0.13 -0.17 0.32 0.01 -0.05 0.06 -0.18 0.11 0.01 6 1 0.00 0.00 -0.26 0.00 0.00 0.59 -0.02 -0.43 0.00 7 1 0.13 0.06 -0.23 -0.32 0.37 -0.25 0.35 -0.19 0.00 8 1 -0.13 -0.06 -0.23 0.32 -0.37 -0.25 0.35 -0.19 0.00 9 6 0.00 0.00 -0.17 0.00 0.00 0.01 0.04 -0.17 0.00 10 1 0.00 0.00 -0.06 0.00 0.00 0.13 -0.13 -0.35 0.00 11 1 0.12 0.24 -0.36 -0.04 0.10 -0.05 0.18 -0.21 0.00 12 1 -0.12 -0.24 -0.36 0.04 -0.10 -0.05 0.18 -0.21 0.00 4 5 6 A A A Frequencies -- 250.9049 344.4345 673.7671 Red. masses -- 1.1156 3.2945 3.7328 Frc consts -- 0.0414 0.2303 0.9984 IR Inten -- 0.1473 1.1281 1.1083 Raman Activ -- 0.0269 4.2592 15.9682 Depolar (P) -- 0.7500 0.3269 0.2504 Depolar (U) -- 0.8571 0.4927 0.4005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.15 -0.13 0.00 -0.18 0.33 0.00 2 16 0.00 0.00 0.03 0.12 0.03 0.00 0.05 -0.17 0.00 3 6 0.00 0.00 0.01 0.19 -0.01 0.00 0.12 0.06 0.00 4 1 -0.02 -0.07 -0.14 -0.17 -0.12 0.01 -0.09 0.26 -0.02 5 1 0.02 0.07 -0.14 -0.17 -0.12 -0.01 -0.09 0.26 0.02 6 1 0.00 0.00 -0.08 0.09 -0.14 0.00 0.28 0.27 0.00 7 1 0.05 -0.05 0.04 0.28 -0.02 0.01 -0.06 0.07 0.00 8 1 -0.05 0.05 0.04 0.28 -0.02 -0.01 -0.06 0.07 0.00 9 6 0.00 0.00 0.01 -0.29 0.07 0.00 -0.07 0.02 0.00 10 1 0.00 0.00 0.60 -0.08 0.29 0.00 -0.46 -0.38 0.00 11 1 -0.26 0.40 -0.23 -0.47 0.11 -0.01 0.24 -0.07 0.01 12 1 0.26 -0.40 -0.23 -0.47 0.11 0.01 0.24 -0.07 -0.01 7 8 9 A A A Frequencies -- 723.4707 802.4944 982.1313 Red. masses -- 6.1981 1.1105 1.2290 Frc consts -- 1.9114 0.4214 0.6985 IR Inten -- 1.1351 3.9574 7.9699 Raman Activ -- 9.8877 0.3067 3.3238 Depolar (P) -- 0.5064 0.7500 0.7162 Depolar (U) -- 0.6723 0.8571 0.8346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.00 0.00 0.00 -0.09 -0.01 -0.02 0.00 2 16 0.25 0.07 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 3 6 -0.42 -0.28 0.00 0.00 0.00 0.01 -0.05 0.11 0.00 4 1 -0.06 0.12 -0.01 0.20 0.44 0.25 0.15 -0.06 0.00 5 1 -0.06 0.12 0.01 -0.20 -0.44 0.25 0.16 -0.06 0.00 6 1 -0.43 -0.30 0.00 0.00 0.00 -0.03 -0.47 -0.46 0.00 7 1 -0.27 -0.26 -0.01 0.04 0.03 -0.02 0.41 0.02 0.05 8 1 -0.27 -0.26 0.01 -0.04 -0.03 -0.02 0.41 0.02 -0.05 9 6 -0.05 0.01 0.00 0.00 0.00 -0.03 -0.01 0.05 0.00 10 1 -0.20 -0.13 0.00 0.00 0.00 0.17 -0.23 -0.18 0.00 11 1 0.06 -0.02 0.01 -0.33 -0.20 0.17 0.17 -0.03 0.02 12 1 0.06 -0.02 -0.01 0.33 0.20 0.17 0.17 -0.03 -0.02 10 11 12 A A A Frequencies -- 985.7485 1001.9279 1064.4317 Red. masses -- 1.1776 2.2594 1.2198 Frc consts -- 0.6742 1.3363 0.8143 IR Inten -- 4.1956 1.5674 0.3485 Raman Activ -- 8.0491 4.9491 7.2711 Depolar (P) -- 0.7500 0.7262 0.7500 Depolar (U) -- 0.8571 0.8414 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.23 0.03 0.00 0.00 0.00 0.11 2 16 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.12 0.02 -0.03 0.00 0.00 0.00 0.02 4 1 -0.11 0.05 0.00 0.45 0.01 0.01 0.43 -0.39 -0.11 5 1 0.11 -0.05 0.00 0.45 0.01 -0.01 -0.43 0.39 -0.11 6 1 0.00 0.00 -0.23 0.13 0.12 0.00 0.00 0.00 -0.03 7 1 0.47 0.43 -0.20 -0.11 0.00 -0.02 0.08 0.09 -0.04 8 1 -0.47 -0.43 -0.20 -0.11 0.00 0.02 -0.08 -0.09 -0.04 9 6 0.00 0.00 0.02 -0.23 -0.04 0.00 0.00 0.00 -0.07 10 1 0.00 0.00 -0.05 -0.51 -0.34 0.00 0.00 0.00 0.19 11 1 0.07 0.05 -0.03 -0.01 -0.15 0.04 -0.27 -0.17 0.09 12 1 -0.07 -0.05 -0.03 -0.01 -0.15 -0.04 0.27 0.17 0.09 13 14 15 A A A Frequencies -- 1102.6585 1282.7723 1321.3370 Red. masses -- 1.8129 1.2300 1.3030 Frc consts -- 1.2987 1.1925 1.3404 IR Inten -- 3.4817 0.0511 37.7110 Raman Activ -- 7.3138 8.6195 3.6592 Depolar (P) -- 0.4257 0.7500 0.7022 Depolar (U) -- 0.5972 0.8571 0.8250 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.16 0.00 0.00 0.00 -0.08 -0.14 0.04 0.00 2 16 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 3 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 4 1 -0.07 0.18 -0.01 0.59 0.04 0.04 0.63 -0.17 -0.02 5 1 -0.07 0.18 0.01 -0.59 -0.04 0.04 0.63 -0.16 0.02 6 1 -0.23 -0.20 0.00 0.00 0.00 -0.01 0.09 0.11 0.00 7 1 0.20 0.00 0.03 -0.01 0.01 -0.01 0.07 0.05 -0.04 8 1 0.20 0.00 -0.03 0.01 -0.01 -0.01 0.07 0.05 0.04 9 6 -0.03 -0.16 0.00 0.00 0.00 0.12 0.03 -0.06 0.00 10 1 0.39 0.29 0.00 0.00 0.00 -0.19 0.21 0.13 0.00 11 1 -0.47 0.02 -0.06 0.27 0.21 -0.08 -0.07 0.07 -0.07 12 1 -0.47 0.02 0.06 -0.27 -0.21 -0.08 -0.07 0.07 0.07 16 17 18 A A A Frequencies -- 1390.6978 1440.8202 1499.6069 Red. masses -- 1.1636 1.2276 1.0524 Frc consts -- 1.3259 1.5015 1.3944 IR Inten -- 4.4972 2.3144 7.6679 Raman Activ -- 5.6638 4.4805 22.5053 Depolar (P) -- 0.4307 0.7160 0.7500 Depolar (U) -- 0.6020 0.8345 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 4 1 -0.11 0.00 -0.01 0.04 -0.05 -0.02 0.01 0.00 0.00 5 1 -0.11 0.00 0.01 0.04 -0.05 0.02 -0.01 0.00 0.00 6 1 0.33 0.49 0.00 0.00 -0.01 0.00 0.00 0.00 0.73 7 1 0.50 0.16 -0.15 -0.03 0.00 0.00 0.45 -0.17 0.06 8 1 0.50 0.16 0.15 -0.03 0.00 0.00 -0.45 0.16 0.06 9 6 0.00 0.01 0.00 0.13 0.05 0.00 0.00 0.00 0.00 10 1 -0.05 -0.04 0.00 -0.37 -0.44 0.00 0.00 0.00 -0.02 11 1 0.00 -0.02 0.02 -0.53 -0.07 0.18 -0.01 0.01 0.00 12 1 0.00 -0.02 -0.02 -0.53 -0.07 -0.18 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1512.5421 1519.8489 1524.1598 Red. masses -- 1.0612 1.0745 1.0382 Frc consts -- 1.4304 1.4623 1.4210 IR Inten -- 14.0868 0.5378 7.2636 Raman Activ -- 2.5462 31.3222 19.1214 Depolar (P) -- 0.7429 0.7499 0.7500 Depolar (U) -- 0.8525 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.05 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 4 1 0.08 0.22 0.18 0.12 0.47 0.37 0.03 0.03 0.00 5 1 0.08 0.22 -0.18 0.12 0.47 -0.37 -0.03 -0.02 0.00 6 1 0.15 0.26 0.00 -0.06 -0.11 0.00 0.00 0.00 0.02 7 1 0.11 -0.48 0.35 -0.03 0.24 -0.18 0.01 0.00 0.00 8 1 0.11 -0.48 -0.35 -0.03 0.24 0.18 -0.01 0.00 0.00 9 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.05 10 1 0.02 0.02 0.00 0.05 0.05 0.00 0.00 0.00 0.70 11 1 -0.01 -0.06 0.05 -0.02 -0.12 0.09 0.45 -0.21 0.05 12 1 -0.01 -0.06 -0.05 -0.02 -0.12 -0.09 -0.45 0.21 0.05 22 23 24 A A A Frequencies -- 1535.4498 3049.5721 3053.6562 Red. masses -- 1.0526 1.0561 1.0318 Frc consts -- 1.4622 5.7867 5.6686 IR Inten -- 1.6754 36.8434 34.0937 Raman Activ -- 10.2541 105.9420 57.7641 Depolar (P) -- 0.7178 0.0806 0.0127 Depolar (U) -- 0.8357 0.1492 0.0251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 0.06 0.00 0.00 0.01 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 0.00 4 1 0.01 -0.13 -0.11 -0.08 -0.38 0.58 -0.02 -0.06 0.10 5 1 0.01 -0.13 0.11 -0.08 -0.38 -0.57 -0.02 -0.06 -0.10 6 1 -0.01 -0.01 0.00 -0.06 0.04 0.00 0.35 -0.27 0.00 7 1 -0.01 0.01 0.00 0.00 -0.06 -0.08 0.00 0.34 0.51 8 1 -0.01 0.01 0.00 0.00 -0.06 0.08 0.00 0.34 -0.51 9 6 -0.02 0.05 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 10 1 0.23 0.28 0.00 -0.08 0.08 0.00 0.06 -0.06 0.00 11 1 0.03 -0.51 0.38 0.00 0.00 0.00 0.01 0.05 0.08 12 1 0.03 -0.51 -0.38 0.00 0.00 0.00 0.01 0.05 -0.08 25 26 27 A A A Frequencies -- 3055.6908 3091.6708 3122.3203 Red. masses -- 1.0350 1.1085 1.1020 Frc consts -- 5.6941 6.2428 6.3299 IR Inten -- 16.9296 12.3348 26.2354 Raman Activ -- 164.9619 103.5233 87.5841 Depolar (P) -- 0.0105 0.7500 0.7015 Depolar (U) -- 0.0208 0.8571 0.8246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 -0.02 0.02 -0.08 -0.39 0.54 -0.01 -0.04 0.06 5 1 0.00 -0.02 -0.02 0.08 0.39 0.54 -0.01 -0.04 -0.05 6 1 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.06 -0.09 0.00 0.03 0.04 0.00 0.00 0.00 8 1 0.00 -0.06 0.09 0.00 -0.03 0.04 0.00 0.00 0.00 9 6 -0.05 -0.02 0.00 0.00 0.00 0.03 -0.04 0.09 0.00 10 1 0.43 -0.44 0.00 0.00 0.00 0.01 0.55 -0.54 0.00 11 1 0.06 0.31 0.44 -0.02 -0.12 -0.16 -0.06 -0.24 -0.37 12 1 0.06 0.31 -0.44 0.02 0.12 -0.16 -0.06 -0.24 0.37 28 29 30 A A A Frequencies -- 3128.9209 3132.7701 3152.4348 Red. masses -- 1.1072 1.1047 1.1030 Frc consts -- 6.3864 6.3879 6.4585 IR Inten -- 30.0726 18.9456 8.9155 Raman Activ -- 36.0014 50.4695 87.8325 Depolar (P) -- 0.7500 0.7500 0.6782 Depolar (U) -- 0.8571 0.8571 0.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.03 -0.06 0.07 0.00 4 1 0.00 0.01 -0.01 0.03 0.12 -0.17 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 -0.03 -0.12 -0.17 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.71 -0.54 0.00 7 1 -0.01 -0.39 -0.55 0.00 0.11 0.16 -0.01 -0.17 -0.27 8 1 0.01 0.39 -0.55 0.00 -0.11 0.16 -0.01 -0.17 0.27 9 6 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.02 -0.12 -0.16 -0.08 -0.38 -0.52 0.00 0.00 0.00 12 1 0.02 0.12 -0.16 0.08 0.37 -0.52 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 76.03467 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 113.80453 581.09001 660.75027 X 0.99979 0.02026 0.00000 Y -0.02026 0.99979 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76108 0.14905 0.13108 Rotational constants (GHZ): 15.85825 3.10579 2.73135 Zero-point vibrational energy 276248.8 (Joules/Mol) 66.02505 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.27 241.03 281.25 361.00 495.56 (Kelvin) 969.40 1040.91 1154.61 1413.07 1418.27 1441.55 1531.48 1586.48 1845.62 1901.11 2000.90 2073.02 2157.60 2176.21 2186.72 2192.92 2209.17 4387.65 4393.52 4396.45 4448.22 4492.32 4501.81 4507.35 4535.65 Zero-point correction= 0.105218 (Hartree/Particle) Thermal correction to Energy= 0.111398 Thermal correction to Enthalpy= 0.112342 Thermal correction to Gibbs Free Energy= 0.075698 Sum of electronic and zero-point Energies= -517.223003 Sum of electronic and thermal Energies= -517.216822 Sum of electronic and thermal Enthalpies= -517.215878 Sum of electronic and thermal Free Energies= -517.252522 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.903 19.919 77.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 25.283 Vibrational 68.126 13.957 12.939 Vibration 1 0.599 1.965 3.993 Vibration 2 0.624 1.882 2.463 Vibration 3 0.636 1.846 2.175 Vibration 4 0.663 1.761 1.724 Vibration 5 0.723 1.587 1.192 Q Log10(Q) Ln(Q) Total Bot 0.151801D-34 -34.818724 -80.173075 Total V=0 0.378368D+14 13.577915 31.264304 Vib (Bot) 0.778461D-47 -47.108763 -108.471936 Vib (Bot) 1 0.271330D+01 0.433497 0.998165 Vib (Bot) 2 0.120392D+01 0.080599 0.185587 Vib (Bot) 3 0.102178D+01 0.009358 0.021548 Vib (Bot) 4 0.777538D+00 -0.109279 -0.251623 Vib (Bot) 5 0.537583D+00 -0.269554 -0.620671 Vib (V=0) 0.194033D+02 1.287876 2.965443 Vib (V=0) 1 0.325898D+01 0.513082 1.181415 Vib (V=0) 2 0.180362D+01 0.256146 0.589798 Vib (V=0) 3 0.163756D+01 0.214197 0.493206 Vib (V=0) 4 0.142443D+01 0.153640 0.353769 Vib (V=0) 5 0.123416D+01 0.091373 0.210393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260599D+08 7.415973 17.075908 Rotational 0.748284D+05 4.874067 11.222953 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006227 -0.000005613 -0.000008166 2 16 0.000013607 0.000010869 -0.000001626 3 6 -0.000006999 -0.000007202 0.000003561 4 1 0.000001441 0.000006928 0.000003428 5 1 0.000000925 -0.000002471 0.000012968 6 1 -0.000012316 -0.000000683 0.000011713 7 1 -0.000003591 -0.000000429 0.000004628 8 1 0.000001496 0.000002444 0.000005992 9 6 -0.000000731 0.000001694 -0.000019764 10 1 0.000003400 -0.000003340 -0.000000940 11 1 0.000002182 -0.000001916 -0.000007035 12 1 0.000006812 -0.000000281 -0.000004758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019764 RMS 0.000006884 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000006( 13) -0.000008( 25) 2 S 0.000014( 2) 0.000011( 14) -0.000002( 26) 3 C -0.000007( 3) -0.000007( 15) 0.000004( 27) 4 H 0.000001( 4) 0.000007( 16) 0.000003( 28) 5 H 0.000001( 5) -0.000002( 17) 0.000013( 29) 6 H -0.000012( 6) -0.000001( 18) 0.000012( 30) 7 H -0.000004( 7) 0.000000( 19) 0.000005( 31) 8 H 0.000001( 8) 0.000002( 20) 0.000006( 32) 9 C -0.000001( 9) 0.000002( 21) -0.000020( 33) 10 H 0.000003( 10) -0.000003( 22) -0.000001( 34) 11 H 0.000002( 11) -0.000002( 23) -0.000007( 35) 12 H 0.000007( 12) 0.000000( 24) -0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000019764 RMS 0.000006884 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. Eigenvalues --- 0.00064 0.00131 0.00327 0.00479 0.01499 Eigenvalues --- 0.03153 0.05059 0.05102 0.05135 0.07663 Eigenvalues --- 0.07876 0.09822 0.10625 0.10899 0.11071 Eigenvalues --- 0.12279 0.13796 0.14560 0.17961 0.25607 Eigenvalues --- 0.27495 0.39248 0.56123 0.57526 0.70060 Eigenvalues --- 0.75076 0.75145 0.80682 0.82364 0.87297 Angle between quadratic step and forces= 80.79 degrees. Linear search not attempted -- first point. TrRot= 0.000037 0.000176 -0.000025 -0.000007 0.000008 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.20989 -0.00001 0.00000 -0.00011 -0.00009 -0.20998 Y1 -0.00109 -0.00001 0.00000 0.00061 0.00079 -0.00031 Z1 -1.93748 -0.00001 0.00000 -0.00010 -0.00013 -1.93761 X2 -0.18616 0.00001 0.00000 0.00019 0.00024 -0.18592 Y2 0.00119 0.00001 0.00000 0.00086 0.00104 0.00223 Z2 1.53557 0.00000 0.00000 -0.00008 -0.00010 1.53547 X3 3.21961 -0.00001 0.00000 0.00012 0.00017 3.21979 Y3 -0.00920 -0.00001 0.00000 -0.00052 -0.00039 -0.00959 Z3 2.09246 0.00000 0.00000 0.00011 0.00006 2.09252 X4 0.79813 0.00000 0.00000 0.00050 0.00049 0.79862 Y4 -1.68106 0.00001 0.00000 0.00096 0.00113 -1.67994 Z4 -2.61066 0.00000 0.00000 -0.00001 -0.00004 -2.61070 X5 0.81129 0.00000 0.00000 -0.00072 -0.00069 0.81060 Y5 1.66994 0.00000 0.00000 0.00094 0.00111 1.67105 Z5 -2.61306 0.00001 0.00000 -0.00013 -0.00016 -2.61322 X6 3.50178 -0.00001 0.00000 -0.00029 -0.00022 3.50155 Y6 -0.00842 0.00000 0.00000 -0.00073 -0.00060 -0.00902 Z6 4.13893 0.00001 0.00000 0.00019 0.00014 4.13907 X7 4.11710 0.00000 0.00000 0.00089 0.00096 4.11806 Y7 1.67721 0.00000 0.00000 -0.00082 -0.00070 1.67652 Z7 1.29872 0.00000 0.00000 0.00036 0.00030 1.29902 X8 4.10626 0.00000 0.00000 -0.00038 -0.00035 4.10591 Y8 -1.70263 0.00000 0.00000 -0.00081 -0.00069 -1.70333 Z8 1.30150 0.00001 0.00000 0.00019 0.00013 1.30163 X9 -2.92717 0.00000 0.00000 -0.00015 -0.00014 -2.92731 Y9 0.00890 0.00000 0.00000 -0.00044 -0.00023 0.00868 Z9 -2.91521 -0.00002 0.00000 -0.00006 -0.00006 -2.91528 X10 -2.93970 0.00000 0.00000 -0.00018 -0.00019 -2.93989 Y10 0.00764 0.00000 0.00000 -0.00068 -0.00046 0.00718 Z10 -4.98612 0.00000 0.00000 -0.00005 -0.00006 -4.98617 X11 -3.96236 0.00000 0.00000 0.00045 0.00045 -3.96191 Y11 -1.66193 0.00000 0.00000 -0.00075 -0.00052 -1.66245 Z11 -2.26746 -0.00001 0.00000 0.00011 0.00012 -2.26734 X12 -3.94930 0.00001 0.00000 -0.00068 -0.00064 -3.94994 Y12 1.68860 0.00000 0.00000 -0.00071 -0.00048 1.68811 Z12 -2.26962 0.00000 0.00000 -0.00022 -0.00021 -2.26983 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-7.863685D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H8S1|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ethyl methyl sulfide||0,1|C,-0.11 10688136,-0.0005773027,-1.0252710595|S,-0.0985097945,0.0006275925,0.81 25897632|C,1.7037457242,-0.0048686172,1.1072832332|H,0.4223500802,-0.8 89581025,-1.3815007224|H,0.4293163731,0.8836958405,-1.3827723279|H,1.8 530595317,-0.004455387,2.1902282224|H,2.178675653,0.8875415322,0.68725 28181|H,2.1729409709,-0.9009954337,0.6887232051|C,-1.548992394,0.00471 16961,-1.5426635756|H,-1.5556246028,0.00404485,-2.6385409846|H,-2.0967 898355,-0.8794547919,-1.1998862042|H,-2.0898785577,0.893568277,-1.2010 318055||Version=x86-Win32-G03RevB.04|State=1-A|HF=-517.3282205|RMSD=8. 590e-009|RMSF=6.884e-006|Dipole=0.4712961,-0.0017892,-0.4818017|Dipole Deriv=0.009504,0.0004902,0.0752963,0.0005584,0.1526382,-0.0000043,0.04 83596,0.0000519,0.4272305,-0.0735624,-0.0004403,-0.0758801,-0.0005244, 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 13 minutes 58.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 08:26:14 2010.