Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3764. 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; ---------------------- 2H,4H-1,3,5-Dithiazine ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.17515 -0.48441 -1.10093 C -1.10227 -0.50881 0.73707 S 0.58995 -0.56109 1.40849 C 1.18104 1.00972 0.62964 N 1.10549 1.11555 -0.80563 C 0.21398 0.55606 -1.51306 H -1.61417 -1.41993 1.05329 H 2.23026 1.08658 0.92839 H 0.25085 0.70062 -2.59479 H -1.64664 0.3535 1.12943 H 0.64799 1.85665 1.08028 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 16 0 -1.175149 -0.484410 -1.100933 2 6 0 -1.102272 -0.508811 0.737074 3 16 0 0.589946 -0.561095 1.408489 4 6 0 1.181039 1.009720 0.629639 5 7 0 1.105493 1.115549 -0.805628 6 6 0 0.213983 0.556059 -1.513063 7 1 0 -1.614166 -1.419932 1.053289 8 1 0 2.230261 1.086584 0.928386 9 1 0 0.250851 0.700623 -2.594785 10 1 0 -1.646644 0.353501 1.129428 11 1 0 0.647989 1.856652 1.080278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.839612 0.000000 3 S 3.068980 1.821300 0.000000 4 C 3.283128 2.744265 1.850259 0.000000 5 N 2.801500 3.145267 2.824755 1.441145 0.000000 6 C 1.783848 2.815953 3.150373 2.394197 1.268181 7 H 2.389269 1.091865 2.392045 3.727716 4.157016 8 H 4.264149 3.699684 2.374021 1.093628 2.067062 9 H 2.381045 3.794069 4.211072 3.370119 2.025749 10 H 2.428768 1.092641 2.432426 2.945541 3.449554 11 H 3.682673 2.962536 2.440613 1.097503 2.077303 6 7 8 9 10 6 C 0.000000 7 H 3.719252 0.000000 8 H 3.210530 4.591061 0.000000 9 H 1.091962 4.613403 4.059527 0.000000 10 H 3.238167 1.775364 3.950724 4.194133 0.000000 11 H 2.933483 3.981718 1.766256 3.873010 2.743578 11 11 H 0.000000 Stoichiometry C3H5NS2 Framework group C1[X(C3H5NS2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.607798 -0.487834 -0.068450 2 6 0 -0.063069 -1.350360 0.435569 3 16 0 1.444555 -0.672192 -0.328822 4 6 0 1.266620 1.047894 0.329282 5 7 0 0.056618 1.764148 0.013407 6 6 0 -1.073622 1.212265 -0.148663 7 1 0 -0.166949 -2.385838 0.105170 8 1 0 2.113741 1.593601 -0.095702 9 1 0 -1.927134 1.849980 -0.387864 10 1 0 0.016837 -1.336231 1.525193 11 1 0 1.399480 1.031079 1.418584 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4900891 2.4684128 1.5513251 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -3.038296972597 -0.921872869087 -0.129351991672 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 S1 Shell 2 SP 6 bf 2 - 5 -3.038296972597 -0.921872869087 -0.129351991672 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 S1 Shell 3 SP 3 bf 6 - 9 -3.038296972597 -0.921872869087 -0.129351991672 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 S1 Shell 4 SP 1 bf 10 - 13 -3.038296972597 -0.921872869087 -0.129351991672 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -3.038296972597 -0.921872869087 -0.129351991672 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 -0.119182394343 -2.551810465271 0.823106273702 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 C2 Shell 7 SP 3 bf 21 - 24 -0.119182394343 -2.551810465271 0.823106273702 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 C2 Shell 8 SP 1 bf 25 - 28 -0.119182394343 -2.551810465271 0.823106273702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 -0.119182394343 -2.551810465271 0.823106273702 0.8000000000D+00 0.1000000000D+01 Atom S3 Shell 10 S 6 bf 35 - 35 2.729813325096 -1.270259103752 -0.621384254693 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 S3 Shell 11 SP 6 bf 36 - 39 2.729813325096 -1.270259103752 -0.621384254693 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 S3 Shell 12 SP 3 bf 40 - 43 2.729813325096 -1.270259103752 -0.621384254693 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 S3 Shell 13 SP 1 bf 44 - 47 2.729813325096 -1.270259103752 -0.621384254693 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S3 Shell 14 D 1 bf 48 - 53 2.729813325096 -1.270259103752 -0.621384254693 0.6500000000D+00 0.1000000000D+01 Atom C4 Shell 15 S 6 bf 54 - 54 2.393564332751 1.980233136580 0.622253306039 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 C4 Shell 16 SP 3 bf 55 - 58 2.393564332751 1.980233136580 0.622253306039 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 C4 Shell 17 SP 1 bf 59 - 62 2.393564332751 1.980233136580 0.622253306039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 18 D 1 bf 63 - 68 2.393564332751 1.980233136580 0.622253306039 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 19 S 6 bf 69 - 69 0.106993261661 3.333755710992 0.025336294265 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N5 Shell 20 SP 3 bf 70 - 73 0.106993261661 3.333755710992 0.025336294265 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N5 Shell 21 SP 1 bf 74 - 77 0.106993261661 3.333755710992 0.025336294265 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 22 D 1 bf 78 - 83 0.106993261661 3.333755710992 0.025336294265 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 23 S 6 bf 84 - 84 -2.028851084842 2.290848971493 -0.280933126352 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 C6 Shell 24 SP 3 bf 85 - 88 -2.028851084842 2.290848971493 -0.280933126352 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 C6 Shell 25 SP 1 bf 89 - 92 -2.028851084842 2.290848971493 -0.280933126352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 26 D 1 bf 93 - 98 -2.028851084842 2.290848971493 -0.280933126352 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 27 S 3 bf 99 - 99 -0.315487761151 -4.508580965489 0.198742129582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 28 S 1 bf 100 - 100 -0.315487761151 -4.508580965489 0.198742129582 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 101 - 101 3.994392239928 3.011470230097 -0.180849955146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 102 - 102 3.994392239928 3.011470230097 -0.180849955146 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 103 - 103 -3.641755446989 3.495955466876 -0.732955966138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 104 - 104 -3.641755446989 3.495955466876 -0.732955966138 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 105 - 105 0.031818074873 -2.525110464258 2.882196239195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 106 - 106 0.031818074873 -2.525110464258 2.882196239195 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 107 - 107 2.644633300335 1.948457464437 2.680734714169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 108 - 108 2.644633300335 1.948457464437 2.680734714169 0.1612777588D+00 0.1000000000D+01 There are 108 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. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.0456153898 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 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) (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) (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. 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) = -968.433491066 A.U. after 15 cycles Convg = 0.2537D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 23 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.20D-15 Conv= 1.00D-12. Inverted reduced A of dimension 195 with in-core refinement. Isotropic polarizability for W= 0.000000 67.23 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) (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) (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 -- -88.90078 -88.88572 -14.34371 -10.26651 -10.25886 Alpha occ. eigenvalues -- -10.25321 -7.96304 -7.94751 -5.92765 -5.92401 Alpha occ. eigenvalues -- -5.91837 -5.91235 -5.90938 -5.90175 -0.94109 Alpha occ. eigenvalues -- -0.82060 -0.78355 -0.67937 -0.65119 -0.55073 Alpha occ. eigenvalues -- -0.49010 -0.47838 -0.45747 -0.42330 -0.40229 Alpha occ. eigenvalues -- -0.39065 -0.35699 -0.31957 -0.26011 -0.25005 Alpha occ. eigenvalues -- -0.23455 Alpha virt. eigenvalues -- -0.01703 -0.00110 0.03340 0.06295 0.08981 Alpha virt. eigenvalues -- 0.09466 0.11674 0.13716 0.13882 0.15980 Alpha virt. eigenvalues -- 0.20742 0.27621 0.34080 0.34817 0.35580 Alpha virt. eigenvalues -- 0.37795 0.38588 0.38946 0.41205 0.42858 Alpha virt. eigenvalues -- 0.47359 0.51190 0.54145 0.55591 0.59638 Alpha virt. eigenvalues -- 0.62047 0.65730 0.68681 0.73996 0.75796 Alpha virt. eigenvalues -- 0.78394 0.79856 0.82770 0.84139 0.84523 Alpha virt. eigenvalues -- 0.86692 0.87307 0.88086 0.91776 0.92545 Alpha virt. eigenvalues -- 0.94267 0.95814 0.97931 1.00239 1.01435 Alpha virt. eigenvalues -- 1.04606 1.06359 1.11926 1.26185 1.35832 Alpha virt. eigenvalues -- 1.45763 1.52095 1.53183 1.65618 1.71176 Alpha virt. eigenvalues -- 1.74370 1.74869 1.89215 1.97510 2.02823 Alpha virt. eigenvalues -- 2.09767 2.13706 2.15697 2.18158 2.23567 Alpha virt. eigenvalues -- 2.27446 2.30797 2.47409 2.50839 2.83639 Alpha virt. eigenvalues -- 2.89805 3.84276 3.92117 3.95425 4.15303 Alpha virt. eigenvalues -- 4.20390 4.30628 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.90078 -88.88572 -14.34371 -10.26651 -10.25886 1 1 S 1S 0.99611 0.00005 0.00000 -0.00001 0.00000 2 2S 0.01487 0.00001 0.00000 -0.00006 -0.00004 3 2PX 0.00009 0.00001 0.00001 0.00000 -0.00002 4 2PY 0.00003 0.00000 0.00001 0.00002 0.00001 5 2PZ 0.00002 0.00000 0.00000 0.00000 -0.00001 6 3S -0.02418 0.00010 0.00001 -0.00006 0.00017 7 3PX -0.00015 -0.00005 -0.00003 0.00004 0.00033 8 3PY 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0.00066 -0.00271 0.02909 86 2PX 0.05610 0.02799 0.00451 0.02083 0.00734 87 2PY 0.02148 0.00040 -0.00022 0.00777 0.00876 88 2PZ 0.00472 0.00016 0.03025 -0.00020 0.00279 89 3S 0.02181 0.00573 0.00037 -0.05811 0.01991 90 3PX 0.00409 0.00225 0.00176 -0.01434 -0.00130 91 3PY 0.00469 0.01094 -0.00010 0.01321 0.00262 92 3PZ 0.00181 -0.00007 0.03668 -0.00160 0.00199 93 4XX -0.00109 0.00353 0.00033 0.00223 -0.00036 94 4YY -0.00090 0.00017 0.00000 0.00228 -0.00136 95 4ZZ -0.00099 -0.00030 0.00009 -0.00122 -0.00107 96 4XY 0.00300 0.00031 0.00023 0.00232 0.00009 97 4XZ 0.00028 0.00025 0.00329 -0.00002 0.00004 98 4YZ 0.00019 0.00001 0.00089 0.00004 0.00005 99 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 0.00000 0.00009 0.00000 101 8 H 1S -0.00034 0.00002 0.00000 -0.00420 -0.00386 102 2S -0.00531 0.00035 -0.00014 -0.01793 -0.01158 103 9 H 1S -0.00040 -0.00002 -0.00003 -0.00404 -0.00007 104 2S -0.00547 -0.00036 -0.00046 -0.02383 -0.00297 105 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00006 -0.00029 0.00001 107 11 H 1S -0.00015 -0.00005 -0.00018 -0.00223 -0.00081 108 2S -0.00199 -0.00147 -0.00404 -0.00403 -0.00224 76 77 78 79 80 76 3PY 0.28652 77 3PZ 0.00000 0.20245 78 4XX 0.00000 0.00000 0.00100 79 4YY 0.00000 0.00000 -0.00007 0.00288 80 4ZZ 0.00000 0.00000 0.00001 -0.00005 0.00080 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 C 1S -0.00213 -0.00004 -0.00020 -0.00003 0.00001 85 2S 0.01958 0.00030 0.00180 0.00054 -0.00078 86 2PX 0.01699 0.00241 -0.00177 0.00173 -0.00116 87 2PY -0.00360 -0.00044 0.00259 -0.00005 -0.00020 88 2PZ -0.00016 0.05194 0.00020 -0.00001 0.00003 89 3S 0.00904 0.00018 0.00146 0.00141 -0.00058 90 3PX -0.00001 0.00183 -0.00111 0.00125 0.00010 91 3PY 0.01933 -0.00022 0.00088 -0.00099 0.00018 92 3PZ -0.00027 0.06890 0.00017 -0.00001 -0.00004 93 4XX 0.00310 0.00031 0.00003 0.00015 -0.00010 94 4YY -0.00217 0.00000 -0.00008 -0.00008 0.00004 95 4ZZ -0.00066 -0.00010 -0.00003 0.00000 0.00004 96 4XY 0.00197 0.00005 -0.00017 0.00002 -0.00001 97 4XZ 0.00008 0.00263 0.00003 0.00001 0.00001 98 4YZ 0.00004 0.00082 0.00000 0.00000 0.00000 99 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00023 0.00000 0.00000 0.00000 0.00000 101 8 H 1S 0.00047 -0.00013 0.00022 0.00000 -0.00001 102 2S 0.00143 -0.00062 0.00105 0.00010 -0.00017 103 9 H 1S -0.00038 -0.00021 0.00021 0.00000 0.00000 104 2S -0.00142 -0.00103 0.00086 0.00036 -0.00008 105 10 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 106 2S 0.00012 0.00082 0.00000 0.00000 0.00000 107 11 H 1S -0.00072 -0.00381 0.00000 0.00000 0.00004 108 2S -0.00466 -0.01456 -0.00020 -0.00024 0.00047 81 82 83 84 85 81 4XY 0.00170 82 4XZ 0.00000 0.00079 83 4YZ 0.00000 0.00000 0.00125 84 6 C 1S -0.00030 -0.00001 0.00000 2.05345 85 2S 0.00220 0.00006 0.00003 -0.01534 0.34661 86 2PX 0.00365 0.00005 0.00021 0.00000 0.00000 87 2PY 0.00003 0.00006 0.00001 0.00000 0.00000 88 2PZ 0.00027 0.00256 0.00149 0.00000 0.00000 89 3S 0.00070 0.00000 0.00001 -0.02948 0.23037 90 3PX 0.00011 0.00000 0.00004 0.00000 0.00000 91 3PY 0.00018 0.00000 0.00001 0.00000 0.00000 92 3PZ 0.00004 0.00129 0.00071 0.00000 0.00000 93 4XX -0.00010 0.00003 0.00001 -0.00156 0.00258 94 4YY 0.00000 -0.00001 0.00000 -0.00140 -0.00256 95 4ZZ -0.00007 0.00001 0.00000 -0.00085 -0.01258 96 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00012 0.00018 0.00000 0.00000 98 4YZ 0.00000 0.00004 -0.00001 0.00000 0.00000 99 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00002 101 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 102 2S -0.00005 0.00002 0.00000 -0.00001 0.00027 103 9 H 1S 0.00001 0.00002 0.00000 -0.00213 0.03594 104 2S 0.00003 0.00004 0.00000 -0.00210 0.02587 105 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00001 107 11 H 1S 0.00000 0.00011 0.00001 0.00000 0.00000 108 2S -0.00004 0.00034 -0.00006 0.00000 0.00002 86 87 88 89 90 86 2PX 0.43386 87 2PY 0.00000 0.37750 88 2PZ 0.00000 0.00000 0.33232 89 3S 0.00000 0.00000 0.00000 0.28667 90 3PX 0.08143 0.00000 0.00000 0.00000 0.06967 91 3PY 0.00000 0.08048 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.11603 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00073 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00189 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00770 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 7 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 100 2S 0.00000 0.00013 0.00000 0.00046 -0.00011 101 8 H 1S 0.00000 0.00000 0.00000 0.00012 0.00017 102 2S 0.00051 0.00002 0.00001 0.00137 0.00148 103 9 H 1S 0.05875 0.03256 0.00457 0.03916 0.03930 104 2S 0.02960 0.01865 0.00226 0.02639 0.03016 105 10 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00002 106 2S 0.00004 -0.00002 -0.00007 -0.00058 0.00000 107 11 H 1S 0.00000 0.00000 -0.00001 0.00008 0.00042 108 2S 0.00056 0.00001 -0.00099 0.00015 0.00298 91 92 93 94 95 91 3PY 0.06665 92 3PZ 0.00000 0.12747 93 4XX 0.00000 0.00000 0.00132 94 4YY 0.00000 0.00000 -0.00034 0.00220 95 4ZZ 0.00000 0.00000 -0.00007 0.00012 0.00117 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 7 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 100 2S 0.00103 0.00004 0.00000 0.00000 0.00000 101 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 -0.00002 -0.00001 0.00000 103 9 H 1S 0.01100 0.00252 0.00219 -0.00117 -0.00064 104 2S 0.00910 0.00174 0.00265 -0.00286 -0.00045 105 10 H 1S -0.00005 -0.00012 0.00000 0.00000 0.00000 106 2S -0.00037 -0.00079 0.00000 -0.00001 0.00000 107 11 H 1S -0.00002 -0.00088 0.00000 0.00000 0.00000 108 2S -0.00010 -0.00510 -0.00004 0.00002 -0.00001 96 97 98 99 100 96 4XY 0.00309 97 4XZ 0.00000 0.00130 98 4YZ 0.00000 0.00000 0.00100 99 7 H 1S 0.00000 0.00000 0.00000 0.21004 100 2S 0.00000 0.00000 0.00000 0.09310 0.10921 101 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 103 9 H 1S 0.00486 0.00051 0.00026 0.00000 0.00000 104 2S 0.00118 0.00011 0.00005 0.00000 -0.00006 105 10 H 1S 0.00000 0.00000 0.00000 -0.00043 -0.00568 106 2S 0.00000 0.00001 -0.00003 -0.00600 -0.01619 107 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00006 0.00000 0.00000 0.00002 101 102 103 104 105 101 8 H 1S 0.21501 102 2S 0.10034 0.12398 103 9 H 1S 0.00000 0.00000 0.21675 104 2S 0.00000 0.00000 0.10360 0.13678 105 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.21131 106 2S 0.00000 0.00005 0.00000 -0.00006 0.10108 107 11 H 1S -0.00043 -0.00616 0.00000 -0.00001 0.00000 108 2S -0.00685 -0.01979 -0.00001 -0.00037 0.00029 106 107 108 106 2S 0.14322 107 11 H 1S 0.00027 0.21395 108 2S 0.00340 0.10618 0.15070 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98829 3 2PX 1.98868 4 2PY 1.98755 5 2PZ 1.99145 6 3S 1.42058 7 3PX 0.95873 8 3PY 0.85830 9 3PZ 1.19171 10 4S 0.44778 11 4PX 0.24881 12 4PY 0.13364 13 4PZ 0.58253 14 5XX -0.00037 15 5YY 0.01722 16 5ZZ -0.02137 17 5XY 0.02212 18 5XZ 0.00696 19 5YZ 0.00754 20 2 C 1S 1.99199 21 2S 0.68086 22 2PX 0.60137 23 2PY 0.70910 24 2PZ 0.72638 25 3S 0.73378 26 3PX 0.32032 27 3PY 0.38234 28 3PZ 0.38907 29 4XX 0.00203 30 4YY 0.00774 31 4ZZ 0.01062 32 4XY 0.00540 33 4XZ 0.00691 34 4YZ 0.00395 35 3 S 1S 1.99863 36 2S 1.98841 37 2PX 1.98891 38 2PY 1.98781 39 2PZ 1.99103 40 3S 1.41530 41 3PX 0.96810 42 3PY 0.87159 43 3PZ 1.15602 44 4S 0.48346 45 4PX 0.30833 46 4PY 0.18523 47 4PZ 0.51121 48 5XX -0.00093 49 5YY 0.01106 50 5ZZ -0.01933 51 5XY 0.01271 52 5XZ 0.01112 53 5YZ 0.01244 54 4 C 1S 1.99199 55 2S 0.68930 56 2PX 0.69290 57 2PY 0.62539 58 2PZ 0.73248 59 3S 0.62172 60 3PX 0.26432 61 3PY 0.29047 62 3PZ 0.35067 63 4XX 0.00732 64 4YY -0.00023 65 4ZZ 0.00870 66 4XY 0.01582 67 4XZ 0.00802 68 4YZ 0.00610 69 5 N 1S 1.99218 70 2S 0.81318 71 2PX 0.77200 72 2PY 0.92829 73 2PZ 0.71354 74 3S 0.90235 75 3PX 0.20301 76 3PY 0.53278 77 3PZ 0.46245 78 4XX 0.00372 79 4YY -0.01955 80 4ZZ -0.01597 81 4XY 0.01355 82 4XZ 0.00722 83 4YZ 0.00490 84 6 C 1S 1.99188 85 2S 0.72102 86 2PX 0.76368 87 2PY 0.66773 88 2PZ 0.56135 89 3S 0.52213 90 3PX 0.20932 91 3PY 0.24780 92 3PZ 0.37605 93 4XX 0.01368 94 4YY 0.00643 95 4ZZ -0.02570 96 4XY 0.02361 97 4XZ 0.00973 98 4YZ 0.00679 99 7 H 1S 0.51994 100 2S 0.26292 101 8 H 1S 0.52743 102 2S 0.27700 103 9 H 1S 0.52837 104 2S 0.28985 105 10 H 1S 0.52190 106 2S 0.26481 107 11 H 1S 0.52454 108 2S 0.28737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.616959 0.226721 -0.032307 -0.025934 -0.054879 0.257928 2 C 0.226721 5.425006 0.228310 -0.016757 -0.007901 -0.009634 3 S -0.032307 0.228310 15.668482 0.245332 -0.045456 -0.014655 4 C -0.025934 -0.016757 0.245332 5.150348 0.282393 -0.072793 5 N -0.054879 -0.007901 -0.045456 0.282393 6.690507 0.579128 6 C 0.257928 -0.009634 -0.014655 -0.072793 0.579128 4.984846 7 H -0.036332 0.369288 -0.031141 0.002494 -0.000159 0.001662 8 H -0.000319 0.003156 -0.048361 0.383414 -0.043884 0.003999 9 H -0.075649 0.002526 -0.001109 0.007300 -0.045105 0.370037 10 H -0.050177 0.357701 -0.047212 -0.004646 0.000756 -0.002047 11 H 0.002777 -0.006561 -0.040777 0.353825 -0.041755 -0.002978 7 8 9 10 11 1 S -0.036332 -0.000319 -0.075649 -0.050177 0.002777 2 C 0.369288 0.003156 0.002526 0.357701 -0.006561 3 S -0.031141 -0.048361 -0.001109 -0.047212 -0.040777 4 C 0.002494 0.383414 0.007300 -0.004646 0.353825 5 N -0.000159 -0.043884 -0.045105 0.000756 -0.041755 6 C 0.001662 0.003999 0.370037 -0.002047 -0.002978 7 H 0.505457 -0.000069 -0.000064 -0.028292 0.000022 8 H -0.000069 0.539663 0.000000 0.000052 -0.033223 9 H -0.000064 0.000000 0.560736 -0.000061 -0.000392 10 H -0.028292 0.000052 -0.000061 0.556691 0.003951 11 H 0.000022 -0.033223 -0.000392 0.003951 0.577019 Mulliken atomic charges: 1 1 S 0.171213 2 C -0.571855 3 S 0.118893 4 C -0.304975 5 N -0.313646 6 C -0.095494 7 H 0.217134 8 H 0.195571 9 H 0.181782 10 H 0.213285 11 H 0.188093 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.171213 2 C -0.141436 3 S 0.118893 4 C 0.078689 5 N -0.313646 6 C 0.086288 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.273894 2 C 0.178672 3 S -0.203865 4 C 0.447524 5 N -0.657365 6 C 0.560554 7 H 0.032398 8 H -0.005425 9 H 0.003428 10 H -0.043179 11 H -0.038848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.273894 2 C 0.167891 3 S -0.203865 4 C 0.403251 5 N -0.657365 6 C 0.563982 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 766.7052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1245 Y= -0.7484 Z= 1.3468 Tot= 1.5458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1921 YY= -49.4765 ZZ= -50.6008 XY= 0.6877 XZ= 1.3829 YZ= -1.0547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1022 YY= 0.6133 ZZ= -0.5110 XY= 0.6877 XZ= 1.3829 YZ= -1.0547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4277 YYY= -19.2623 ZZZ= 5.5829 XYY= -3.6574 XXY= 15.1615 XXZ= -2.5983 XZZ= 1.8252 YZZ= 0.7571 YYZ= -0.1295 XYZ= 1.9016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.2259 YYYY= -413.2110 ZZZZ= -94.6067 XXXY= 2.9768 XXXZ= 1.4243 YYYX= -0.5662 YYYZ= -0.7808 ZZZX= 3.4999 ZZZY= -2.3361 XXYY= -147.0616 XXZZ= -110.4478 YYZZ= -83.5742 XXYZ= -2.2949 YYXZ= 0.9269 ZZXY= 0.9033 N-N= 3.550456153898D+02 E-N=-3.001540478213D+03 KE= 9.641739319468D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.90078 120.97852 2 (A)--O -88.88572 120.97850 3 (A)--O -14.34371 21.96034 4 (A)--O -10.26651 15.88256 5 (A)--O -10.25886 15.88555 6 (A)--O -10.25321 15.88586 7 (A)--O -7.96304 18.49864 8 (A)--O -7.94751 18.49860 9 (A)--O -5.92765 17.50083 10 (A)--O -5.92401 17.50846 11 (A)--O -5.91837 17.52493 12 (A)--O -5.91235 17.50224 13 (A)--O -5.90938 17.50897 14 (A)--O -5.90175 17.52566 15 (A)--O -0.94109 1.91234 16 (A)--O -0.82060 1.85098 17 (A)--O -0.78355 1.90384 18 (A)--O -0.67937 1.90590 19 (A)--O -0.65119 1.88432 20 (A)--O -0.55073 1.44213 21 (A)--O -0.49010 1.08409 22 (A)--O -0.47838 1.64549 23 (A)--O -0.45747 1.11420 24 (A)--O -0.42330 1.62546 25 (A)--O -0.40229 1.59736 26 (A)--O -0.39065 1.45082 27 (A)--O -0.35699 1.60781 28 (A)--O -0.31957 1.70889 29 (A)--O -0.26011 1.95895 30 (A)--O -0.25005 1.84294 31 (A)--O -0.23455 1.91179 32 (A)--V -0.01703 1.69339 33 (A)--V -0.00110 1.80716 34 (A)--V 0.03340 1.78841 35 (A)--V 0.06295 1.87222 36 (A)--V 0.08981 1.22572 37 (A)--V 0.09466 1.43664 38 (A)--V 0.11674 1.28927 39 (A)--V 0.13716 1.16600 40 (A)--V 0.13882 1.19456 41 (A)--V 0.15980 1.05110 42 (A)--V 0.20742 1.81172 43 (A)--V 0.27621 1.51993 44 (A)--V 0.34080 2.13689 45 (A)--V 0.34817 2.19137 46 (A)--V 0.35580 2.08798 47 (A)--V 0.37795 2.34330 48 (A)--V 0.38588 2.39432 49 (A)--V 0.38946 2.20132 50 (A)--V 0.41205 2.24815 51 (A)--V 0.42858 1.90809 52 (A)--V 0.47359 1.93322 53 (A)--V 0.51190 2.25425 54 (A)--V 0.54145 2.07964 55 (A)--V 0.55591 2.18463 56 (A)--V 0.59638 2.14520 57 (A)--V 0.62047 2.39673 58 (A)--V 0.65730 2.18826 59 (A)--V 0.68681 2.53124 60 (A)--V 0.73996 2.51314 61 (A)--V 0.75796 2.38154 62 (A)--V 0.78394 2.32250 63 (A)--V 0.79856 2.36871 64 (A)--V 0.82770 2.53178 65 (A)--V 0.84139 2.56982 66 (A)--V 0.84523 2.53044 67 (A)--V 0.86692 2.59524 68 (A)--V 0.87307 2.56961 69 (A)--V 0.88086 2.39860 70 (A)--V 0.91776 2.46956 71 (A)--V 0.92545 2.41590 72 (A)--V 0.94267 2.43652 73 (A)--V 0.95814 2.69644 74 (A)--V 0.97931 2.43289 75 (A)--V 1.00239 2.60072 76 (A)--V 1.01435 2.61979 77 (A)--V 1.04606 2.51169 78 (A)--V 1.06359 2.48734 79 (A)--V 1.11926 2.49279 80 (A)--V 1.26185 2.33059 81 (A)--V 1.35832 2.57061 82 (A)--V 1.45763 2.72053 83 (A)--V 1.52095 2.73082 84 (A)--V 1.53183 2.66063 85 (A)--V 1.65618 2.94622 86 (A)--V 1.71176 2.98816 87 (A)--V 1.74370 3.04020 88 (A)--V 1.74869 2.99639 89 (A)--V 1.89215 3.50595 90 (A)--V 1.97510 3.41115 91 (A)--V 2.02823 3.61068 92 (A)--V 2.09767 3.77600 93 (A)--V 2.13706 3.62396 94 (A)--V 2.15697 3.68462 95 (A)--V 2.18158 3.77124 96 (A)--V 2.23567 3.66523 97 (A)--V 2.27446 3.84240 98 (A)--V 2.30797 3.82492 99 (A)--V 2.47409 3.96380 100 (A)--V 2.50839 3.85806 101 (A)--V 2.83639 4.83820 102 (A)--V 2.89805 4.91173 103 (A)--V 3.84276 11.81493 104 (A)--V 3.92117 11.26488 105 (A)--V 3.95425 11.97510 106 (A)--V 4.15303 10.40606 107 (A)--V 4.20390 10.73236 108 (A)--V 4.30628 10.31045 Total kinetic energy from orbitals= 9.641739319468D+02 Exact polarizability: 82.180 3.300 74.476 0.948 -0.008 45.032 Approx polarizability: 134.618 15.047 130.845 1.387 1.212 70.937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031891 -0.000019084 0.000074024 2 6 0.000092108 0.000004989 -0.000103520 3 16 -0.000063498 0.000056729 -0.000081005 4 6 -0.000028874 -0.000089366 0.000117762 5 7 0.000065294 -0.000022760 -0.000133109 6 6 -0.000017247 0.000068561 0.000068812 7 1 -0.000000647 0.000011645 0.000052905 8 1 -0.000043742 0.000005102 0.000001084 9 1 -0.000038768 -0.000023933 0.000018317 10 1 -0.000017331 0.000000698 0.000001934 11 1 0.000020814 0.000007419 -0.000017204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133109 RMS 0.000055920 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000032( 1) -0.000019( 12) 0.000074( 23) 2 C 0.000092( 2) 0.000005( 13) -0.000104( 24) 3 S -0.000063( 3) 0.000057( 14) -0.000081( 25) 4 C -0.000029( 4) -0.000089( 15) 0.000118( 26) 5 N 0.000065( 5) -0.000023( 16) -0.000133( 27) 6 C -0.000017( 6) 0.000069( 17) 0.000069( 28) 7 H -0.000001( 7) 0.000012( 18) 0.000053( 29) 8 H -0.000044( 8) 0.000005( 19) 0.000001( 30) 9 H -0.000039( 9) -0.000024( 20) 0.000018( 31) 10 H -0.000017( 10) 0.000001( 21) 0.000002( 32) 11 H 0.000021( 11) 0.000007( 22) -0.000017( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000133109 RMS 0.000055920 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. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.0456153898 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 355.0456153898 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. SCF Done: E(RB+HF-LYP) = -968.433730287 A.U. after 10 cycles Convg = 0.4878D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 67.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89901 -88.88769 -14.34275 -10.26502 -10.25884 Alpha occ. eigenvalues -- -10.25554 -7.96120 -7.94953 -5.92584 -5.92215 Alpha occ. eigenvalues -- -5.91649 -5.91433 -5.91141 -5.90383 -0.94064 Alpha occ. eigenvalues -- -0.82056 -0.78381 -0.67953 -0.65135 -0.55049 Alpha occ. eigenvalues -- -0.49072 -0.47842 -0.45856 -0.42243 -0.40207 Alpha occ. eigenvalues -- -0.39184 -0.35598 -0.32001 -0.26006 -0.24884 Alpha occ. eigenvalues -- -0.23569 Alpha virt. eigenvalues -- -0.01619 -0.00056 0.03270 0.06341 0.08901 Alpha virt. eigenvalues -- 0.09431 0.11655 0.13543 0.14118 0.15709 Alpha virt. eigenvalues -- 0.20672 0.27773 0.33978 0.35012 0.35623 Alpha virt. eigenvalues -- 0.37931 0.38444 0.38849 0.41202 0.42906 Alpha virt. eigenvalues -- 0.47295 0.51176 0.54052 0.55714 0.59519 Alpha virt. eigenvalues -- 0.62101 0.65760 0.68631 0.74061 0.75763 Alpha virt. eigenvalues -- 0.78456 0.79801 0.82809 0.84111 0.84388 Alpha virt. eigenvalues -- 0.86679 0.87304 0.88046 0.91681 0.92443 Alpha virt. eigenvalues -- 0.94413 0.95913 0.97897 1.00159 1.01421 Alpha virt. eigenvalues -- 1.04691 1.06352 1.11960 1.26116 1.35872 Alpha virt. eigenvalues -- 1.45791 1.52119 1.53121 1.65589 1.71182 Alpha virt. eigenvalues -- 1.74360 1.74938 1.89209 1.97533 2.02733 Alpha virt. eigenvalues -- 2.09749 2.13651 2.15655 2.18185 2.23566 Alpha virt. eigenvalues -- 2.27461 2.30713 2.47433 2.50900 2.83684 Alpha virt. eigenvalues -- 2.89838 3.84274 3.92205 3.95365 4.15374 Alpha virt. eigenvalues -- 4.20432 4.30478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.592367 0.227057 -0.031865 -0.026105 -0.054496 0.261106 2 C 0.227057 5.425051 0.228006 -0.017347 -0.008072 -0.008992 3 S -0.031865 0.228006 15.686522 0.243616 -0.045316 -0.014551 4 C -0.026105 -0.017347 0.243616 5.147810 0.284610 -0.073553 5 N -0.054496 -0.008072 -0.045316 0.284610 6.693712 0.576485 6 C 0.261106 -0.008992 -0.014551 -0.073553 0.576485 4.985441 7 H -0.036153 0.369395 -0.031199 0.002466 -0.000160 0.001683 8 H -0.000307 0.003192 -0.049143 0.382579 -0.044670 0.003966 9 H -0.073752 0.002514 -0.001122 0.007286 -0.044542 0.371077 10 H -0.049389 0.357863 -0.048002 -0.004595 0.000787 -0.002072 11 H 0.002741 -0.006440 -0.041483 0.353782 -0.041987 -0.002873 7 8 9 10 11 1 S -0.036153 -0.000307 -0.073752 -0.049389 0.002741 2 C 0.369395 0.003192 0.002514 0.357863 -0.006440 3 S -0.031199 -0.049143 -0.001122 -0.048002 -0.041483 4 C 0.002466 0.382579 0.007286 -0.004595 0.353782 5 N -0.000160 -0.044670 -0.044542 0.000787 -0.041987 6 C 0.001683 0.003966 0.371077 -0.002072 -0.002873 7 H 0.504458 -0.000070 -0.000063 -0.028342 0.000026 8 H -0.000070 0.551070 0.000001 0.000055 -0.034484 9 H -0.000063 0.000001 0.549481 -0.000060 -0.000388 10 H -0.028342 0.000055 -0.000060 0.556871 0.003872 11 H 0.000026 -0.034484 -0.000388 0.003872 0.582075 Mulliken atomic charges: 1 1 S 0.188795 2 C -0.572225 3 S 0.104538 4 C -0.300550 5 N -0.316352 6 C -0.097716 7 H 0.217960 8 H 0.187810 9 H 0.189568 10 H 0.213013 11 H 0.185160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.188795 2 C -0.141252 3 S 0.104538 4 C 0.072420 5 N -0.316352 6 C 0.091852 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.254973 2 C 0.176213 3 S -0.219795 4 C 0.456344 5 N -0.665173 6 C 0.563015 7 H 0.033149 8 H -0.013661 9 H 0.011067 10 H -0.043075 11 H -0.043112 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.254973 2 C 0.166287 3 S -0.219795 4 C 0.399572 5 N -0.665173 6 C 0.574082 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 766.7075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5190 Y= -0.7642 Z= 1.3424 Tot= 1.6296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1527 YY= -49.5016 ZZ= -50.6183 XY= 0.6562 XZ= 1.4209 YZ= -1.0862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0618 YY= 0.5893 ZZ= -0.5274 XY= 0.6562 XZ= 1.4209 YZ= -1.0862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9875 YYY= -19.3211 ZZZ= 5.5552 XYY= -4.4029 XXY= 15.1611 XXZ= -2.5923 XZZ= 1.4849 YZZ= 0.7367 YYZ= -0.1569 XYZ= 1.9026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -543.8038 YYYY= -413.2669 ZZZZ= -94.7142 XXXY= 2.9070 XXXZ= 1.7565 YYYX= -1.0062 YYYZ= -0.8933 ZZZX= 3.5259 ZZZY= -2.4340 XXYY= -147.0504 XXZZ= -110.4822 YYZZ= -83.6166 XXYZ= -2.4395 YYXZ= 1.0248 ZZXY= 0.9193 N-N= 3.550456153898D+02 E-N=-3.001537077213D+03 KE= 9.641737884179D+02 Exact polarizability: 82.111 3.284 74.530 0.875 0.015 45.059 Approx polarizability: 134.356 14.896 131.081 1.286 1.235 70.968 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000500952 0.000390496 -0.000115677 2 6 -0.000806312 0.000262419 -0.000114636 3 16 0.000503424 -0.000237186 0.000082983 4 6 -0.000880584 0.000344067 0.000036585 5 7 0.001406942 0.000504027 -0.000034744 6 6 -0.001010394 -0.000976257 0.000082215 7 1 -0.000026029 -0.000013048 0.000034185 8 1 0.000088138 0.000041346 -0.000109053 9 1 0.000052064 -0.000139875 0.000047090 10 1 0.000164138 -0.000050027 0.000001069 11 1 0.000007663 -0.000125962 0.000089982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406942 RMS 0.000449832 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. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.0456153898 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 355.0456153898 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. SCF Done: E(RB+HF-LYP) = -968.433545330 A.U. after 10 cycles Convg = 0.4216D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 67.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90258 -88.88378 -14.34470 -10.26800 -10.25889 Alpha occ. eigenvalues -- -10.25090 -7.96492 -7.94551 -5.92950 -5.92590 Alpha occ. eigenvalues -- -5.92029 -5.91040 -5.90738 -5.89971 -0.94158 Alpha occ. eigenvalues -- -0.82074 -0.78327 -0.67924 -0.65105 -0.55101 Alpha occ. eigenvalues -- -0.48957 -0.47833 -0.45635 -0.42421 -0.40263 Alpha occ. eigenvalues -- -0.38943 -0.35802 -0.31907 -0.26025 -0.25141 Alpha occ. eigenvalues -- -0.23319 Alpha virt. eigenvalues -- -0.01794 -0.00189 0.03409 0.06245 0.09037 Alpha virt. eigenvalues -- 0.09508 0.11683 0.13444 0.14103 0.16274 Alpha virt. eigenvalues -- 0.20811 0.27464 0.34034 0.34675 0.35519 Alpha virt. eigenvalues -- 0.37620 0.38679 0.39209 0.41231 0.42826 Alpha virt. eigenvalues -- 0.47419 0.51201 0.54232 0.55478 0.59744 Alpha virt. eigenvalues -- 0.62001 0.65701 0.68730 0.73927 0.75820 Alpha virt. eigenvalues -- 0.78334 0.79900 0.82701 0.84151 0.84675 Alpha virt. eigenvalues -- 0.86722 0.87305 0.88131 0.91876 0.92651 Alpha virt. eigenvalues -- 0.94115 0.95718 0.97956 1.00324 1.01457 Alpha virt. eigenvalues -- 1.04528 1.06365 1.11892 1.26254 1.35791 Alpha virt. eigenvalues -- 1.45732 1.52069 1.53245 1.65644 1.71169 Alpha virt. eigenvalues -- 1.74379 1.74800 1.89219 1.97483 2.02912 Alpha virt. eigenvalues -- 2.09783 2.13759 2.15738 2.18131 2.23566 Alpha virt. eigenvalues -- 2.27426 2.30885 2.47384 2.50777 2.83593 Alpha virt. eigenvalues -- 2.89771 3.84269 3.92028 3.95485 4.15226 Alpha virt. eigenvalues -- 4.20347 4.30778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.642072 0.226141 -0.032748 -0.025764 -0.055238 0.254582 2 C 0.226141 5.425358 0.228434 -0.016154 -0.007743 -0.010253 3 S -0.032748 0.228434 15.650837 0.246866 -0.045581 -0.014764 4 C -0.025764 -0.016154 0.246866 5.153298 0.280113 -0.072051 5 N -0.055238 -0.007743 -0.045581 0.280113 6.687406 0.581650 6 C 0.254582 -0.010253 -0.014764 -0.072051 0.581650 4.984629 7 H -0.036526 0.369193 -0.031089 0.002521 -0.000157 0.001642 8 H -0.000331 0.003119 -0.047582 0.384097 -0.043112 0.004031 9 H -0.077592 0.002540 -0.001096 0.007313 -0.045679 0.368860 10 H -0.050984 0.357533 -0.046420 -0.004702 0.000725 -0.002026 11 H 0.002812 -0.006679 -0.040081 0.353843 -0.041520 -0.003080 7 8 9 10 11 1 S -0.036526 -0.000331 -0.077592 -0.050984 0.002812 2 C 0.369193 0.003119 0.002540 0.357533 -0.006679 3 S -0.031089 -0.047582 -0.001096 -0.046420 -0.040081 4 C 0.002521 0.384097 0.007313 -0.004702 0.353843 5 N -0.000157 -0.043112 -0.045679 0.000725 -0.041520 6 C 0.001642 0.004031 0.368860 -0.002026 -0.003080 7 H 0.506452 -0.000067 -0.000066 -0.028248 0.000018 8 H -0.000067 0.528511 -0.000001 0.000049 -0.031993 9 H -0.000066 -0.000001 0.572249 -0.000062 -0.000397 10 H -0.028248 0.000049 -0.000062 0.556530 0.004029 11 H 0.000018 -0.031993 -0.000397 0.004029 0.572010 Mulliken atomic charges: 1 1 S 0.153576 2 C -0.571488 3 S 0.133224 4 C -0.309380 5 N -0.310863 6 C -0.093220 7 H 0.216327 8 H 0.203278 9 H 0.173931 10 H 0.213577 11 H 0.191038 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.153576 2 C -0.141584 3 S 0.133224 4 C 0.084936 5 N -0.310863 6 C 0.080710 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.293099 2 C 0.181350 3 S -0.188013 4 C 0.438623 5 N -0.649449 6 C 0.558136 7 H 0.031687 8 H 0.002761 9 H -0.004223 10 H -0.043247 11 H -0.034526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.293099 2 C 0.169790 3 S -0.188013 4 C 0.406858 5 N -0.649449 6 C 0.553913 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 766.7076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2705 Y= -0.7325 Z= 1.3515 Tot= 1.5609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2370 YY= -49.4518 ZZ= -50.5840 XY= 0.7194 XZ= 1.3450 YZ= -1.0231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1461 YY= 0.6391 ZZ= -0.4931 XY= 0.7194 XZ= 1.3450 YZ= -1.0231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8471 YYY= -19.2024 ZZZ= 5.6113 XYY= -2.9114 XXY= 15.1597 XXZ= -2.6014 XZZ= 2.1656 YZZ= 0.7774 YYZ= -0.1011 XYZ= 1.9004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.7148 YYYY= -413.1565 ZZZZ= -94.5012 XXXY= 3.0460 XXXZ= 1.0924 YYYX= -0.1248 YYYZ= -0.6680 ZZZX= 3.4741 ZZZY= -2.2382 XXYY= -147.0868 XXZZ= -110.4201 YYZZ= -83.5330 XXYZ= -2.1493 YYXZ= 0.8288 ZZXY= 0.8878 N-N= 3.550456153898D+02 E-N=-3.001542718367D+03 KE= 9.641738803857D+02 Exact polarizability: 82.279 3.314 74.430 1.018 -0.030 45.004 Approx polarizability: 134.948 15.190 130.626 1.485 1.188 70.910 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000410757 -0.000440679 0.000088871 2 6 0.000756910 -0.000053066 -0.000030216 3 16 -0.000656919 0.000296653 0.000016692 4 6 0.001002167 -0.000596983 -0.000070141 5 7 -0.001523217 -0.000326656 -0.000149436 6 6 0.001102528 0.000962640 0.000087007 7 1 0.000112508 -0.000024049 0.000014098 8 1 -0.000109198 -0.000080089 0.000161083 9 1 -0.000091156 0.000053577 -0.000033655 10 1 -0.000180585 0.000030024 0.000020959 11 1 -0.000002282 0.000178628 -0.000105264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523217 RMS 0.000479234 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. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.0456153898 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 355.0456153898 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. SCF Done: E(RB+HF-LYP) = -968.434180464 A.U. after 10 cycles Convg = 0.5984D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 67.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90062 -88.88486 -14.34524 -10.26834 -10.25672 Alpha occ. eigenvalues -- -10.25452 -7.96283 -7.94661 -5.92742 -5.92379 Alpha occ. eigenvalues -- -5.91818 -5.91145 -5.90851 -5.90083 -0.94267 Alpha occ. eigenvalues -- -0.81956 -0.78416 -0.67960 -0.65087 -0.55166 Alpha occ. eigenvalues -- -0.49005 -0.47910 -0.45730 -0.42358 -0.40127 Alpha occ. eigenvalues -- -0.39130 -0.35747 -0.31946 -0.26129 -0.24995 Alpha occ. eigenvalues -- -0.23418 Alpha virt. eigenvalues -- -0.01834 -0.00031 0.03393 0.06352 0.09076 Alpha virt. eigenvalues -- 0.09628 0.11789 0.13423 0.13866 0.15817 Alpha virt. eigenvalues -- 0.20679 0.27583 0.34224 0.34907 0.35707 Alpha virt. eigenvalues -- 0.37834 0.38690 0.39088 0.41372 0.42949 Alpha virt. eigenvalues -- 0.47329 0.51251 0.54131 0.55465 0.59413 Alpha virt. eigenvalues -- 0.61872 0.65804 0.68554 0.73909 0.75695 Alpha virt. eigenvalues -- 0.78446 0.79864 0.82647 0.84264 0.84436 Alpha virt. eigenvalues -- 0.86517 0.87404 0.88042 0.91790 0.92495 Alpha virt. eigenvalues -- 0.94235 0.95831 0.97855 1.00210 1.01509 Alpha virt. eigenvalues -- 1.04571 1.06447 1.11664 1.26196 1.35801 Alpha virt. eigenvalues -- 1.45622 1.51934 1.53049 1.65459 1.71332 Alpha virt. eigenvalues -- 1.74509 1.74737 1.89049 1.97346 2.02722 Alpha virt. eigenvalues -- 2.09873 2.13626 2.15732 2.18104 2.23785 Alpha virt. eigenvalues -- 2.27284 2.30640 2.47212 2.50646 2.83424 Alpha virt. eigenvalues -- 2.89618 3.84284 3.92007 3.95423 4.15234 Alpha virt. eigenvalues -- 4.20504 4.30483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603234 0.226914 -0.032283 -0.025149 -0.054816 0.261982 2 C 0.226914 5.424781 0.229295 -0.016527 -0.008073 -0.009393 3 S -0.032283 0.229295 15.655701 0.247418 -0.045993 -0.014256 4 C -0.025149 -0.016527 0.247418 5.150804 0.281106 -0.073365 5 N -0.054816 -0.008073 -0.045993 0.281106 6.704476 0.577535 6 C 0.261982 -0.009393 -0.014256 -0.073365 0.577535 4.984608 7 H -0.035647 0.370175 -0.030624 0.002475 -0.000154 0.001652 8 H -0.000309 0.003186 -0.048171 0.382484 -0.044210 0.003992 9 H -0.075347 0.002561 -0.001101 0.007282 -0.046245 0.368812 10 H -0.049796 0.357874 -0.046572 -0.004800 0.000765 -0.002130 11 H 0.002776 -0.006555 -0.040502 0.353885 -0.042651 -0.003017 7 8 9 10 11 1 S -0.035647 -0.000309 -0.075347 -0.049796 0.002776 2 C 0.370175 0.003186 0.002561 0.357874 -0.006555 3 S -0.030624 -0.048171 -0.001101 -0.046572 -0.040502 4 C 0.002475 0.382484 0.007282 -0.004800 0.353885 5 N -0.000154 -0.044210 -0.046245 0.000765 -0.042651 6 C 0.001652 0.003992 0.368812 -0.002130 -0.003017 7 H 0.493207 -0.000068 -0.000064 -0.027220 0.000022 8 H -0.000068 0.547395 -0.000005 0.000050 -0.034100 9 H -0.000064 -0.000005 0.569641 -0.000063 -0.000398 10 H -0.027220 0.000050 -0.000063 0.552542 0.003982 11 H 0.000022 -0.034100 -0.000398 0.003982 0.580359 Mulliken atomic charges: 1 1 S 0.178441 2 C -0.574239 3 S 0.127086 4 C -0.305615 5 N -0.321740 6 C -0.096422 7 H 0.226247 8 H 0.189753 9 H 0.174925 10 H 0.215367 11 H 0.186197 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.178441 2 C -0.132625 3 S 0.127086 4 C 0.070335 5 N -0.321740 6 C 0.078503 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.267928 2 C 0.176435 3 S -0.194087 4 C 0.445132 5 N -0.667240 6 C 0.562891 7 H 0.040902 8 H -0.011050 9 H -0.003405 10 H -0.040110 11 H -0.041537 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.267928 2 C 0.177226 3 S -0.194087 4 C 0.392544 5 N -0.667240 6 C 0.559486 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 766.7095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1404 Y= -1.1061 Z= 1.3469 Tot= 1.7485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2028 YY= -49.4963 ZZ= -50.5761 XY= 0.6903 XZ= 1.3451 YZ= -1.0548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1111 YY= 0.5954 ZZ= -0.4843 XY= 0.6903 XZ= 1.3451 YZ= -1.0548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3604 YYY= -21.0736 ZZZ= 5.5735 XYY= -3.6604 XXY= 14.3381 XXZ= -2.5857 XZZ= 1.7984 YZZ= 0.4926 YYZ= -0.1107 XYZ= 1.8767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.3805 YYYY= -413.3030 ZZZZ= -94.4932 XXXY= 3.0179 XXXZ= 1.2611 YYYX= -0.5031 YYYZ= -0.7883 ZZZX= 3.4021 ZZZY= -2.4043 XXYY= -147.2719 XXZZ= -110.4092 YYZZ= -83.5275 XXYZ= -2.1838 YYXZ= 0.7734 ZZXY= 0.8671 N-N= 3.550456153898D+02 E-N=-3.001539456405D+03 KE= 9.641730242094D+02 Exact polarizability: 82.171 3.351 74.446 0.970 -0.040 45.013 Approx polarizability: 134.540 15.244 130.957 1.413 1.168 70.903 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000160042 0.000948183 -0.000056188 2 6 0.000198504 0.000045108 -0.000030925 3 16 -0.000215143 0.000455915 0.000061802 4 6 0.000053206 -0.001234030 -0.000129168 5 7 0.000335232 0.001818486 -0.000071743 6 6 -0.000471082 -0.002072307 0.000232659 7 1 0.000046251 0.000022095 0.000029858 8 1 0.000091408 0.000032163 0.000027305 9 1 -0.000120688 0.000054560 -0.000093942 10 1 -0.000066728 -0.000103085 -0.000076363 11 1 -0.000011001 0.000032914 0.000106704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072307 RMS 0.000573109 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. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.0456153898 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 355.0456153898 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. SCF Done: E(RB+HF-LYP) = -968.433067631 A.U. after 10 cycles Convg = 0.5898D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 67.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90097 -88.88660 -14.34220 -10.26468 -10.26101 Alpha occ. eigenvalues -- -10.25191 -7.96329 -7.94842 -5.92791 -5.92426 Alpha occ. eigenvalues -- -5.91860 -5.91327 -5.91027 -5.90270 -0.93953 Alpha occ. eigenvalues -- -0.82168 -0.78298 -0.67918 -0.65151 -0.54981 Alpha occ. eigenvalues -- -0.49037 -0.47769 -0.45751 -0.42299 -0.40334 Alpha occ. eigenvalues -- -0.38994 -0.35660 -0.31962 -0.25903 -0.25016 Alpha occ. eigenvalues -- -0.23481 Alpha virt. eigenvalues -- -0.01584 -0.00185 0.03284 0.06228 0.08813 Alpha virt. eigenvalues -- 0.09308 0.11536 0.13894 0.14084 0.16156 Alpha virt. eigenvalues -- 0.20812 0.27656 0.33924 0.34722 0.35459 Alpha virt. eigenvalues -- 0.37747 0.38493 0.38811 0.41040 0.42767 Alpha virt. eigenvalues -- 0.47387 0.51113 0.54169 0.55713 0.59863 Alpha virt. eigenvalues -- 0.62218 0.65657 0.68812 0.74076 0.75889 Alpha virt. eigenvalues -- 0.78337 0.79848 0.82858 0.84024 0.84614 Alpha virt. eigenvalues -- 0.86837 0.87201 0.88169 0.91774 0.92600 Alpha virt. eigenvalues -- 0.94298 0.95804 0.98004 1.00269 1.01368 Alpha virt. eigenvalues -- 1.04640 1.06270 1.12190 1.26171 1.35865 Alpha virt. eigenvalues -- 1.45905 1.52254 1.53318 1.65773 1.71017 Alpha virt. eigenvalues -- 1.74218 1.75017 1.89381 1.97673 2.02920 Alpha virt. eigenvalues -- 2.09655 2.13774 2.15669 2.18222 2.23347 Alpha virt. eigenvalues -- 2.27607 2.30954 2.47605 2.51031 2.83853 Alpha virt. eigenvalues -- 2.89991 3.84264 3.92220 3.95431 4.15362 Alpha virt. eigenvalues -- 4.20282 4.30771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.630892 0.226493 -0.032331 -0.026743 -0.054930 0.253657 2 C 0.226493 5.425471 0.227274 -0.016983 -0.007730 -0.009874 3 S -0.032331 0.227274 15.681564 0.243023 -0.044910 -0.015073 4 C -0.026743 -0.016983 0.243023 5.150286 0.283557 -0.072174 5 N -0.054930 -0.007730 -0.044910 0.283557 6.676834 0.580580 6 C 0.253657 -0.009874 -0.015073 -0.072174 0.580580 4.985515 7 H -0.037026 0.368200 -0.031660 0.002510 -0.000163 0.001671 8 H -0.000330 0.003125 -0.048557 0.384275 -0.043565 0.004008 9 H -0.075959 0.002491 -0.001118 0.007319 -0.044000 0.371171 10 H -0.050559 0.357515 -0.047864 -0.004487 0.000746 -0.001963 11 H 0.002779 -0.006568 -0.041053 0.353749 -0.040878 -0.002940 7 8 9 10 11 1 S -0.037026 -0.000330 -0.075959 -0.050559 0.002779 2 C 0.368200 0.003125 0.002491 0.357515 -0.006568 3 S -0.031660 -0.048557 -0.001118 -0.047864 -0.041053 4 C 0.002510 0.384275 0.007319 -0.004487 0.353749 5 N -0.000163 -0.043565 -0.044000 0.000746 -0.040878 6 C 0.001671 0.004008 0.371171 -0.001963 -0.002940 7 H 0.518022 -0.000070 -0.000065 -0.029384 0.000022 8 H -0.000070 0.532053 0.000005 0.000053 -0.032360 9 H -0.000065 0.000005 0.552007 -0.000059 -0.000387 10 H -0.029384 0.000053 -0.000059 0.560868 0.003920 11 H 0.000022 -0.032360 -0.000387 0.003920 0.573725 Mulliken atomic charges: 1 1 S 0.164057 2 C -0.569413 3 S 0.110703 4 C -0.304333 5 N -0.305540 6 C -0.094577 7 H 0.207941 8 H 0.201362 9 H 0.188595 10 H 0.211215 11 H 0.189991 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.164057 2 C -0.150257 3 S 0.110703 4 C 0.087021 5 N -0.305540 6 C 0.094018 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.279890 2 C 0.180908 3 S -0.213539 4 C 0.449870 5 N -0.647605 6 C 0.558359 7 H 0.023829 8 H 0.000191 9 H 0.010251 10 H -0.046229 11 H -0.036145 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.279890 2 C 0.158508 3 S -0.213539 4 C 0.413916 5 N -0.647605 6 C 0.568609 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 766.7042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1087 Y= -0.3906 Z= 1.3469 Tot= 1.4066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1822 YY= -49.4601 ZZ= -50.6259 XY= 0.6855 XZ= 1.4208 YZ= -1.0548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0928 YY= 0.6293 ZZ= -0.5365 XY= 0.6855 XZ= 1.4208 YZ= -1.0548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4938 YYY= -17.4451 ZZZ= 5.5924 XYY= -3.6534 XXY= 15.9835 XXZ= -2.6103 XZZ= 1.8513 YZZ= 1.0211 YYZ= -0.1474 XYZ= 1.9258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.0815 YYYY= -413.1533 ZZZZ= -94.7214 XXXY= 2.9370 XXXZ= 1.5869 YYYX= -0.6282 YYYZ= -0.7742 ZZZX= 3.5976 ZZZY= -2.2683 XXYY= -146.8634 XXZZ= -110.4871 YYZZ= -83.6242 XXYZ= -2.4056 YYXZ= 1.0807 ZZXY= 0.9402 N-N= 3.550456153898D+02 E-N=-3.001540719186D+03 KE= 9.641747236710D+02 Exact polarizability: 82.201 3.251 74.521 0.924 0.026 45.050 Approx polarizability: 134.713 14.858 130.775 1.361 1.257 70.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013597 -0.001022483 0.000034834 2 6 -0.000257976 0.000186867 -0.000121621 3 16 0.000027102 -0.000414487 0.000036461 4 6 0.000082137 0.000993204 0.000103412 5 7 -0.000469944 -0.001610476 -0.000116450 6 6 0.000574675 0.002069539 -0.000063450 7 1 0.000039316 -0.000095504 0.000017801 8 1 -0.000129798 -0.000068858 0.000023974 9 1 0.000089861 -0.000133510 0.000107079 10 1 0.000049214 0.000075214 0.000102048 11 1 0.000009010 0.000020494 -0.000124088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069539 RMS 0.000547477 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. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.0456153898 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 355.0456153898 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. SCF Done: E(RB+HF-LYP) = -968.432570202 A.U. after 10 cycles Convg = 0.6009D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 67.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90084 -88.88560 -14.34367 -10.26642 -10.25958 Alpha occ. eigenvalues -- -10.25385 -7.96309 -7.94735 -5.92770 -5.92405 Alpha occ. eigenvalues -- -5.91841 -5.91221 -5.90922 -5.90157 -0.94118 Alpha occ. eigenvalues -- -0.82092 -0.78371 -0.67975 -0.65141 -0.55113 Alpha occ. eigenvalues -- -0.49065 -0.47857 -0.45850 -0.42345 -0.40252 Alpha occ. eigenvalues -- -0.39085 -0.35686 -0.31954 -0.26003 -0.25004 Alpha occ. eigenvalues -- -0.23441 Alpha virt. eigenvalues -- -0.01707 -0.00102 0.03351 0.06275 0.08863 Alpha virt. eigenvalues -- 0.09483 0.11482 0.13675 0.13892 0.15798 Alpha virt. eigenvalues -- 0.20680 0.27686 0.34130 0.34914 0.35518 Alpha virt. eigenvalues -- 0.37776 0.38600 0.38969 0.41201 0.43031 Alpha virt. eigenvalues -- 0.47344 0.51143 0.54120 0.55578 0.59582 Alpha virt. eigenvalues -- 0.62045 0.65715 0.68630 0.73985 0.75764 Alpha virt. eigenvalues -- 0.78387 0.79776 0.82770 0.83978 0.84463 Alpha virt. eigenvalues -- 0.86690 0.87187 0.88053 0.91752 0.92515 Alpha virt. eigenvalues -- 0.94271 0.95829 0.97898 1.00240 1.01403 Alpha virt. eigenvalues -- 1.04608 1.06352 1.11916 1.26163 1.35806 Alpha virt. eigenvalues -- 1.45743 1.52082 1.53146 1.65594 1.71120 Alpha virt. eigenvalues -- 1.74311 1.74859 1.89196 1.97494 2.02779 Alpha virt. eigenvalues -- 2.09712 2.13652 2.15647 2.18128 2.23485 Alpha virt. eigenvalues -- 2.27426 2.30761 2.47396 2.50834 2.83635 Alpha virt. eigenvalues -- 2.89795 3.84272 3.92110 3.95437 4.15288 Alpha virt. eigenvalues -- 4.20342 4.30579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.615403 0.225962 -0.031363 -0.026025 -0.054851 0.257777 2 C 0.225962 5.427429 0.228253 -0.016356 -0.008103 -0.009487 3 S -0.031363 0.228253 15.658995 0.245712 -0.044828 -0.014531 4 C -0.026025 -0.016356 0.245712 5.151894 0.281527 -0.072733 5 N -0.054851 -0.008103 -0.044828 0.281527 6.691353 0.578659 6 C 0.257777 -0.009487 -0.014531 -0.072733 0.578659 4.985359 7 H -0.036137 0.369860 -0.031033 0.002503 -0.000164 0.001648 8 H -0.000332 0.003150 -0.047931 0.384201 -0.043709 0.004004 9 H -0.075398 0.002517 -0.001078 0.007287 -0.044829 0.370428 10 H -0.051418 0.355821 -0.048212 -0.004704 0.000752 -0.001986 11 H 0.002887 -0.006706 -0.041544 0.351736 -0.042519 -0.003125 7 8 9 10 11 1 S -0.036137 -0.000332 -0.075398 -0.051418 0.002887 2 C 0.369860 0.003150 0.002517 0.355821 -0.006706 3 S -0.031033 -0.047931 -0.001078 -0.048212 -0.041544 4 C 0.002503 0.384201 0.007287 -0.004704 0.351736 5 N -0.000164 -0.043709 -0.044829 0.000752 -0.042519 6 C 0.001648 0.004004 0.370428 -0.001986 -0.003125 7 H 0.503475 -0.000068 -0.000064 -0.029048 0.000021 8 H -0.000068 0.536140 0.000002 0.000048 -0.033984 9 H -0.000064 0.000002 0.557646 -0.000061 -0.000398 10 H -0.029048 0.000048 -0.000061 0.569926 0.004115 11 H 0.000021 -0.033984 -0.000398 0.004115 0.590092 Mulliken atomic charges: 1 1 S 0.173495 2 C -0.572339 3 S 0.127561 4 C -0.305042 5 N -0.313287 6 C -0.096014 7 H 0.219007 8 H 0.198479 9 H 0.183949 10 H 0.204768 11 H 0.179425 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.173495 2 C -0.148565 3 S 0.127561 4 C 0.072861 5 N -0.313287 6 C 0.087935 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.271995 2 C 0.179294 3 S -0.196378 4 C 0.448932 5 N -0.657969 6 C 0.560763 7 H 0.033396 8 H -0.003472 9 H 0.005548 10 H -0.051233 11 H -0.046886 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.271995 2 C 0.161456 3 S -0.196378 4 C 0.398574 5 N -0.657969 6 C 0.566312 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 766.7012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1291 Y= -0.7483 Z= 1.1303 Tot= 1.3617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1170 YY= -49.4700 ZZ= -50.6771 XY= 0.6406 XZ= 1.3375 YZ= -1.0301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0290 YY= 0.6180 ZZ= -0.5890 XY= 0.6406 XZ= 1.3375 YZ= -1.0301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4567 YYY= -19.2532 ZZZ= 5.0059 XYY= -3.6767 XXY= 15.1571 XXZ= -3.0571 XZZ= 1.7708 YZZ= 0.7633 YYZ= -0.4836 XYZ= 1.8790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -543.5543 YYYY= -413.0461 ZZZZ= -95.0827 XXXY= 2.7983 XXXZ= 1.2789 YYYX= -0.7144 YYYZ= -0.7642 ZZZX= 3.2824 ZZZY= -2.1982 XXYY= -146.8502 XXZZ= -110.4565 YYZZ= -83.7603 XXYZ= -2.2971 YYXZ= 0.8414 ZZXY= 0.7458 N-N= 3.550456153898D+02 E-N=-3.001531016544D+03 KE= 9.641749624433D+02 Exact polarizability: 82.112 3.324 74.444 0.975 -0.026 45.136 Approx polarizability: 134.508 15.077 130.810 1.404 1.189 71.088 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004297 -0.000060326 0.000100651 2 6 0.000034694 0.000307170 -0.000247051 3 16 0.000046787 0.000007496 0.000185492 4 6 -0.000003080 -0.000444136 -0.000507593 5 7 -0.000071197 0.000271234 0.000453743 6 6 0.000002702 0.000026687 0.000031731 7 1 0.000066275 -0.000000123 -0.000148037 8 1 -0.000066794 -0.000053007 -0.000091356 9 1 0.000048381 -0.000098994 -0.000178452 10 1 -0.000030600 -0.000048174 0.000187819 11 1 -0.000022870 0.000092172 0.000213052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507593 RMS 0.000184805 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. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.0456153898 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 355.0456153898 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. SCF Done: E(RB+HF-LYP) = -968.434572740 A.U. after 10 cycles Convg = 0.5998D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 67.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90074 -88.88586 -14.34375 -10.26661 -10.25815 Alpha occ. eigenvalues -- -10.25258 -7.96302 -7.94769 -5.92762 -5.92398 Alpha occ. eigenvalues -- -5.91835 -5.91251 -5.90956 -5.90196 -0.94102 Alpha occ. eigenvalues -- -0.82030 -0.78340 -0.67902 -0.65098 -0.55034 Alpha occ. eigenvalues -- -0.48955 -0.47820 -0.45644 -0.42316 -0.40207 Alpha occ. eigenvalues -- -0.39045 -0.35714 -0.31960 -0.26021 -0.25007 Alpha occ. eigenvalues -- -0.23470 Alpha virt. eigenvalues -- -0.01701 -0.00121 0.03326 0.06311 0.09072 Alpha virt. eigenvalues -- 0.09452 0.11887 0.13698 0.13909 0.16183 Alpha virt. eigenvalues -- 0.20807 0.27550 0.34015 0.34724 0.35645 Alpha virt. eigenvalues -- 0.37813 0.38565 0.38938 0.41215 0.42685 Alpha virt. eigenvalues -- 0.47373 0.51235 0.54170 0.55603 0.59692 Alpha virt. eigenvalues -- 0.62048 0.65745 0.68732 0.74006 0.75827 Alpha virt. eigenvalues -- 0.78400 0.79934 0.82766 0.84280 0.84601 Alpha virt. eigenvalues -- 0.86689 0.87429 0.88122 0.91800 0.92575 Alpha virt. eigenvalues -- 0.94262 0.95798 0.97965 1.00239 1.01469 Alpha virt. eigenvalues -- 1.04603 1.06364 1.11935 1.26207 1.35857 Alpha virt. eigenvalues -- 1.45782 1.52106 1.53221 1.65641 1.71232 Alpha virt. eigenvalues -- 1.74427 1.74879 1.89234 1.97525 2.02865 Alpha virt. eigenvalues -- 2.09822 2.13759 2.15746 2.18188 2.23647 Alpha virt. eigenvalues -- 2.27464 2.30833 2.47421 2.50843 2.83643 Alpha virt. eigenvalues -- 2.89814 3.84279 3.92122 3.95411 4.15315 Alpha virt. eigenvalues -- 4.20437 4.30675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.618767 0.227391 -0.033249 -0.025854 -0.054914 0.257958 2 C 0.227391 5.422861 0.228288 -0.017134 -0.007700 -0.009755 3 S -0.033249 0.228288 15.678172 0.244860 -0.046070 -0.014788 4 C -0.025854 -0.017134 0.244860 5.149049 0.283242 -0.072844 5 N -0.054914 -0.007700 -0.046070 0.283242 6.689727 0.579536 6 C 0.257958 -0.009755 -0.014788 -0.072844 0.579536 4.984503 7 H -0.036526 0.368716 -0.031251 0.002484 -0.000153 0.001675 8 H -0.000306 0.003161 -0.048792 0.382618 -0.044061 0.003995 9 H -0.075909 0.002536 -0.001140 0.007314 -0.045378 0.369633 10 H -0.048954 0.359375 -0.046233 -0.004590 0.000759 -0.002106 11 H 0.002669 -0.006420 -0.040024 0.355709 -0.040997 -0.002834 7 8 9 10 11 1 S -0.036526 -0.000306 -0.075909 -0.048954 0.002669 2 C 0.368716 0.003161 0.002536 0.359375 -0.006420 3 S -0.031251 -0.048792 -0.001140 -0.046233 -0.040024 4 C 0.002484 0.382618 0.007314 -0.004590 0.355709 5 N -0.000153 -0.044061 -0.045378 0.000759 -0.040997 6 C 0.001675 0.003995 0.369633 -0.002106 -0.002834 7 H 0.507439 -0.000070 -0.000065 -0.027545 0.000023 8 H -0.000070 0.543196 -0.000001 0.000055 -0.032468 9 H -0.000065 -0.000001 0.563835 -0.000061 -0.000387 10 H -0.027545 0.000055 -0.000061 0.543776 0.003794 11 H 0.000023 -0.032468 -0.000387 0.003794 0.564247 Mulliken atomic charges: 1 1 S 0.168927 2 C -0.571318 3 S 0.110225 4 C -0.304854 5 N -0.313991 6 C -0.094973 7 H 0.215272 8 H 0.192672 9 H 0.179622 10 H 0.221730 11 H 0.196689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.168927 2 C -0.134316 3 S 0.110225 4 C 0.084506 5 N -0.313991 6 C 0.084649 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.275809 2 C 0.178074 3 S -0.211216 4 C 0.446066 5 N -0.656774 6 C 0.560359 7 H 0.031418 8 H -0.007359 9 H 0.001340 10 H -0.035222 11 H -0.030876 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.275809 2 C 0.174270 3 S -0.211216 4 C 0.407831 5 N -0.656774 6 C 0.561699 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 766.7111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1200 Y= -0.7484 Z= 1.5629 Tot= 1.7370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2673 YY= -49.4831 ZZ= -50.5270 XY= 0.7347 XZ= 1.4281 YZ= -1.0792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1748 YY= 0.6094 ZZ= -0.4346 XY= 0.7347 XZ= 1.4281 YZ= -1.0792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3978 YYY= -19.2708 ZZZ= 6.1560 XYY= -3.6384 XXY= 15.1658 XXZ= -2.1401 XZZ= 1.8784 YZZ= 0.7516 YYZ= 0.2235 XYZ= 1.9235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.9013 YYYY= -413.3758 ZZZZ= -94.1457 XXXY= 3.1551 XXXZ= 1.5690 YYYX= -0.4179 YYYZ= -0.7970 ZZZX= 3.7148 ZZZY= -2.4732 XXYY= -147.2737 XXZZ= -110.4435 YYZZ= -83.3922 XXYZ= -2.2937 YYXZ= 1.0118 ZZXY= 1.0596 N-N= 3.550456153898D+02 E-N=-3.001549207888D+03 KE= 9.641727609897D+02 Exact polarizability: 82.254 3.278 74.511 0.919 0.011 44.929 Approx polarizability: 134.731 15.017 130.881 1.371 1.235 70.793 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000156903 0.000003777 -0.000123017 2 6 -0.000100011 -0.000084587 0.000074088 3 16 -0.000240824 0.000062993 -0.000094951 4 6 0.000144483 0.000181373 0.000455897 5 7 -0.000075092 -0.000088524 -0.000640232 6 6 0.000102042 -0.000032581 0.000132938 7 1 0.000021757 -0.000038312 0.000198325 8 1 0.000020864 0.000005812 0.000145459 9 1 -0.000067226 0.000005604 0.000191792 10 1 0.000014371 0.000023035 -0.000135357 11 1 0.000022733 -0.000038590 -0.000204942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640232 RMS 0.000175363 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= 8.3503067549D-04 Isotropic polarizability= 67.23 Bohr**3. 1 2 3 1 0.821863D+02 2 0.330060D+01 0.744782D+02 3 0.946652D+00 -0.752706D-02 0.450315D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.2558616104D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.2965653845D-03 Max difference in off-diagonal hyperpolarizabilities= 9.8713599105D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.444293D+02 K= 2 block: 1 2 1 -0.798033D+01 2 0.265257D+02 -0.197550D+02 K= 3 block: 1 2 3 1 -0.375812D+02 2 0.120950D+02 -0.176875D+02 3 0.146397D+02 -0.976379D+01 0.546700D+02 Full mass-weighted force constant matrix: Low frequencies --- -16.3648 -6.9193 0.0032 0.0035 0.0039 15.1134 Low frequencies --- 106.0506 215.7010 330.7865 Diagonal vibrational polarizability: 3.9606968 11.9802138 2.9217518 Diagonal vibrational hyperpolarizability: 2.0667876 31.2011695 1.8429184 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 -- 106.0068 215.7002 330.7863 Red. masses -- 2.7534 2.6569 8.2196 Frc consts -- 0.0182 0.0728 0.5299 IR Inten -- 2.4886 1.7727 2.2548 Raman Activ -- 0.4632 2.2715 8.3756 Depolar (P) -- 0.6479 0.5184 0.5929 Depolar (U) -- 0.7863 0.6828 0.7444 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.13 -0.04 0.02 0.02 0.26 -0.04 -0.03 2 6 0.02 -0.10 -0.13 -0.04 -0.12 -0.18 -0.04 -0.29 0.08 3 16 0.01 0.04 -0.01 0.07 -0.03 0.11 -0.30 0.04 0.03 4 6 -0.07 -0.04 0.15 0.03 0.08 -0.15 -0.03 0.09 -0.04 5 7 0.03 0.01 -0.15 -0.03 0.03 -0.04 0.03 0.23 0.02 6 6 0.03 0.00 -0.14 -0.04 0.02 0.09 0.14 0.02 -0.03 7 1 -0.01 -0.02 -0.38 -0.04 -0.01 -0.51 -0.01 -0.19 -0.26 8 1 0.07 -0.02 0.47 -0.05 0.02 -0.39 0.00 -0.12 -0.25 9 1 0.06 -0.04 -0.34 -0.08 0.03 0.24 0.02 -0.15 -0.07 10 1 0.05 -0.36 -0.13 -0.13 -0.46 -0.17 -0.07 -0.60 0.08 11 1 -0.40 -0.19 0.19 0.20 0.30 -0.17 0.14 0.21 -0.06 4 5 6 A A A Frequencies -- 360.9292 459.2531 584.0493 Red. masses -- 5.7476 3.9886 9.6353 Frc consts -- 0.4411 0.4956 1.9365 IR Inten -- 3.5937 8.2716 2.5085 Raman Activ -- 8.7793 2.6222 18.4215 Depolar (P) -- 0.7451 0.5433 0.1261 Depolar (U) -- 0.8539 0.7041 0.2239 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.10 -0.02 0.02 0.07 0.06 0.21 0.18 0.01 2 6 0.07 -0.02 0.04 0.03 -0.02 -0.01 -0.02 0.21 -0.09 3 16 0.08 -0.17 -0.03 0.04 -0.07 -0.02 -0.10 0.13 0.08 4 6 -0.27 -0.08 -0.02 -0.04 0.04 -0.01 -0.03 -0.25 -0.07 5 7 -0.16 0.13 -0.07 -0.13 0.01 0.29 -0.06 -0.48 -0.04 6 6 -0.19 0.14 0.13 -0.03 -0.02 -0.31 -0.14 -0.24 0.03 7 1 -0.13 -0.03 0.14 -0.08 0.00 -0.06 -0.09 0.31 -0.37 8 1 -0.14 -0.04 0.29 -0.24 0.07 -0.38 -0.17 -0.17 -0.27 9 1 -0.29 0.08 0.30 0.03 -0.06 -0.61 -0.07 -0.13 0.04 10 1 0.09 0.07 0.04 0.06 -0.07 -0.02 -0.06 -0.12 -0.08 11 1 -0.54 -0.28 0.01 0.40 0.11 -0.07 0.16 0.01 -0.09 7 8 9 A A A Frequencies -- 667.2319 686.1826 729.6643 Red. masses -- 5.8575 7.1785 6.5532 Frc consts -- 1.5364 1.9914 2.0556 IR Inten -- 13.4013 5.9713 10.1046 Raman Activ -- 3.8719 6.6166 5.5584 Depolar (P) -- 0.7337 0.0622 0.4428 Depolar (U) -- 0.8464 0.1171 0.6138 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.02 -0.04 -0.05 0.19 -0.07 -0.07 0.04 -0.04 2 6 0.23 -0.23 0.17 -0.01 -0.37 0.30 0.53 0.06 -0.09 3 16 0.02 0.14 0.04 0.07 0.02 -0.10 -0.16 -0.13 0.04 4 6 -0.07 -0.35 -0.15 0.01 0.24 0.10 0.05 0.18 0.12 5 7 0.03 -0.02 0.05 -0.03 -0.16 -0.07 0.01 -0.09 -0.05 6 6 -0.05 0.23 -0.08 0.00 -0.23 0.10 -0.07 0.04 0.04 7 1 0.27 -0.18 0.02 -0.13 -0.32 0.18 0.56 0.08 -0.17 8 1 -0.06 -0.37 -0.19 -0.04 0.28 0.04 0.02 0.11 -0.03 9 1 -0.01 0.34 0.08 0.03 -0.22 -0.04 0.04 0.14 -0.09 10 1 0.18 -0.26 0.18 -0.06 -0.33 0.30 0.34 -0.02 -0.08 11 1 0.06 -0.22 -0.16 0.02 0.24 0.10 0.09 0.23 0.12 10 11 12 A A A Frequencies -- 778.1778 843.3422 879.9594 Red. masses -- 3.8049 1.4838 1.5246 Frc consts -- 1.3575 0.6218 0.6955 IR Inten -- 59.9476 6.7873 37.9938 Raman Activ -- 3.3872 0.9974 4.8403 Depolar (P) -- 0.0530 0.7475 0.7493 Depolar (U) -- 0.1007 0.8555 0.8567 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.08 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.02 2 6 0.10 -0.02 -0.11 0.02 0.09 0.11 0.02 0.05 0.04 3 16 -0.01 0.01 0.05 0.00 -0.02 0.00 0.01 0.00 -0.01 4 6 -0.13 -0.08 -0.10 0.03 0.02 -0.09 0.00 -0.07 0.02 5 7 -0.01 0.17 0.04 -0.01 0.03 0.05 -0.02 0.09 -0.04 6 6 0.19 -0.30 0.02 0.03 -0.06 -0.04 -0.01 -0.04 0.15 7 1 0.18 -0.17 0.35 0.09 0.27 -0.48 -0.02 0.14 -0.20 8 1 -0.01 -0.18 0.00 0.11 0.19 0.30 -0.06 -0.11 -0.15 9 1 0.04 -0.42 0.25 -0.02 -0.04 0.24 0.14 -0.21 -0.84 10 1 0.05 0.47 -0.12 -0.08 -0.50 0.13 0.01 -0.20 0.05 11 1 -0.16 -0.18 -0.10 -0.24 -0.35 -0.07 0.19 -0.03 -0.01 13 14 15 A A A Frequencies -- 967.3457 990.0582 1168.1765 Red. masses -- 1.8756 3.0302 1.0548 Frc consts -- 1.0341 1.7500 0.8481 IR Inten -- 18.1461 19.6528 4.5910 Raman Activ -- 2.8890 1.7147 7.4361 Depolar (P) -- 0.5760 0.6833 0.7297 Depolar (U) -- 0.7310 0.8118 0.8437 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.01 0.03 0.01 0.01 0.01 0.01 2 6 0.01 0.05 0.05 -0.01 -0.08 -0.05 -0.02 0.00 0.00 3 16 0.01 -0.01 -0.03 -0.02 0.01 0.03 0.01 -0.01 -0.02 4 6 0.06 -0.10 0.16 0.33 -0.06 -0.03 -0.03 -0.01 0.03 5 7 -0.05 0.10 -0.07 -0.13 0.08 -0.02 0.01 0.00 -0.01 6 6 -0.02 -0.06 -0.07 -0.16 -0.02 -0.02 0.01 0.02 0.00 7 1 -0.07 0.13 -0.17 0.16 -0.19 0.22 0.71 -0.06 -0.04 8 1 -0.06 -0.28 -0.30 0.38 0.16 0.35 -0.14 0.08 -0.07 9 1 -0.22 -0.08 0.58 -0.29 -0.21 -0.14 -0.03 -0.03 0.01 10 1 0.06 -0.18 0.05 -0.06 0.23 -0.05 -0.66 0.06 0.05 11 1 0.34 0.37 0.14 0.03 -0.46 0.00 0.13 -0.05 0.01 16 17 18 A A A Frequencies -- 1238.2016 1261.6657 1336.9059 Red. masses -- 1.1402 1.0946 1.1782 Frc consts -- 1.0300 1.0266 1.2407 IR Inten -- 1.7043 17.1631 18.0224 Raman Activ -- 3.7067 7.8993 8.2257 Depolar (P) -- 0.5615 0.6903 0.6537 Depolar (U) -- 0.7192 0.8168 0.7906 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.09 -0.01 -0.01 0.05 0.00 0.00 0.04 -0.01 -0.01 3 16 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 4 6 -0.02 0.03 0.02 0.03 -0.01 -0.03 0.04 -0.10 -0.01 5 7 0.01 0.01 -0.02 -0.01 0.00 0.04 -0.01 0.02 -0.01 6 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.04 0.00 0.01 7 1 -0.58 0.04 0.05 -0.17 0.03 -0.01 -0.24 0.01 0.02 8 1 -0.04 -0.02 -0.08 0.33 -0.37 0.09 -0.43 0.74 0.12 9 1 0.06 0.11 0.07 0.01 -0.01 -0.10 0.05 0.02 0.00 10 1 -0.55 0.05 0.04 -0.49 0.03 0.04 -0.16 0.04 0.01 11 1 0.31 -0.46 -0.04 -0.42 0.53 0.04 -0.13 0.36 0.03 19 20 21 A A A Frequencies -- 1400.6959 1475.3023 1490.5401 Red. masses -- 1.1633 1.0818 1.0861 Frc consts -- 1.3448 1.3873 1.4217 IR Inten -- 10.8498 0.6004 5.2480 Raman Activ -- 6.3062 25.1930 21.0806 Depolar (P) -- 0.6844 0.7496 0.4541 Depolar (U) -- 0.8126 0.8569 0.6246 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.06 -0.04 0.00 -0.03 0.02 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.03 0.00 0.01 0.06 0.02 0.03 5 7 0.06 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.02 0.08 0.00 0.01 0.00 0.00 0.02 0.01 0.00 7 1 -0.12 0.01 0.04 0.04 -0.18 0.62 -0.02 0.08 -0.26 8 1 -0.03 0.03 -0.01 -0.10 -0.01 -0.25 -0.24 -0.05 -0.60 9 1 -0.61 -0.77 -0.02 0.04 0.04 0.00 0.00 -0.02 -0.01 10 1 -0.04 -0.06 0.01 -0.06 -0.65 0.00 0.02 0.28 0.00 11 1 0.01 -0.01 -0.01 -0.25 -0.11 0.03 -0.58 -0.27 0.09 22 23 24 A A A Frequencies -- 1710.4953 3053.1536 3093.9773 Red. masses -- 8.4537 1.0651 1.0585 Frc consts -- 14.5728 5.8498 5.9700 IR Inten -- 138.2058 27.1857 10.3942 Raman Activ -- 11.3401 129.9943 103.9406 Depolar (P) -- 0.1109 0.1646 0.1366 Depolar (U) -- 0.1997 0.2826 0.2404 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.02 0.03 0.01 0.06 0.00 0.00 0.00 5 7 0.51 0.16 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.51 -0.24 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.04 0.04 0.00 0.01 0.00 0.05 0.52 0.19 8 1 -0.27 0.26 -0.18 -0.26 -0.17 0.16 -0.02 -0.01 0.01 9 1 -0.21 0.23 -0.07 -0.02 0.02 -0.01 0.00 0.00 0.00 10 1 0.07 -0.04 -0.01 0.00 0.00 -0.01 -0.06 -0.04 -0.83 11 1 -0.27 0.09 0.04 -0.10 0.04 -0.93 0.00 0.00 0.02 25 26 27 A A A Frequencies -- 3118.7792 3140.1332 3159.6026 Red. masses -- 1.0998 1.0900 1.1087 Frc consts -- 6.3027 6.3327 6.5212 IR Inten -- 10.3973 18.7041 0.7315 Raman Activ -- 112.4579 153.7135 73.2860 Depolar (P) -- 0.5728 0.3346 0.7082 Depolar (U) -- 0.7284 0.5014 0.8291 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.07 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.07 0.05 -0.02 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.03 0.01 0.08 0.79 0.26 8 1 0.72 0.47 -0.37 -0.03 -0.02 0.02 0.01 0.01 0.00 9 1 0.03 -0.02 0.01 0.77 -0.58 0.22 -0.03 0.03 -0.01 10 1 0.00 0.00 -0.03 0.00 0.00 0.03 0.04 0.01 0.54 11 1 -0.05 0.00 -0.33 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 118.98634 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 517.10462 731.134271163.35463 X 0.99953 0.02748 0.01391 Y -0.02729 0.99954 -0.01353 Z -0.01428 0.01315 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16750 0.11846 0.07445 Rotational constants (GHZ): 3.49009 2.46841 1.55133 Zero-point vibrational energy 210819.8 (Joules/Mol) 50.38714 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.52 310.34 475.93 519.30 660.76 (Kelvin) 840.32 960.00 987.26 1049.82 1119.62 1213.38 1266.06 1391.79 1424.47 1680.74 1781.49 1815.25 1923.51 2015.29 2122.63 2144.55 2461.02 4392.80 4451.54 4487.22 4517.95 4545.96 Zero-point correction= 0.080297 (Hartree/Particle) Thermal correction to Energy= 0.086259 Thermal correction to Enthalpy= 0.087203 Thermal correction to Gibbs Free Energy= 0.049832 Sum of electronic and zero-point Energies= -968.353194 Sum of electronic and thermal Energies= -968.347232 Sum of electronic and thermal Enthalpies= -968.346288 Sum of electronic and thermal Free Energies= -968.383659 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.128 21.426 78.655 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.236 Rotational 0.889 2.981 27.578 Vibrational 52.351 15.464 10.841 Vibration 1 0.605 1.944 3.341 Vibration 2 0.645 1.817 1.995 Vibration 3 0.713 1.614 1.256 Vibration 4 0.735 1.553 1.118 Vibration 5 0.817 1.340 0.768 Vibration 6 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.119959D-22 -22.920966 -52.777475 Total V=0 0.103043D+15 14.013020 32.266171 Vib (Bot) 0.990473D-36 -36.004157 -82.902636 Vib (Bot) 1 0.193367D+01 0.286383 0.659422 Vib (Bot) 2 0.918669D+00 -0.036841 -0.084829 Vib (Bot) 3 0.564582D+00 -0.248273 -0.571670 Vib (Bot) 4 0.507515D+00 -0.294551 -0.678228 Vib (Bot) 5 0.370587D+00 -0.431110 -0.992668 Vib (Bot) 6 0.259847D+00 -0.585282 -1.347661 Vib (V=0) 0.850803D+01 0.929829 2.141010 Vib (V=0) 1 0.249727D+01 0.397466 0.915199 Vib (V=0) 2 0.154592D+01 0.189188 0.435621 Vib (V=0) 3 0.125416D+01 0.098352 0.226463 Vib (V=0) 4 0.121244D+01 0.083661 0.192636 Vib (V=0) 5 0.112236D+01 0.050133 0.115435 Vib (V=0) 6 0.106349D+01 0.026733 0.061556 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.510153D+08 7.707701 17.747637 Rotational 0.237405D+06 5.375490 12.377524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031891 -0.000019084 0.000074024 2 6 0.000092108 0.000004989 -0.000103520 3 16 -0.000063498 0.000056729 -0.000081005 4 6 -0.000028874 -0.000089366 0.000117762 5 7 0.000065294 -0.000022760 -0.000133109 6 6 -0.000017247 0.000068561 0.000068812 7 1 -0.000000647 0.000011645 0.000052905 8 1 -0.000043742 0.000005102 0.000001084 9 1 -0.000038768 -0.000023933 0.000018317 10 1 -0.000017331 0.000000698 0.000001934 11 1 0.000020814 0.000007419 -0.000017204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133109 RMS 0.000055920 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000032( 1) -0.000019( 12) 0.000074( 23) 2 C 0.000092( 2) 0.000005( 13) -0.000104( 24) 3 S -0.000063( 3) 0.000057( 14) -0.000081( 25) 4 C -0.000029( 4) -0.000089( 15) 0.000118( 26) 5 N 0.000065( 5) -0.000023( 16) -0.000133( 27) 6 C -0.000017( 6) 0.000069( 17) 0.000069( 28) 7 H -0.000001( 7) 0.000012( 18) 0.000053( 29) 8 H -0.000044( 8) 0.000005( 19) 0.000001( 30) 9 H -0.000039( 9) -0.000024( 20) 0.000018( 31) 10 H -0.000017( 10) 0.000001( 21) 0.000002( 32) 11 H 0.000021( 11) 0.000007( 22) -0.000017( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000133109 RMS 0.000055920 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 --- 0.00191 0.00539 0.02020 0.04755 0.04994 Eigenvalues --- 0.05124 0.05613 0.06272 0.07858 0.09194 Eigenvalues --- 0.10570 0.12197 0.12657 0.13082 0.17278 Eigenvalues --- 0.18288 0.25324 0.28589 0.31669 0.37154 Eigenvalues --- 0.47334 0.66383 0.67081 0.76303 0.79975 Eigenvalues --- 0.87451 1.48488 Angle between quadratic step and forces= 63.88 degrees. Linear search not attempted -- first point. TrRot= 0.000180 -0.000193 -0.000071 0.000040 -0.000049 0.000040 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.22071 0.00003 0.00000 0.00075 0.00110 -2.21961 Y1 -0.91540 -0.00002 0.00000 -0.00103 -0.00141 -0.91681 Z1 -2.08046 0.00007 0.00000 0.00020 0.00002 -2.08044 X2 -2.08299 0.00009 0.00000 0.00013 0.00032 -2.08267 Y2 -0.96151 0.00000 0.00000 0.00031 -0.00005 -0.96157 Z2 1.39287 -0.00010 0.00000 -0.00046 -0.00063 1.39224 X3 1.11484 -0.00006 0.00000 -0.00034 -0.00020 1.11464 Y3 -1.06032 0.00006 0.00000 0.00005 -0.00005 -1.06037 Z3 2.66166 -0.00008 0.00000 -0.00045 -0.00046 2.66120 X4 2.23184 -0.00003 0.00000 -0.00004 -0.00007 2.23177 Y4 1.90810 -0.00009 0.00000 -0.00055 -0.00056 1.90753 Z4 1.18984 0.00012 0.00000 0.00026 0.00030 1.19015 X5 2.08908 0.00007 0.00000 0.00038 0.00046 2.08954 Y5 2.10808 -0.00002 0.00000 0.00015 0.00012 2.10821 Z5 -1.52242 -0.00013 0.00000 -0.00019 -0.00016 -1.52258 X6 0.40437 -0.00002 0.00000 -0.00046 -0.00023 0.40414 Y6 1.05080 0.00007 0.00000 0.00072 0.00056 1.05136 Z6 -2.85928 0.00007 0.00000 0.00043 0.00038 -2.85890 X7 -3.05033 0.00000 0.00000 -0.00034 -0.00004 -3.05037 Y7 -2.68328 0.00001 0.00000 0.00111 0.00068 -2.68261 Z7 1.99043 0.00005 0.00000 0.00126 0.00104 1.99147 X8 4.21458 -0.00004 0.00000 -0.00024 -0.00031 4.21427 Y8 2.05335 0.00001 0.00000 -0.00055 -0.00040 2.05294 Z8 1.75439 0.00000 0.00000 0.00055 0.00068 1.75508 X9 0.47404 -0.00004 0.00000 -0.00183 -0.00152 0.47252 Y9 1.32399 -0.00002 0.00000 0.00109 0.00093 1.32492 Z9 -4.90343 0.00002 0.00000 0.00049 0.00044 -4.90300 X10 -3.11171 -0.00002 0.00000 0.00032 0.00034 -3.11137 Y10 0.66802 0.00000 0.00000 0.00083 0.00038 0.66840 Z10 2.13431 0.00000 0.00000 -0.00119 -0.00142 2.13289 X11 1.22452 0.00002 0.00000 0.00034 0.00014 1.22466 Y11 3.50856 0.00001 0.00000 -0.00010 -0.00020 3.50837 Z11 2.04143 -0.00002 0.00000 -0.00017 -0.00018 2.04124 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-2.570539D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H5N1S2|PCUSER|15-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2H,4H-1,3,5-Dithiazine||0,1|S,- 1.1751486294,-0.4844104652,-1.1009325923|C,-1.1022722952,-0.5088105207 ,0.7370737253|S,0.5899458297,-0.5610947018,1.4084893523|C,1.1810394295 ,1.0097204442,0.6296388565|N,1.105493284,1.1155489678,-0.8056283536|C, 0.2139831402,0.556058764,-1.513063425|H,-1.6141656868,-1.4199324851,1. 0532890616|H,2.2302605875,1.0865837331,0.9283857999|H,0.2508509822,0.7 006232138,-2.5947852077|H,-1.6466444962,0.3535008128,1.129428154|H,0.6 479887732,1.8566524978,1.0802775679||Version=x86-Win32-G03RevB.04|Stat e=1-A|HF=-968.4334911|RMSD=2.537e-009|RMSF=5.592e-005|Dipole=-0.499231 6,0.2244141,0.2651063|DipoleDeriv=-0.4280161,-0.1953396,-0.0522207,-0. 2373271,-0.2274676,0.0472152,0.0895956,0.139804,-0.1661976,0.1492884,- 0.1082366,0.1163812,-0.0033535,-0.0042092,0.0002299,0.117228,-0.010606 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SMITH Job cpu time: 0 days 0 hours 29 minutes 15.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 22:08:12 2010.