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= 5160. 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 16-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; -------- Thiazole -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.84161 0.00014 -0.84601 C -0.80222 -0.00012 0.90382 N 0.38552 -0.00001 1.43167 C 1.34893 -0.00004 0.44688 C 0.8924 -0.00013 -0.8399 H 1.46089 -0.0002 -1.75931 H 2.3945 -0.00006 0.73338 H -1.72294 -0.00014 1.47564 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 -0.841607 0.000138 -0.846012 2 6 0 -0.802221 -0.000123 0.903816 3 7 0 0.385517 -0.000010 1.431671 4 6 0 1.348929 -0.000037 0.446878 5 6 0 0.892399 -0.000130 -0.839897 6 1 0 1.460894 -0.000200 -1.759312 7 1 0 2.394496 -0.000057 0.733378 8 1 0 -1.722938 -0.000135 1.475641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.750271 0.000000 3 N 2.587214 1.299752 0.000000 4 C 2.543621 2.199145 1.377672 0.000000 5 C 1.734017 2.431517 2.327434 1.365360 0.000000 6 H 2.477020 3.494845 3.367314 2.209028 1.080976 7 H 3.600949 3.201258 2.126878 1.084109 2.175199 8 H 2.483307 1.083837 2.108914 3.239556 3.493094 6 7 8 6 H 0.000000 7 H 2.661788 0.000000 8 H 4.538910 4.183805 0.000000 Stoichiometry C3H3NS Framework group C1[X(C3H3NS)] Deg. of freedom 18 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 1.192662 0.039953 -0.000061 2 6 0 -0.034562 -1.207994 0.000130 3 7 0 -1.261497 -0.779058 -0.000065 4 6 0 -1.288913 0.598341 -0.000050 5 6 0 -0.074922 1.223188 0.000116 6 1 0 0.140617 2.282458 0.000192 7 1 0 -2.246948 1.105748 -0.000096 8 1 0 0.244606 -2.255261 0.000167 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4678062 5.4264581 3.3071342 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 2.253804002785 0.075500729662 -0.000115839296 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 2.253804002785 0.075500729662 -0.000115839296 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 2.253804002785 0.075500729662 -0.000115839296 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 2.253804002785 0.075500729662 -0.000115839296 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 2.253804002785 0.075500729662 -0.000115839296 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 -0.065313041804 -2.282777239942 0.000245402542 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 -0.065313041804 -2.282777239942 0.000245402542 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 -0.065313041804 -2.282777239942 0.000245402542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 -0.065313041804 -2.282777239942 0.000245402542 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 10 S 6 bf 35 - 35 -2.383883581718 -1.472207009777 -0.000122953106 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 N3 Shell 11 SP 3 bf 36 - 39 -2.383883581718 -1.472207009777 -0.000122953106 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 N3 Shell 12 SP 1 bf 40 - 43 -2.383883581718 -1.472207009777 -0.000122953106 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 13 D 1 bf 44 - 49 -2.383883581718 -1.472207009777 -0.000122953106 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -2.435692754092 1.130700040993 -0.000095379087 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 15 SP 3 bf 51 - 54 -2.435692754092 1.130700040993 -0.000095379087 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 16 SP 1 bf 55 - 58 -2.435692754092 1.130700040993 -0.000095379087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -2.435692754092 1.130700040993 -0.000095379087 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -0.141582345782 2.311490730526 0.000219379848 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 C5 Shell 19 SP 3 bf 66 - 69 -0.141582345782 2.311490730526 0.000219379848 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 C5 Shell 20 SP 1 bf 70 - 73 -0.141582345782 2.311490730526 0.000219379848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -0.141582345782 2.311490730526 0.000219379848 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 0.265727354357 4.313220430401 0.000363097434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 0.265727354357 4.313220430401 0.000363097434 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -4.246116376638 2.089560605642 -0.000181692792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -4.246116376638 2.089560605642 -0.000181692792 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 0.462238899810 -4.261824831659 0.000316276016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 0.462238899810 -4.261824831659 0.000316276016 0.1612777588D+00 0.1000000000D+01 There are 85 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.1337450261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) 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) 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) = -569.047053742 A.U. after 15 cycles Convg = 0.3883D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 21 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 46.33 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.91963 -14.34051 -10.25296 -10.22522 -10.22298 Alpha occ. eigenvalues -- -7.98163 -5.94530 -5.94185 -5.93897 -0.96424 Alpha occ. eigenvalues -- -0.80152 -0.74390 -0.59748 -0.57295 -0.50993 Alpha occ. eigenvalues -- -0.43267 -0.41708 -0.40958 -0.36994 -0.28699 Alpha occ. eigenvalues -- -0.27687 -0.25223 Alpha virt. eigenvalues -- -0.02738 0.01648 0.04968 0.09331 0.11846 Alpha virt. eigenvalues -- 0.14475 0.17041 0.22370 0.26128 0.30652 Alpha virt. eigenvalues -- 0.35799 0.36936 0.39138 0.41569 0.51195 Alpha virt. eigenvalues -- 0.53917 0.55745 0.56143 0.60961 0.63324 Alpha virt. eigenvalues -- 0.65307 0.74324 0.77382 0.77788 0.79658 Alpha virt. eigenvalues -- 0.82848 0.83682 0.85600 0.86426 0.89471 Alpha virt. eigenvalues -- 0.94768 0.99908 1.01534 1.03226 1.07484 Alpha virt. eigenvalues -- 1.17809 1.34515 1.35546 1.42212 1.46775 Alpha virt. eigenvalues -- 1.51456 1.70645 1.73345 1.84033 1.89691 Alpha virt. eigenvalues -- 1.96549 2.01741 2.19050 2.24113 2.24137 Alpha virt. eigenvalues -- 2.28110 2.35594 2.46892 2.51459 2.55405 Alpha virt. eigenvalues -- 2.65387 2.93817 2.98576 3.91968 3.94045 Alpha virt. eigenvalues -- 4.07739 4.23359 4.32594 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.91963 -14.34051 -10.25296 -10.22522 -10.22298 1 1 S 1S 0.99611 0.00000 -0.00001 -0.00001 -0.00001 2 2S 0.01487 -0.00001 -0.00003 -0.00003 -0.00004 3 2PX -0.00008 -0.00002 0.00001 0.00000 -0.00002 4 2PY 0.00000 -0.00001 -0.00003 0.00001 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02416 0.00012 -0.00001 -0.00003 -0.00040 7 3PX 0.00014 0.00009 -0.00028 -0.00023 0.00020 8 3PY -0.00002 0.00004 0.00004 0.00015 0.00006 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00277 -0.00045 0.00473 0.00472 -0.00024 11 4PX -0.00007 0.00018 -0.00234 -0.00243 0.00008 12 4PY 0.00001 0.00010 -0.00117 0.00093 0.00005 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00849 -0.00009 -0.00010 -0.00012 0.00008 15 5YY 0.00851 -0.00008 -0.00015 -0.00018 0.00005 16 5ZZ 0.00851 -0.00003 -0.00017 -0.00018 -0.00005 17 5XY 0.00001 -0.00003 -0.00015 0.00010 -0.00008 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00001 0.00005 0.99281 0.00006 0.00010 21 2S 0.00013 0.00040 0.04927 0.00013 -0.00019 22 2PX 0.00008 -0.00010 -0.00006 -0.00005 -0.00008 23 2PY 0.00006 -0.00001 0.00058 0.00002 -0.00006 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00016 -0.00027 -0.01175 -0.00168 0.00064 26 3PX 0.00007 0.00062 -0.00128 -0.00047 -0.00026 27 3PY 0.00007 0.00021 -0.00162 -0.00008 0.00132 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00002 -0.00038 -0.00903 0.00008 0.00008 30 4YY -0.00002 -0.00009 -0.00926 0.00021 0.00001 31 4ZZ -0.00001 -0.00002 -0.00958 0.00009 -0.00007 32 4XY -0.00007 0.00022 -0.00032 -0.00005 -0.00009 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 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28 3PZ 0.43120 29 4XX 0.00842 30 4YY 0.01833 31 4ZZ -0.02658 32 4XY 0.01996 33 4XZ 0.01013 34 4YZ 0.00273 35 3 N 1S 1.99224 36 2S 0.81727 37 2PX 0.89797 38 2PY 0.83103 39 2PZ 0.67706 40 3S 0.94193 41 3PX 0.39108 42 3PY 0.33729 43 3PZ 0.46259 44 4XX -0.00789 45 4YY -0.00118 46 4ZZ -0.01684 47 4XY 0.00768 48 4XZ 0.00849 49 4YZ 0.00594 50 4 C 1S 1.99169 51 2S 0.71637 52 2PX 0.76569 53 2PY 0.69576 54 2PZ 0.59629 55 3S 0.43615 56 3PX 0.17810 57 3PY 0.13511 58 3PZ 0.41037 59 4XX 0.01212 60 4YY 0.00736 61 4ZZ -0.02593 62 4XY 0.01968 63 4XZ 0.00410 64 4YZ 0.00812 65 5 C 1S 1.99189 66 2S 0.70703 67 2PX 0.69468 68 2PY 0.73130 69 2PZ 0.61918 70 3S 0.59939 71 3PX 0.22541 72 3PY 0.27120 73 3PZ 0.49314 74 4XX 0.00052 75 4YY 0.01891 76 4ZZ -0.02509 77 4XY 0.01200 78 4XZ 0.00626 79 4YZ 0.00266 80 6 H 1S 0.52066 81 2S 0.29524 82 7 H 1S 0.52977 83 2S 0.31411 84 8 H 1S 0.52476 85 2S 0.28940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.397885 0.285821 -0.083676 -0.094894 0.329592 -0.032530 2 C 0.285821 5.101073 0.513943 -0.096082 -0.055900 0.002903 3 N -0.083676 0.513943 6.604882 0.448268 -0.061362 0.004205 4 C -0.094894 -0.096082 0.448268 4.754560 0.570900 -0.016650 5 C 0.329592 -0.055900 -0.061362 0.570900 5.271057 0.350492 6 H -0.032530 0.002903 0.004205 -0.016650 0.350492 0.508762 7 H 0.004872 0.008023 -0.044922 0.377990 -0.058567 -0.001234 8 H -0.055011 0.370092 -0.036655 0.006871 0.002273 -0.000049 7 8 1 S 0.004872 -0.055011 2 C 0.008023 0.370092 3 N -0.044922 -0.036655 4 C 0.377990 0.006871 5 C -0.058567 0.002273 6 H -0.001234 -0.000049 7 H 0.557853 -0.000143 8 H -0.000143 0.526788 Mulliken atomic charges: 1 1 S 0.247941 2 C -0.129874 3 N -0.344683 4 C 0.049037 5 C -0.348485 6 H 0.184101 7 H 0.156128 8 H 0.185835 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.247941 2 C 0.055962 3 N -0.344683 4 C 0.205164 5 C -0.164384 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.080797 2 C 0.288697 3 N -0.459837 4 C 0.087067 5 C -0.025340 6 H 0.083775 7 H 0.051347 8 H 0.055088 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.080797 2 C 0.343785 3 N -0.459837 4 C 0.138415 5 C 0.058434 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 380.9859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0154 Y= 0.9835 Z= 0.0001 Tot= 1.4137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0685 YY= -30.7973 ZZ= -37.6987 XY= -3.4790 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8803 YY= 4.3909 ZZ= -2.5105 XY= -3.4790 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3494 YYY= 0.1638 ZZZ= -0.0006 XYY= 5.0360 XXY= 6.5242 XXZ= -0.0011 XZZ= 0.2710 YZZ= -0.9339 YYZ= 0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7186 YYYY= -173.3742 ZZZZ= -41.4510 XXXY= -15.1564 XXXZ= -0.0008 YYYX= -4.5202 YYYZ= 0.0002 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -79.8768 XXZZ= -54.6753 YYZZ= -44.2153 XXYZ= -0.0008 YYXZ= -0.0003 ZZXY= 0.4620 N-N= 2.041337450261D+02 E-N=-1.750848219637D+03 KE= 5.661296403890D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.91963 120.97875 2 (A)--O -14.34051 21.96119 3 (A)--O -10.25296 15.88170 4 (A)--O -10.22522 15.87943 5 (A)--O -10.22298 15.88191 6 (A)--O -7.98163 18.49969 7 (A)--O -5.94530 17.50275 8 (A)--O -5.94185 17.50221 9 (A)--O -5.93897 17.52442 10 (A)--O -0.96424 1.84987 11 (A)--O -0.80152 2.16772 12 (A)--O -0.74390 1.77802 13 (A)--O -0.59748 1.74809 14 (A)--O -0.57295 1.47508 15 (A)--O -0.50993 1.32934 16 (A)--O -0.43267 1.57826 17 (A)--O -0.41708 1.51069 18 (A)--O -0.40958 1.20842 19 (A)--O -0.36994 1.85751 20 (A)--O -0.28699 1.70346 21 (A)--O -0.27687 1.97339 22 (A)--O -0.25223 1.27292 23 (A)--V -0.02738 1.63723 24 (A)--V 0.01648 1.63768 25 (A)--V 0.04968 1.66573 26 (A)--V 0.09331 1.67759 27 (A)--V 0.11846 1.05948 28 (A)--V 0.14475 1.20486 29 (A)--V 0.17041 1.07082 30 (A)--V 0.22370 1.54920 31 (A)--V 0.26128 1.53796 32 (A)--V 0.30652 1.85283 33 (A)--V 0.35799 2.12459 34 (A)--V 0.36936 2.61339 35 (A)--V 0.39138 1.49930 36 (A)--V 0.41569 2.92737 37 (A)--V 0.51195 2.17314 38 (A)--V 0.53917 2.10587 39 (A)--V 0.55745 2.12626 40 (A)--V 0.56143 2.03581 41 (A)--V 0.60961 2.10225 42 (A)--V 0.63324 2.22768 43 (A)--V 0.65307 3.01505 44 (A)--V 0.74324 2.40017 45 (A)--V 0.77382 2.23865 46 (A)--V 0.77788 2.19777 47 (A)--V 0.79658 2.52516 48 (A)--V 0.82848 2.21197 49 (A)--V 0.83682 2.41670 50 (A)--V 0.85600 2.54345 51 (A)--V 0.86426 2.56865 52 (A)--V 0.89471 2.63240 53 (A)--V 0.94768 2.68563 54 (A)--V 0.99908 2.36934 55 (A)--V 1.01534 2.87500 56 (A)--V 1.03226 2.65160 57 (A)--V 1.07484 2.22009 58 (A)--V 1.17809 2.37643 59 (A)--V 1.34515 2.57082 60 (A)--V 1.35546 2.54730 61 (A)--V 1.42212 2.59828 62 (A)--V 1.46775 2.50190 63 (A)--V 1.51456 2.75529 64 (A)--V 1.70645 2.92401 65 (A)--V 1.73345 3.13441 66 (A)--V 1.84033 3.10843 67 (A)--V 1.89691 3.41649 68 (A)--V 1.96549 3.62230 69 (A)--V 2.01741 3.55915 70 (A)--V 2.19050 3.82702 71 (A)--V 2.24113 3.80534 72 (A)--V 2.24137 3.48782 73 (A)--V 2.28110 4.13949 74 (A)--V 2.35594 3.57323 75 (A)--V 2.46892 4.14725 76 (A)--V 2.51459 3.78889 77 (A)--V 2.55405 4.28792 78 (A)--V 2.65387 4.54707 79 (A)--V 2.93817 4.92679 80 (A)--V 2.98576 4.64738 81 (A)--V 3.91968 12.30597 82 (A)--V 3.94045 10.58389 83 (A)--V 4.07739 10.13377 84 (A)--V 4.23359 10.24732 85 (A)--V 4.32594 10.21780 Total kinetic energy from orbitals= 5.661296403890D+02 Exact polarizability: 60.046 -0.723 55.576 0.001 0.000 23.363 Approx polarizability: 114.618 5.131 97.601 0.002 0.000 36.041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000063926 -0.000028474 0.000051281 2 6 -0.000185339 0.000030219 -0.000218386 3 7 0.000154162 -0.000018366 0.000123383 4 6 0.000034533 -0.000008056 -0.000056007 5 6 -0.000091934 0.000020850 0.000031796 6 1 -0.000005569 0.000003178 0.000001058 7 1 -0.000004685 -0.000000927 0.000034839 8 1 0.000034904 0.000001576 0.000032036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218386 RMS 0.000078429 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000064( 1) -0.000028( 9) 0.000051( 17) 2 C -0.000185( 2) 0.000030( 10) -0.000218( 18) 3 N 0.000154( 3) -0.000018( 11) 0.000123( 19) 4 C 0.000035( 4) -0.000008( 12) -0.000056( 20) 5 C -0.000092( 5) 0.000021( 13) 0.000032( 21) 6 H -0.000006( 6) 0.000003( 14) 0.000001( 22) 7 H -0.000005( 7) -0.000001( 15) 0.000035( 23) 8 H 0.000035( 8) 0.000002( 16) 0.000032( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000218386 RMS 0.000078429 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.1337450261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 204.1337450261 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) = -569.046406059 A.U. after 10 cycles Convg = 0.3556D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92027 -14.33982 -10.25297 -10.22489 -10.22177 Alpha occ. eigenvalues -- -7.98238 -5.94603 -5.94263 -5.93970 -0.96371 Alpha occ. eigenvalues -- -0.80176 -0.74332 -0.59713 -0.57245 -0.50937 Alpha occ. eigenvalues -- -0.43172 -0.41725 -0.40917 -0.37036 -0.28730 Alpha occ. eigenvalues -- -0.27573 -0.25176 Alpha virt. eigenvalues -- -0.02742 0.01464 0.05087 0.09250 0.11901 Alpha virt. eigenvalues -- 0.14419 0.17373 0.22417 0.26052 0.30497 Alpha virt. eigenvalues -- 0.35543 0.36685 0.39260 0.41473 0.51303 Alpha virt. eigenvalues -- 0.53983 0.55757 0.56235 0.61179 0.63453 Alpha virt. eigenvalues -- 0.65434 0.74330 0.77326 0.77697 0.79677 Alpha virt. eigenvalues -- 0.83109 0.83835 0.85722 0.86424 0.89588 Alpha virt. eigenvalues -- 0.94806 0.99913 1.01531 1.03140 1.07577 Alpha virt. eigenvalues -- 1.17873 1.34669 1.35623 1.42325 1.46902 Alpha virt. eigenvalues -- 1.51520 1.70665 1.73453 1.84059 1.89753 Alpha virt. eigenvalues -- 1.96626 2.01803 2.19057 2.24151 2.24220 Alpha virt. eigenvalues -- 2.28179 2.35697 2.46933 2.51554 2.55528 Alpha virt. eigenvalues -- 2.65478 2.93942 2.98683 3.91901 3.94151 Alpha virt. eigenvalues -- 4.07790 4.23392 4.32675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.425872 0.280967 -0.083569 -0.096763 0.328928 -0.033120 2 C 0.280967 5.103051 0.514754 -0.094084 -0.058210 0.002956 3 N -0.083569 0.514754 6.595716 0.447342 -0.060188 0.004174 4 C -0.096763 -0.094084 0.447342 4.751638 0.570206 -0.015742 5 C 0.328928 -0.058210 -0.060188 0.570206 5.273757 0.349853 6 H -0.033120 0.002956 0.004174 -0.015742 0.349853 0.510108 7 H 0.004876 0.007921 -0.043866 0.379168 -0.058096 -0.001189 8 H -0.056420 0.370056 -0.036554 0.006952 0.002260 -0.000048 7 8 1 S 0.004876 -0.056420 2 C 0.007921 0.370056 3 N -0.043866 -0.036554 4 C 0.379168 0.006952 5 C -0.058096 0.002260 6 H -0.001189 -0.000048 7 H 0.545253 -0.000139 8 H -0.000139 0.529759 Mulliken atomic charges: 1 1 S 0.229229 2 C -0.127410 3 N -0.337809 4 C 0.051283 5 C -0.348509 6 H 0.183008 7 H 0.166072 8 H 0.184134 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.229229 2 C 0.056725 3 N -0.337809 4 C 0.217356 5 C -0.165500 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.099502 2 C 0.291947 3 N -0.452614 4 C 0.089253 5 C -0.025471 6 H 0.082727 7 H 0.060089 8 H 0.053570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.099502 2 C 0.345518 3 N -0.452614 4 C 0.149343 5 C 0.057256 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 380.9637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7268 Y= 0.9868 Z= 0.0000 Tot= 1.2256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0117 YY= -30.7987 ZZ= -37.7243 XY= -3.5225 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8335 YY= 4.3796 ZZ= -2.5461 XY= -3.5225 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0419 YYY= 0.1855 ZZZ= -0.0006 XYY= 4.6964 XXY= 6.6280 XXZ= -0.0011 XZZ= 0.0795 YZZ= -0.9347 YYZ= 0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.2150 YYYY= -173.5589 ZZZZ= -41.5450 XXXY= -15.5616 XXXZ= -0.0007 YYYX= -4.6385 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -79.6256 XXZZ= -54.7215 YYZZ= -44.2361 XXYZ= -0.0008 YYXZ= -0.0002 ZZXY= 0.4375 N-N= 2.041337450261D+02 E-N=-1.750854344386D+03 KE= 5.661308058708D+02 Exact polarizability: 60.121 -0.646 55.623 0.001 0.000 23.385 Approx polarizability: 114.899 5.284 97.689 0.002 0.000 36.070 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000502156 0.000207465 0.000028252 2 6 -0.001047123 -0.000580125 -0.000030123 3 7 0.001357137 -0.000069713 0.000018445 4 6 -0.000282067 0.000301543 0.000008020 5 6 -0.000277814 0.000244214 -0.000020764 6 1 -0.000146344 -0.000003061 -0.000003177 7 1 0.000033707 -0.000086012 0.000000937 8 1 -0.000139652 -0.000014311 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357137 RMS 0.000404888 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.1337450261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 204.1337450261 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) = -569.047915848 A.U. after 10 cycles Convg = 0.2866D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91904 -14.34123 -10.25296 -10.22559 -10.22419 Alpha occ. eigenvalues -- -7.98092 -5.94460 -5.94111 -5.93827 -0.96480 Alpha occ. eigenvalues -- -0.80131 -0.74451 -0.59786 -0.57349 -0.51052 Alpha occ. eigenvalues -- -0.43366 -0.41693 -0.41002 -0.36951 -0.28669 Alpha occ. eigenvalues -- -0.27801 -0.25270 Alpha virt. eigenvalues -- -0.02734 0.01828 0.04846 0.09405 0.11744 Alpha virt. eigenvalues -- 0.14525 0.16761 0.22315 0.26202 0.30804 Alpha virt. eigenvalues -- 0.36054 0.37190 0.39014 0.41671 0.51086 Alpha virt. eigenvalues -- 0.53844 0.55733 0.56048 0.60746 0.63197 Alpha virt. eigenvalues -- 0.65178 0.74314 0.77428 0.77879 0.79637 Alpha virt. eigenvalues -- 0.82575 0.83525 0.85479 0.86437 0.89367 Alpha virt. eigenvalues -- 0.94724 0.99900 1.01538 1.03311 1.07395 Alpha virt. eigenvalues -- 1.17744 1.34362 1.35467 1.42098 1.46647 Alpha virt. eigenvalues -- 1.51391 1.70623 1.73236 1.84006 1.89626 Alpha virt. eigenvalues -- 1.96469 2.01676 2.19041 2.24053 2.24073 Alpha virt. eigenvalues -- 2.28040 2.35488 2.46849 2.51364 2.55279 Alpha virt. eigenvalues -- 2.65295 2.93691 2.98467 3.92028 3.93942 Alpha virt. eigenvalues -- 4.07686 4.23324 4.32512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.370435 0.290338 -0.083704 -0.093038 0.330097 -0.031951 2 C 0.290338 5.099527 0.512930 -0.098017 -0.053568 0.002853 3 N -0.083704 0.512930 6.614261 0.449115 -0.062539 0.004235 4 C -0.093038 -0.098017 0.449115 4.757720 0.571496 -0.017556 5 C 0.330097 -0.053568 -0.062539 0.571496 5.268563 0.351134 6 H -0.031951 0.002853 0.004235 -0.017556 0.351134 0.507411 7 H 0.004864 0.008129 -0.046012 0.376602 -0.059033 -0.001280 8 H -0.053641 0.370146 -0.036763 0.006792 0.002287 -0.000049 7 8 1 S 0.004864 -0.053641 2 C 0.008129 0.370146 3 N -0.046012 -0.036763 4 C 0.376602 0.006792 5 C -0.059033 0.002287 6 H -0.001280 -0.000049 7 H 0.570816 -0.000146 8 H -0.000146 0.523830 Mulliken atomic charges: 1 1 S 0.266601 2 C -0.132337 3 N -0.351523 4 C 0.046885 5 C -0.348437 6 H 0.185204 7 H 0.146061 8 H 0.187546 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.266601 2 C 0.055209 3 N -0.351523 4 C 0.192946 5 C -0.163233 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.062156 2 C 0.285383 3 N -0.466987 4 C 0.084919 5 C -0.025243 6 H 0.084880 7 H 0.042565 8 H 0.056637 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.062156 2 C 0.342020 3 N -0.466987 4 C 0.127485 5 C 0.059638 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 381.0112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3037 Y= 0.9799 Z= 0.0001 Tot= 1.6309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1287 YY= -30.7964 ZZ= -37.6736 XY= -3.4348 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9292 YY= 4.4032 ZZ= -2.4740 XY= -3.4348 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7396 YYY= 0.1409 ZZZ= -0.0006 XYY= 5.3755 XXY= 6.4173 XXZ= -0.0011 XZZ= 0.4623 YZZ= -0.9335 YYZ= 0.0014 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.2602 YYYY= -173.1899 ZZZZ= -41.3583 XXXY= -14.7443 XXXZ= -0.0009 YYYX= -4.3997 YYYZ= 0.0003 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -80.1344 XXZZ= -54.6322 YYZZ= -44.1954 XXYZ= -0.0008 YYXZ= -0.0003 ZZXY= 0.4868 N-N= 2.041337450261D+02 E-N=-1.750841278068D+03 KE= 5.661283104596D+02 Exact polarizability: 59.978 -0.800 55.527 0.001 0.000 23.342 Approx polarizability: 114.361 4.980 97.515 0.002 0.000 36.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000607509 -0.000188571 0.000028682 2 6 0.001601856 0.000633083 -0.000030276 3 7 -0.001767452 0.000089734 0.000018263 4 6 0.000307651 -0.000176478 0.000008089 5 6 0.000368712 -0.000408844 -0.000020925 6 1 0.000156071 -0.000005236 -0.000003180 7 1 -0.000107516 0.000041091 0.000000916 8 1 0.000048188 0.000015220 -0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767452 RMS 0.000539095 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.1337450261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 204.1337450261 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) = -569.046421730 A.U. after 10 cycles Convg = 0.5238D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91968 -14.33987 -10.25217 -10.22648 -10.22421 Alpha occ. eigenvalues -- -7.98169 -5.94536 -5.94190 -5.93901 -0.96406 Alpha occ. eigenvalues -- -0.80184 -0.74426 -0.59786 -0.57302 -0.51094 Alpha occ. eigenvalues -- -0.43284 -0.41742 -0.40950 -0.37050 -0.28701 Alpha occ. eigenvalues -- -0.27597 -0.25278 Alpha virt. eigenvalues -- -0.02731 0.01639 0.04924 0.09272 0.11561 Alpha virt. eigenvalues -- 0.14643 0.16857 0.22359 0.26086 0.30673 Alpha virt. eigenvalues -- 0.35787 0.36838 0.39136 0.41552 0.51075 Alpha virt. eigenvalues -- 0.53890 0.55717 0.56071 0.60953 0.63216 Alpha virt. eigenvalues -- 0.65417 0.74348 0.77336 0.77762 0.79559 Alpha virt. eigenvalues -- 0.83018 0.83671 0.85691 0.86291 0.89455 Alpha virt. eigenvalues -- 0.94781 0.99893 1.01545 1.03196 1.07271 Alpha virt. eigenvalues -- 1.17844 1.34502 1.35508 1.42193 1.46809 Alpha virt. eigenvalues -- 1.51462 1.70632 1.73361 1.84001 1.89673 Alpha virt. eigenvalues -- 1.96468 2.01675 2.19051 2.24061 2.24144 Alpha virt. eigenvalues -- 2.28051 2.35618 2.46882 2.51466 2.55459 Alpha virt. eigenvalues -- 2.65292 2.93842 2.98549 3.91968 3.94116 Alpha virt. eigenvalues -- 4.07674 4.23395 4.32471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.400916 0.284395 -0.083030 -0.095936 0.328898 -0.033008 2 C 0.284395 5.097824 0.514324 -0.095017 -0.056268 0.003002 3 N -0.083030 0.514324 6.598778 0.448262 -0.061153 0.004264 4 C -0.095936 -0.095017 0.448262 4.757707 0.567089 -0.017287 5 C 0.328898 -0.056268 -0.061153 0.567089 5.281267 0.348851 6 H -0.033008 0.003002 0.004264 -0.017287 0.348851 0.521888 7 H 0.004827 0.008140 -0.045053 0.377945 -0.060579 -0.001224 8 H -0.054414 0.371307 -0.035763 0.006889 0.002182 -0.000049 7 8 1 S 0.004827 -0.054414 2 C 0.008140 0.371307 3 N -0.045053 -0.035763 4 C 0.377945 0.006889 5 C -0.060579 0.002182 6 H -0.001224 -0.000049 7 H 0.564880 -0.000138 8 H -0.000138 0.513831 Mulliken atomic charges: 1 1 S 0.247353 2 C -0.127707 3 N -0.340628 4 C 0.050348 5 C -0.350286 6 H 0.173562 7 H 0.151202 8 H 0.196157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.247353 2 C 0.068449 3 N -0.340628 4 C 0.201550 5 C -0.176724 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.082525 2 C 0.293911 3 N -0.461329 4 C 0.092967 5 C -0.029533 6 H 0.075216 7 H 0.047092 8 H 0.064202 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.082525 2 C 0.358113 3 N -0.461329 4 C 0.140059 5 C 0.045683 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 381.0223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0188 Y= 0.7166 Z= 0.0001 Tot= 1.2456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1029 YY= -30.8092 ZZ= -37.7015 XY= -3.4668 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8984 YY= 4.3954 ZZ= -2.4970 XY= -3.4668 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4334 YYY= -1.1545 ZZZ= -0.0006 XYY= 5.0763 XXY= 6.1790 XXZ= -0.0011 XZZ= 0.2690 YZZ= -1.0738 YYZ= 0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.0960 YYYY= -173.4645 ZZZZ= -41.4598 XXXY= -14.9679 XXXZ= -0.0008 YYYX= -4.5354 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -79.9818 XXZZ= -54.6959 YYZZ= -44.2219 XXYZ= -0.0008 YYXZ= -0.0003 ZZXY= 0.4641 N-N= 2.041337450261D+02 E-N=-1.750840094762D+03 KE= 5.661304360515D+02 Exact polarizability: 60.124 -0.675 55.563 0.001 0.000 23.361 Approx polarizability: 114.787 5.242 97.519 0.002 0.000 36.039 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000206778 0.000140980 0.000028432 2 6 -0.000301600 -0.000459864 -0.000030349 3 7 0.000081371 0.000656890 0.000018391 4 6 0.000120910 -0.000186626 0.000008075 5 6 0.000118989 -0.000074824 -0.000020791 6 1 -0.000035338 0.000014109 -0.000003206 7 1 -0.000180116 -0.000121323 0.000000927 8 1 -0.000010994 0.000030659 -0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656890 RMS 0.000196283 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.1337450261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 204.1337450261 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) = -569.047884215 A.U. after 10 cycles Convg = 0.5697D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91962 -14.34116 -10.25378 -10.22400 -10.22177 Alpha occ. eigenvalues -- -7.98161 -5.94526 -5.94182 -5.93895 -0.96445 Alpha occ. eigenvalues -- -0.80124 -0.74358 -0.59718 -0.57289 -0.50898 Alpha occ. eigenvalues -- -0.43257 -0.41664 -0.40969 -0.36940 -0.28699 Alpha occ. eigenvalues -- -0.27778 -0.25169 Alpha virt. eigenvalues -- -0.02748 0.01653 0.05013 0.09335 0.12093 Alpha virt. eigenvalues -- 0.14315 0.17296 0.22382 0.26168 0.30628 Alpha virt. eigenvalues -- 0.35810 0.37035 0.39140 0.41586 0.51312 Alpha virt. eigenvalues -- 0.53917 0.55791 0.56215 0.60969 0.63433 Alpha virt. eigenvalues -- 0.65198 0.74297 0.77414 0.77815 0.79746 Alpha virt. eigenvalues -- 0.82673 0.83679 0.85508 0.86564 0.89520 Alpha virt. eigenvalues -- 0.94755 0.99923 1.01522 1.03254 1.07700 Alpha virt. eigenvalues -- 1.17774 1.34528 1.35580 1.42229 1.46740 Alpha virt. eigenvalues -- 1.51450 1.70654 1.73327 1.84065 1.89706 Alpha virt. eigenvalues -- 1.96628 2.01805 2.19045 2.24080 2.24211 Alpha virt. eigenvalues -- 2.28168 2.35567 2.46899 2.51452 2.55349 Alpha virt. eigenvalues -- 2.65480 2.93791 2.98601 3.91967 3.93972 Alpha virt. eigenvalues -- 4.07800 4.23323 4.32715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.394944 0.287169 -0.084311 -0.093883 0.330250 -0.032052 2 C 0.287169 5.104578 0.513504 -0.097131 -0.055519 0.002806 3 N -0.084311 0.513504 6.611116 0.448175 -0.061557 0.004148 4 C -0.093883 -0.097131 0.448175 4.751718 0.574564 -0.016033 5 C 0.330250 -0.055519 -0.061557 0.574564 5.261179 0.351885 6 H -0.032052 0.002806 0.004148 -0.016033 0.351885 0.496038 7 H 0.004914 0.007908 -0.044789 0.377994 -0.056599 -0.001243 8 H -0.055611 0.368645 -0.037575 0.006851 0.002365 -0.000049 7 8 1 S 0.004914 -0.055611 2 C 0.007908 0.368645 3 N -0.044789 -0.037575 4 C 0.377994 0.006851 5 C -0.056599 0.002365 6 H -0.001243 -0.000049 7 H 0.550925 -0.000147 8 H -0.000147 0.540143 Mulliken atomic charges: 1 1 S 0.248580 2 C -0.131960 3 N -0.348711 4 C 0.047743 5 C -0.346566 6 H 0.194501 7 H 0.161037 8 H 0.175377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.248580 2 C 0.043417 3 N -0.348711 4 C 0.208780 5 C -0.152066 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.078951 2 C 0.283409 3 N -0.458285 4 C 0.081161 5 C -0.021107 6 H 0.092269 7 H 0.055623 8 H 0.045882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.078951 2 C 0.329290 3 N -0.458285 4 C 0.136784 5 C 0.071161 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 380.9528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0118 Y= 1.2505 Z= 0.0001 Tot= 1.6086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0342 YY= -30.7898 ZZ= -37.6962 XY= -3.4910 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8608 YY= 4.3836 ZZ= -2.5228 XY= -3.4910 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2655 YYY= 1.4820 ZZZ= -0.0006 XYY= 4.9938 XXY= 6.8687 XXZ= -0.0011 XZZ= 0.2729 YZZ= -0.7939 YYZ= 0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.3440 YYYY= -173.3328 ZZZZ= -41.4427 XXXY= -15.3432 XXXZ= -0.0008 YYYX= -4.5033 YYYZ= 0.0004 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -79.7758 XXZZ= -54.6550 YYZZ= -44.2115 XXYZ= -0.0008 YYXZ= -0.0003 ZZXY= 0.4599 N-N= 2.041337450261D+02 E-N=-1.750855713180D+03 KE= 5.661287907907D+02 Exact polarizability: 59.970 -0.771 55.596 0.001 0.000 23.365 Approx polarizability: 114.453 5.019 97.708 0.002 0.000 36.044 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000359614 -0.000123274 0.000028500 2 6 0.000879367 0.000517841 -0.000030042 3 7 -0.000495847 -0.000608490 0.000018309 4 6 -0.000107876 0.000289440 0.000008035 5 6 -0.000020139 -0.000093364 -0.000020898 6 1 0.000047573 0.000014221 -0.000003149 7 1 0.000132713 0.000072662 0.000000925 8 1 -0.000076176 -0.000069035 -0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879367 RMS 0.000284687 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.1337450261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 204.1337450261 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) = -569.047095419 A.U. after 9 cycles Convg = 0.2053D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91964 -14.34051 -10.25297 -10.22523 -10.22298 Alpha occ. eigenvalues -- -7.98164 -5.94530 -5.94186 -5.93898 -0.96425 Alpha occ. eigenvalues -- -0.80153 -0.74390 -0.59749 -0.57296 -0.50994 Alpha occ. eigenvalues -- -0.43268 -0.41709 -0.40958 -0.36995 -0.28700 Alpha occ. eigenvalues -- -0.27686 -0.25223 Alpha virt. eigenvalues -- -0.02738 0.01648 0.04967 0.09331 0.11845 Alpha virt. eigenvalues -- 0.14475 0.17041 0.22370 0.26125 0.30646 Alpha virt. eigenvalues -- 0.35804 0.36939 0.39138 0.41568 0.51194 Alpha virt. eigenvalues -- 0.53916 0.55743 0.56145 0.60959 0.63327 Alpha virt. eigenvalues -- 0.65307 0.74324 0.77381 0.77788 0.79658 Alpha virt. eigenvalues -- 0.82847 0.83683 0.85599 0.86427 0.89471 Alpha virt. eigenvalues -- 0.94768 0.99908 1.01534 1.03226 1.07485 Alpha virt. eigenvalues -- 1.17809 1.34515 1.35546 1.42212 1.46775 Alpha virt. eigenvalues -- 1.51456 1.70645 1.73345 1.84033 1.89690 Alpha virt. eigenvalues -- 1.96548 2.01740 2.19049 2.24112 2.24137 Alpha virt. eigenvalues -- 2.28110 2.35593 2.46891 2.51459 2.55404 Alpha virt. eigenvalues -- 2.65387 2.93817 2.98576 3.91968 3.94045 Alpha virt. eigenvalues -- 4.07739 4.23359 4.32594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.398064 0.285744 -0.083678 -0.094900 0.329515 -0.032534 2 C 0.285744 5.101167 0.513911 -0.096076 -0.055887 0.002903 3 N -0.083678 0.513911 6.604932 0.448236 -0.061353 0.004205 4 C -0.094900 -0.096076 0.448236 4.754626 0.570872 -0.016652 5 C 0.329515 -0.055887 -0.061353 0.570872 5.271139 0.350495 6 H -0.032534 0.002903 0.004205 -0.016652 0.350495 0.508762 7 H 0.004872 0.008023 -0.044922 0.377992 -0.058569 -0.001234 8 H -0.055015 0.370094 -0.036655 0.006871 0.002273 -0.000049 7 8 1 S 0.004872 -0.055015 2 C 0.008023 0.370094 3 N -0.044922 -0.036655 4 C 0.377992 0.006871 5 C -0.058569 0.002273 6 H -0.001234 -0.000049 7 H 0.557850 -0.000143 8 H -0.000143 0.526785 Mulliken atomic charges: 1 1 S 0.247933 2 C -0.129878 3 N -0.344676 4 C 0.049032 5 C -0.348484 6 H 0.184103 7 H 0.156131 8 H 0.185839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.247933 2 C 0.055961 3 N -0.344676 4 C 0.205163 5 C -0.164381 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.080786 2 C 0.288647 3 N -0.459807 4 C 0.087048 5 C -0.025368 6 H 0.083799 7 H 0.051367 8 H 0.055100 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.080786 2 C 0.343747 3 N -0.459807 4 C 0.138415 5 C 0.058432 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 380.9861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0154 Y= 0.9835 Z= -0.1122 Tot= 1.4181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0685 YY= -30.7973 ZZ= -37.6990 XY= -3.4790 XZ= -0.0127 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8802 YY= 4.3910 ZZ= -2.5107 XY= -3.4790 XZ= -0.0127 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3490 YYY= 0.1638 ZZZ= -0.1738 XYY= 5.0359 XXY= 6.5242 XXZ= -0.1701 XZZ= 0.2708 YZZ= -0.9340 YYZ= -0.1231 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7187 YYYY= -173.3739 ZZZZ= -41.4522 XXXY= -15.1565 XXXZ= -0.0196 YYYX= -4.5202 YYYZ= 0.0026 ZZZX= -0.0580 ZZZY= -0.0053 XXYY= -79.8768 XXZZ= -54.6758 YYZZ= -44.2157 XXYZ= -0.0073 YYXZ= 0.0145 ZZXY= 0.4620 N-N= 2.041337450261D+02 E-N=-1.750848069398D+03 KE= 5.661295929643D+02 Exact polarizability: 60.046 -0.723 55.574 0.022 -0.002 23.363 Approx polarizability: 114.618 5.131 97.601 0.015 -0.003 36.042 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000081367 0.000006623 -0.000200565 2 6 0.000285403 0.000032427 0.000146648 3 7 -0.000197484 0.000015619 0.000430199 4 6 0.000012198 0.000064229 0.000047318 5 6 0.000046524 -0.000086630 0.000436919 6 1 0.000003221 -0.000004012 -0.000326898 7 1 -0.000021056 -0.000028240 -0.000263839 8 1 -0.000047439 -0.000000016 -0.000269782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436919 RMS 0.000186533 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.1337450261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 204.1337450261 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) = -569.047095496 A.U. after 9 cycles Convg = 0.2973D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91964 -14.34051 -10.25297 -10.22523 -10.22298 Alpha occ. eigenvalues -- -7.98164 -5.94530 -5.94186 -5.93898 -0.96425 Alpha occ. eigenvalues -- -0.80153 -0.74390 -0.59749 -0.57296 -0.50994 Alpha occ. eigenvalues -- -0.43268 -0.41709 -0.40958 -0.36995 -0.28700 Alpha occ. eigenvalues -- -0.27686 -0.25223 Alpha virt. eigenvalues -- -0.02738 0.01648 0.04967 0.09331 0.11845 Alpha virt. eigenvalues -- 0.14475 0.17041 0.22370 0.26125 0.30646 Alpha virt. eigenvalues -- 0.35804 0.36939 0.39138 0.41568 0.51194 Alpha virt. eigenvalues -- 0.53916 0.55743 0.56145 0.60959 0.63327 Alpha virt. eigenvalues -- 0.65307 0.74324 0.77381 0.77788 0.79658 Alpha virt. eigenvalues -- 0.82847 0.83683 0.85599 0.86427 0.89471 Alpha virt. eigenvalues -- 0.94768 0.99908 1.01534 1.03226 1.07485 Alpha virt. eigenvalues -- 1.17809 1.34515 1.35546 1.42212 1.46775 Alpha virt. eigenvalues -- 1.51456 1.70645 1.73345 1.84033 1.89690 Alpha virt. eigenvalues -- 1.96548 2.01740 2.19049 2.24112 2.24137 Alpha virt. eigenvalues -- 2.28110 2.35593 2.46891 2.51459 2.55404 Alpha virt. eigenvalues -- 2.65387 2.93817 2.98576 3.91968 3.94045 Alpha virt. eigenvalues -- 4.07739 4.23359 4.32594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.398070 0.285744 -0.083679 -0.094900 0.329515 -0.032534 2 C 0.285744 5.101161 0.513912 -0.096077 -0.055887 0.002903 3 N -0.083679 0.513912 6.604935 0.448236 -0.061352 0.004205 4 C -0.094900 -0.096077 0.448236 4.754629 0.570873 -0.016652 5 C 0.329515 -0.055887 -0.061352 0.570873 5.271134 0.350495 6 H -0.032534 0.002903 0.004205 -0.016652 0.350495 0.508760 7 H 0.004872 0.008023 -0.044922 0.377991 -0.058569 -0.001234 8 H -0.055015 0.370095 -0.036656 0.006871 0.002273 -0.000049 7 8 1 S 0.004872 -0.055015 2 C 0.008023 0.370095 3 N -0.044922 -0.036656 4 C 0.377991 0.006871 5 C -0.058569 0.002273 6 H -0.001234 -0.000049 7 H 0.557851 -0.000143 8 H -0.000143 0.526783 Mulliken atomic charges: 1 1 S 0.247928 2 C -0.129874 3 N -0.344678 4 C 0.049029 5 C -0.348481 6 H 0.184105 7 H 0.156131 8 H 0.185840 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.247928 2 C 0.055966 3 N -0.344678 4 C 0.205160 5 C -0.164376 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.080790 2 C 0.288651 3 N -0.459809 4 C 0.087046 5 C -0.025365 6 H 0.083800 7 H 0.051366 8 H 0.055101 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.080790 2 C 0.343752 3 N -0.459809 4 C 0.138412 5 C 0.058436 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 380.9861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0154 Y= 0.9835 Z= 0.1123 Tot= 1.4181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0686 YY= -30.7973 ZZ= -37.6990 XY= -3.4790 XZ= 0.0122 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8803 YY= 4.3910 ZZ= -2.5107 XY= -3.4790 XZ= 0.0122 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3490 YYY= 0.1638 ZZZ= 0.1726 XYY= 5.0359 XXY= 6.5242 XXZ= 0.1679 XZZ= 0.2708 YZZ= -0.9340 YYZ= 0.1257 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7190 YYYY= -173.3735 ZZZZ= -41.4522 XXXY= -15.1564 XXXZ= 0.0179 YYYX= -4.5202 YYYZ= -0.0021 ZZZX= 0.0576 ZZZY= 0.0051 XXYY= -79.8768 XXZZ= -54.6759 YYZZ= -44.2156 XXYZ= 0.0057 YYXZ= -0.0150 ZZXY= 0.4620 N-N= 2.041337450261D+02 E-N=-1.750848075469D+03 KE= 5.661295940844D+02 Exact polarizability: 60.046 -0.723 55.574 -0.021 0.002 23.363 Approx polarizability: 114.618 5.131 97.601 -0.011 0.003 36.042 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000081337 0.000006631 0.000257496 2 6 0.000285197 0.000032184 -0.000207045 3 7 -0.000197327 0.000015485 -0.000393493 4 6 0.000012373 0.000064329 -0.000031210 5 6 0.000046404 -0.000086384 -0.000478607 6 1 0.000003235 -0.000004064 0.000320543 7 1 -0.000021107 -0.000028243 0.000265691 8 1 -0.000047437 0.000000062 0.000266625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478607 RMS 0.000191932 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= 3.3085848830D-04 Isotropic polarizability= 46.33 Bohr**3. 1 2 3 1 0.600452D+02 2 -0.722525D+00 0.555758D+02 3 0.779488D-03 -0.308721D-04 0.233630D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.3386106380D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 5.3198532975D-04 Max difference in off-diagonal hyperpolarizabilities= 6.5219898597D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.377144D+02 K= 2 block: 1 2 1 0.405477D+02 2 0.253348D+02 -0.892736D+01 K= 3 block: 1 2 3 1 -0.290584D-02 2 0.210511D-02 0.906155D-02 3 0.114561D+02 -0.115776D+01 -0.850193D-03 Full mass-weighted force constant matrix: Low frequencies --- -5.3064 -0.0026 -0.0020 0.0038 12.0897 13.4231 Low frequencies --- 471.6753 613.4416 615.0315 Diagonal vibrational polarizability: 2.6965782 0.7676567 3.6856442 Diagonal vibrational hyperpolarizability: -13.5151908 -6.2302592 -0.0004124 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 -- 471.6751 613.4416 615.0314 Red. masses -- 4.4880 11.7922 4.2560 Frc consts -- 0.5883 2.6145 0.9485 IR Inten -- 0.0035 2.1592 14.5312 Raman Activ -- 0.7753 10.7294 0.6240 Depolar (P) -- 0.7500 0.3496 0.7500 Depolar (U) -- 0.8571 0.5180 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.14 0.46 0.08 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.29 -0.31 0.07 0.00 0.00 0.00 0.26 3 7 0.00 0.00 0.11 -0.33 -0.05 0.00 0.00 0.00 -0.34 4 6 0.00 0.00 0.18 -0.26 -0.02 0.00 0.00 0.00 0.24 5 6 0.00 0.00 -0.35 -0.17 -0.21 0.00 0.00 0.00 -0.18 6 1 0.00 0.00 -0.48 -0.42 -0.16 0.00 0.00 0.00 0.17 7 1 0.00 0.00 0.44 -0.18 0.15 0.00 0.00 0.00 0.82 8 1 0.00 0.00 -0.55 -0.42 0.04 0.00 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 729.8170 744.2069 803.4544 Red. masses -- 1.2445 8.6130 1.1689 Frc consts -- 0.3905 2.8106 0.4446 IR Inten -- 14.7997 0.4076 45.6255 Raman Activ -- 3.2773 5.9649 0.3503 Depolar (P) -- 0.7500 0.7449 0.7500 Depolar (U) -- 0.8571 0.8538 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.08 0.27 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.04 -0.25 -0.29 0.00 0.00 0.00 0.12 3 7 0.00 0.00 -0.06 -0.21 -0.15 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.09 0.32 -0.11 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.09 0.33 -0.13 0.00 0.00 0.00 0.02 6 1 0.00 0.00 -0.90 0.20 -0.11 0.00 0.00 0.00 -0.28 7 1 0.00 0.00 -0.20 0.51 0.23 0.00 0.00 0.00 -0.32 8 1 0.00 0.00 0.36 -0.16 -0.27 0.00 0.00 0.00 -0.90 7 8 9 A A A Frequencies -- 864.2238 886.8580 901.2283 Red. masses -- 4.5849 4.9147 1.3332 Frc consts -- 2.0176 2.2775 0.6380 IR Inten -- 53.0935 4.4994 0.0489 Raman Activ -- 13.0552 0.7970 1.6174 Depolar (P) -- 0.1803 0.2750 0.7500 Depolar (U) -- 0.3055 0.4313 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.01 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 2 6 0.10 0.41 0.00 0.04 -0.14 0.00 0.00 0.00 -0.02 3 7 -0.14 -0.06 0.00 0.20 0.23 0.00 0.00 0.00 -0.02 4 6 0.01 -0.09 0.00 -0.21 0.10 0.00 0.00 0.00 0.15 5 6 0.14 -0.28 0.00 0.02 -0.39 0.00 0.00 0.00 -0.07 6 1 0.21 -0.31 0.00 0.49 -0.49 0.00 0.00 0.00 0.40 7 1 0.18 0.23 0.00 -0.21 0.10 0.00 0.00 0.00 -0.88 8 1 0.43 0.52 0.00 -0.30 -0.23 0.00 0.00 0.00 0.19 10 11 12 A A A Frequencies -- 1076.6838 1164.5468 1278.0403 Red. masses -- 1.6660 1.4961 1.2209 Frc consts -- 1.1379 1.1955 1.1749 IR Inten -- 7.9442 5.1236 12.2352 Raman Activ -- 9.5316 7.8205 3.3051 Depolar (P) -- 0.2894 0.7412 0.5262 Depolar (U) -- 0.4488 0.8514 0.6896 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.00 -0.05 0.08 0.00 -0.06 -0.05 0.00 3 7 -0.05 -0.14 0.00 0.00 0.07 0.00 -0.02 0.07 0.00 4 6 -0.11 0.11 0.00 0.02 -0.16 0.00 -0.02 0.03 0.00 5 6 0.03 0.08 0.00 0.03 0.04 0.00 0.07 -0.02 0.00 6 1 0.91 -0.09 0.00 0.44 -0.04 0.00 -0.24 0.04 0.00 7 1 -0.20 -0.04 0.00 -0.26 -0.72 0.00 -0.28 -0.47 0.00 8 1 0.25 0.02 0.00 -0.42 -0.01 0.00 0.77 0.17 0.00 13 14 15 A A A Frequencies -- 1370.2732 1460.8588 1548.1804 Red. masses -- 1.9865 6.6703 5.0133 Frc consts -- 2.1977 8.3871 7.0798 IR Inten -- 2.9803 28.2596 27.9376 Raman Activ -- 3.1536 28.8458 1.2496 Depolar (P) -- 0.6142 0.2500 0.1086 Depolar (U) -- 0.7610 0.4001 0.1959 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.01 0.06 0.00 0.38 -0.14 0.00 0.28 -0.08 0.00 3 7 0.04 -0.15 0.00 -0.28 0.16 0.00 -0.27 0.07 0.00 4 6 -0.04 0.18 0.00 -0.29 -0.19 0.00 0.28 0.20 0.00 5 6 0.15 -0.04 0.00 0.30 0.12 0.00 -0.24 -0.12 0.00 6 1 -0.52 0.10 0.00 -0.38 0.30 0.00 0.07 -0.23 0.00 7 1 -0.37 -0.43 0.00 -0.10 0.28 0.00 -0.16 -0.71 0.00 8 1 -0.55 -0.08 0.00 -0.26 -0.34 0.00 -0.13 -0.22 0.00 16 17 18 A A A Frequencies -- 3238.6192 3249.0161 3284.8424 Red. masses -- 1.0910 1.0941 1.0982 Frc consts -- 6.7419 6.8047 6.9815 IR Inten -- 6.3047 1.0358 1.5274 Raman Activ -- 108.7157 107.5610 114.7663 Depolar (P) -- 0.4458 0.2956 0.2257 Depolar (U) -- 0.6166 0.4563 0.3683 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 0.01 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.04 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 6 1 0.04 0.20 0.00 0.01 0.05 0.00 0.20 0.96 0.00 7 1 0.86 -0.45 0.00 0.08 -0.04 0.00 -0.18 0.09 0.00 8 1 0.02 -0.09 0.00 -0.25 0.96 0.00 0.01 -0.03 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 84.99862 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 213.12973 332.58180 545.71152 X 0.99667 -0.08158 0.00000 Y 0.08158 0.99667 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40639 0.26043 0.15872 Rotational constants (GHZ): 8.46781 5.42646 3.30713 Zero-point vibrational energy 145352.2 (Joules/Mol) 34.74002 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 678.63 882.60 884.89 1050.04 1070.75 (Kelvin) 1155.99 1243.42 1275.99 1296.66 1549.11 1675.52 1838.81 1971.52 2101.85 2227.48 4659.65 4674.60 4726.15 Zero-point correction= 0.055362 (Hartree/Particle) Thermal correction to Energy= 0.059269 Thermal correction to Enthalpy= 0.060213 Thermal correction to Gibbs Free Energy= 0.028212 Sum of electronic and zero-point Energies= -568.991692 Sum of electronic and thermal Energies= -568.987785 Sum of electronic and thermal Enthalpies= -568.986841 Sum of electronic and thermal Free Energies= -569.018842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.192 13.966 67.352 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.234 Rotational 0.889 2.981 25.162 Vibrational 35.414 8.004 2.957 Vibration 1 0.829 1.313 0.733 Vibration 2 0.973 1.003 0.427 Vibration 3 0.975 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.105558D-12 -12.976511 -29.879520 Total V=0 0.307660D+13 12.488071 28.754847 Vib (Bot) 0.486762D-25 -25.312683 -58.284607 Vib (Bot) 1 0.357102D+00 -0.447208 -1.029734 Vib (Bot) 2 0.240042D+00 -0.619712 -1.426940 Vib (Bot) 3 0.239023D+00 -0.621559 -1.431194 Vib (V=0) 0.141873D+01 0.151899 0.349761 Vib (V=0) 1 0.111443D+01 0.047052 0.108341 Vib (V=0) 2 0.105464D+01 0.023102 0.053195 Vib (V=0) 3 0.105420D+01 0.022921 0.052778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308016D+08 7.488573 17.243077 Rotational 0.704043D+05 4.847599 11.162010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000063926 -0.000028474 0.000051281 2 6 -0.000185339 0.000030219 -0.000218386 3 7 0.000154162 -0.000018366 0.000123383 4 6 0.000034533 -0.000008056 -0.000056007 5 6 -0.000091934 0.000020850 0.000031796 6 1 -0.000005569 0.000003178 0.000001058 7 1 -0.000004685 -0.000000927 0.000034839 8 1 0.000034904 0.000001576 0.000032036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218386 RMS 0.000078429 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000064( 1) -0.000028( 9) 0.000051( 17) 2 C -0.000185( 2) 0.000030( 10) -0.000218( 18) 3 N 0.000154( 3) -0.000018( 11) 0.000123( 19) 4 C 0.000035( 4) -0.000008( 12) -0.000056( 20) 5 C -0.000092( 5) 0.000021( 13) 0.000032( 21) 6 H -0.000006( 6) 0.000003( 14) 0.000001( 22) 7 H -0.000005( 7) -0.000001( 15) 0.000035( 23) 8 H 0.000035( 8) 0.000002( 16) 0.000032( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000218386 RMS 0.000078429 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 --- 0.02492 0.03486 0.05027 0.05492 0.06306 Eigenvalues --- 0.11178 0.15391 0.16120 0.19539 0.21993 Eigenvalues --- 0.28475 0.36067 0.55535 0.73096 0.76156 Eigenvalues --- 0.97998 1.23649 1.29212 Angle between quadratic step and forces= 54.68 degrees. Linear search not attempted -- first point. TrRot= 0.000019 -0.000063 -0.000049 0.000009 -0.000012 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59041 0.00006 0.00000 0.00011 0.00015 -1.59026 Y1 0.00026 -0.00003 0.00000 -0.00021 -0.00030 -0.00004 Z1 -1.59873 0.00005 0.00000 0.00007 0.00001 -1.59873 X2 -1.51598 -0.00019 0.00000 -0.00014 -0.00014 -1.51612 Y2 -0.00023 0.00003 0.00000 0.00020 0.00011 -0.00012 Z2 1.70797 -0.00022 0.00000 -0.00045 -0.00052 1.70745 X3 0.72852 0.00015 0.00000 0.00009 0.00008 0.72860 Y3 -0.00002 -0.00002 0.00000 -0.00012 -0.00017 -0.00019 Z3 2.70547 0.00012 0.00000 0.00005 0.00001 2.70547 X4 2.54911 0.00003 0.00000 0.00006 0.00007 2.54917 Y4 -0.00007 -0.00001 0.00000 -0.00009 -0.00011 -0.00018 Z4 0.84448 -0.00006 0.00000 -0.00002 -0.00004 0.84444 X5 1.68639 -0.00009 0.00000 -0.00017 -0.00014 1.68625 Y5 -0.00025 0.00002 0.00000 0.00018 0.00014 -0.00010 Z5 -1.58718 0.00003 0.00000 0.00005 0.00002 -1.58716 X6 2.76069 -0.00001 0.00000 -0.00036 -0.00030 2.76039 Y6 -0.00038 0.00000 0.00000 0.00031 0.00030 -0.00008 Z6 -3.32462 0.00000 0.00000 -0.00006 -0.00008 -3.32470 X7 4.52494 0.00000 0.00000 -0.00005 -0.00005 4.52489 Y7 -0.00011 0.00000 0.00000 -0.00013 -0.00012 -0.00022 Z7 1.38588 0.00003 0.00000 0.00042 0.00043 1.38631 X8 -3.25588 0.00003 0.00000 0.00035 0.00033 -3.25555 Y8 -0.00026 0.00000 0.00000 0.00026 0.00014 -0.00012 Z8 2.78856 0.00003 0.00000 0.00027 0.00018 2.78874 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.172324D-07 Optimization completed. -- Stationary point found. 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SMITH Job cpu time: 0 days 0 hours 13 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 04:51:20 2010.