Entering Link 1 = C:\G03W\l1.exe PID= 2188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** --------------------------------------- # opt b3lyp/6-311g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Geometry optimisation for N4S4 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.30307 0. 0.85416 N 1.444 1.34871 -0.05029 N 1.444 -1.34871 -0.05029 S 0. 1.30307 -0.81015 N -1.444 1.34871 -0.05029 S -1.30307 0. 0.85416 N -1.444 -1.34871 -0.05029 S 0. -1.30307 -0.81015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 estimate D2E/DX2 ! ! R2 R(1,3) 1.63 estimate D2E/DX2 ! ! R3 R(2,4) 1.6324 estimate D2E/DX2 ! ! R4 R(3,8) 1.6324 estimate D2E/DX2 ! ! R5 R(4,5) 1.6324 estimate D2E/DX2 ! ! R6 R(5,6) 1.63 estimate D2E/DX2 ! ! R7 R(6,7) 1.63 estimate D2E/DX2 ! ! R8 R(7,8) 1.6324 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.671 estimate D2E/DX2 ! ! A2 A(1,2,4) 99.1299 estimate D2E/DX2 ! ! A3 A(1,3,8) 99.1299 estimate D2E/DX2 ! ! A4 A(2,4,5) 124.4066 estimate D2E/DX2 ! ! A5 A(4,5,6) 99.1299 estimate D2E/DX2 ! ! A6 A(5,6,7) 111.671 estimate D2E/DX2 ! ! A7 A(6,7,8) 99.1299 estimate D2E/DX2 ! ! A8 A(3,8,7) 124.4066 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 73.3085 estimate D2E/DX2 ! ! D2 D(2,1,3,8) -73.3085 estimate D2E/DX2 ! ! D3 D(1,2,4,5) 60.4857 estimate D2E/DX2 ! ! D4 D(1,3,8,7) -60.4857 estimate D2E/DX2 ! ! D5 D(2,4,5,6) -60.4857 estimate D2E/DX2 ! ! D6 D(4,5,6,7) -73.3085 estimate D2E/DX2 ! ! D7 D(5,6,7,8) 73.3085 estimate D2E/DX2 ! ! D8 D(6,7,8,3) 60.4857 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.303068 0.000000 0.854155 2 7 0 1.444002 1.348709 -0.050291 3 7 0 1.444002 -1.348709 -0.050291 4 16 0 0.000000 1.303068 -0.810151 5 7 0 -1.444002 1.348709 -0.050291 6 16 0 -1.303068 0.000000 0.854155 7 7 0 -1.444002 -1.348709 -0.050291 8 16 0 0.000000 -1.303068 -0.810151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.630000 0.000000 3 N 1.630000 2.697418 0.000000 4 S 2.483121 1.632364 3.113591 0.000000 5 N 3.191149 2.888004 3.951788 1.632364 0.000000 6 S 2.606137 3.191149 3.191149 2.483121 1.630000 7 N 3.191149 3.951788 2.888004 3.113591 2.697418 8 S 2.483121 3.113591 1.632364 2.606137 3.113591 6 7 8 6 S 0.000000 7 N 1.630000 0.000000 8 S 2.483121 1.632364 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.303068 0.854155 2 7 0 -1.348709 1.444002 -0.050291 3 7 0 1.348709 1.444002 -0.050291 4 16 0 -1.303068 0.000000 -0.810151 5 7 0 -1.348709 -1.444002 -0.050291 6 16 0 0.000000 -1.303068 0.854155 7 7 0 1.348709 -1.444002 -0.050291 8 16 0 1.303068 0.000000 -0.810151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6889483 1.6088039 1.1595690 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 813.5972121596 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (A1) Virtual (B2) (B1) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) The electronic state of the initial guess is 1-A1. 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) = -1811.59964259 A.U. after 14 cycles Convg = 0.3715D-08 -V/T = 2.0009 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) Virtual (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.99376 -88.99376 -88.98159 -88.98159 -14.38556 Alpha occ. eigenvalues -- -14.38556 -14.38556 -14.38555 -8.07479 -8.07478 Alpha occ. eigenvalues -- -8.06224 -8.06223 -6.03725 -6.03725 -6.03480 Alpha occ. eigenvalues -- -6.03479 -6.03069 -6.03068 -6.02522 -6.02522 Alpha occ. eigenvalues -- -6.02145 -6.02144 -6.01835 -6.01835 -1.09647 Alpha occ. eigenvalues -- -1.02003 -1.00796 -0.91939 -0.81980 -0.69328 Alpha occ. eigenvalues -- -0.68391 -0.62901 -0.55640 -0.54185 -0.48542 Alpha occ. eigenvalues -- -0.45611 -0.45369 -0.44421 -0.41133 -0.37257 Alpha occ. eigenvalues -- -0.34861 -0.34750 -0.33484 -0.30668 -0.30140 Alpha occ. eigenvalues -- -0.27265 Alpha virt. eigenvalues -- -0.15220 -0.12894 -0.08367 -0.00227 0.00515 Alpha virt. eigenvalues -- 0.01061 0.03340 0.04066 0.05039 0.10744 Alpha virt. eigenvalues -- 0.11421 0.11871 0.13144 0.13451 0.15737 Alpha virt. eigenvalues -- 0.18897 0.19159 0.19688 0.19865 0.21864 Alpha virt. eigenvalues -- 0.23997 0.25969 0.40475 0.42393 0.43942 Alpha virt. eigenvalues -- 0.44631 0.51822 0.55646 0.57036 0.57577 Alpha virt. eigenvalues -- 0.57938 0.59562 0.60495 0.61463 0.62863 Alpha virt. eigenvalues -- 0.64658 0.65958 0.66123 0.71986 0.73058 Alpha virt. eigenvalues -- 0.74560 0.77258 0.77451 0.79537 0.80805 Alpha virt. eigenvalues -- 0.81792 0.83094 0.83158 0.83517 0.84750 Alpha virt. eigenvalues -- 0.85091 0.85999 0.89934 0.93137 0.93339 Alpha virt. eigenvalues -- 0.94386 0.95345 0.96108 1.08381 1.13530 Alpha virt. eigenvalues -- 1.16087 1.19670 1.37008 1.43375 1.50715 Alpha virt. eigenvalues -- 1.54256 1.54453 1.62543 1.63020 1.66872 Alpha virt. eigenvalues -- 1.75814 1.75818 1.77129 1.78039 1.95365 Alpha virt. eigenvalues -- 1.96208 1.97946 2.02658 2.06432 2.10146 Alpha virt. eigenvalues -- 2.14114 2.14728 2.16898 2.18480 2.22923 Alpha virt. eigenvalues -- 2.24156 2.34226 2.39592 2.42685 2.51705 Alpha virt. eigenvalues -- 2.54233 2.56668 2.57349 2.61949 3.62756 Alpha virt. eigenvalues -- 3.66891 3.67046 3.69812 3.72687 3.76547 Alpha virt. eigenvalues -- 3.78576 3.80568 3.89264 3.90400 3.92013 Alpha virt. eigenvalues -- 3.99554 7.68543 7.75342 7.79284 7.79393 Alpha virt. eigenvalues -- 17.05607 17.07026 17.15343 17.15945 17.17920 Alpha virt. eigenvalues -- 17.24106 17.25415 17.25765 17.32385 17.33322 Alpha virt. eigenvalues -- 17.33455 17.35680 35.20548 35.24877 35.25941 Alpha virt. eigenvalues -- 35.29571 188.80077 188.86510 188.92191 188.92925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.550800 0.104917 0.104917 -0.197367 -0.034848 0.209731 2 N 0.104917 7.379280 -0.029216 0.105547 -0.010872 -0.034848 3 N 0.104917 -0.029216 7.379280 -0.033823 0.002059 -0.034848 4 S -0.197367 0.105547 -0.033823 15.577578 0.105547 -0.197367 5 N -0.034848 -0.010872 0.002059 0.105547 7.379280 0.104917 6 S 0.209731 -0.034848 -0.034848 -0.197367 0.104917 15.550800 7 N -0.034848 0.002059 -0.010872 -0.033823 -0.029216 0.104917 8 S -0.197367 -0.033823 0.105547 0.201682 -0.033823 -0.197367 7 8 1 S -0.034848 -0.197367 2 N 0.002059 -0.033823 3 N -0.010872 0.105547 4 S -0.033823 0.201682 5 N -0.029216 -0.033823 6 S 0.104917 -0.197367 7 N 7.379280 0.105547 8 S 0.105547 15.577578 Mulliken atomic charges: 1 1 S 0.494064 2 N -0.483045 3 N -0.483045 4 S 0.472026 5 N -0.483045 6 S 0.494064 7 N -0.483045 8 S 0.472026 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.494064 2 N -0.483045 3 N -0.483045 4 S 0.472026 5 N -0.483045 6 S 0.494064 7 N -0.483045 8 S 0.472026 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1108.8624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8698 Tot= 0.8698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6502 YY= -79.3155 ZZ= -72.0928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6307 YY= -2.2960 ZZ= 4.9267 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4483 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8184 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.7827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -609.5259 YYYY= -636.5608 ZZZZ= -299.4421 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.5238 XXZZ= -150.6005 YYZZ= -156.2268 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.135972121596D+02 E-N=-5.924081788573D+03 KE= 1.809959623438D+03 Symmetry A1 KE= 7.774935043097D+02 Symmetry A2 KE= 1.309957504598D+02 Symmetry B1 KE= 4.508632034511D+02 Symmetry B2 KE= 4.506071652173D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.069794677 0.000000000 0.103506746 2 7 -0.034762697 -0.012838217 0.015147167 3 7 -0.034762697 0.012838217 0.015147167 4 16 0.000000000 0.060703829 -0.133801081 5 7 0.034762697 -0.012838217 0.015147167 6 16 -0.069794677 0.000000000 0.103506746 7 7 0.034762697 0.012838217 0.015147167 8 16 0.000000000 -0.060703829 -0.133801081 ------------------------------------------------------------------- Cartesian Forces: Max 0.133801081 RMS 0.058007205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103812140 RMS 0.053378333 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02204 0.02208 0.04427 0.06410 0.13236 Eigenvalues --- 0.15440 0.22524 0.23310 0.25000 0.25000 Eigenvalues --- 0.42448 0.43573 0.44635 0.45437 0.45437 Eigenvalues --- 0.45636 0.45825 0.458281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82876873D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.05696286 RMS(Int)= 0.00370057 Iteration 2 RMS(Cart)= 0.00301860 RMS(Int)= 0.00179933 Iteration 3 RMS(Cart)= 0.00002383 RMS(Int)= 0.00179928 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00179928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 0.04019 0.00000 0.02623 0.02623 3.10648 R2 3.08025 0.04019 0.00000 0.02623 0.02623 3.10648 R3 3.08472 0.03041 0.00000 0.01997 0.01997 3.10469 R4 3.08472 0.03041 0.00000 0.01997 0.01997 3.10469 R5 3.08472 0.03041 0.00000 0.01997 0.01997 3.10469 R6 3.08025 0.04019 0.00000 0.02623 0.02623 3.10648 R7 3.08025 0.04019 0.00000 0.02623 0.02623 3.10648 R8 3.08472 0.03041 0.00000 0.01997 0.01997 3.10469 A1 1.94903 -0.03768 0.00000 -0.04142 -0.04184 1.90719 A2 1.73014 0.06002 0.00000 0.08200 0.08501 1.81515 A3 1.73014 0.06002 0.00000 0.08200 0.08501 1.81515 A4 2.17130 -0.10381 0.00000 -0.10230 -0.10232 2.06898 A5 1.73014 0.06002 0.00000 0.08200 0.08501 1.81515 A6 1.94903 -0.03768 0.00000 -0.04142 -0.04184 1.90719 A7 1.73014 0.06002 0.00000 0.08200 0.08501 1.81515 A8 2.17130 -0.10381 0.00000 -0.10230 -0.10232 2.06898 D1 1.27948 -0.05612 0.00000 -0.07648 -0.07408 1.20539 D2 -1.27948 0.05612 0.00000 0.07648 0.07408 -1.20539 D3 1.05568 -0.04129 0.00000 -0.05244 -0.05031 1.00537 D4 -1.05568 0.04129 0.00000 0.05244 0.05031 -1.00537 D5 -1.05568 0.04129 0.00000 0.05244 0.05031 -1.00537 D6 -1.27948 0.05612 0.00000 0.07648 0.07408 -1.20539 D7 1.27948 -0.05612 0.00000 -0.07648 -0.07408 1.20539 D8 1.05568 -0.04129 0.00000 -0.05244 -0.05031 1.00537 Item Value Threshold Converged? Maximum Force 0.103812 0.000450 NO RMS Force 0.053378 0.000300 NO Maximum Displacement 0.132764 0.001800 NO RMS Displacement 0.057595 0.001200 NO Predicted change in Energy=-6.837581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.317473 0.000000 0.905723 2 7 0 1.412268 1.340587 -0.040946 3 7 0 1.412268 -1.340587 -0.040946 4 16 0 0.000000 1.335061 -0.880407 5 7 0 -1.412268 1.340587 -0.040946 6 16 0 -1.317473 0.000000 0.905723 7 7 0 -1.412268 -1.340587 -0.040946 8 16 0 0.000000 -1.335061 -0.880407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.643880 0.000000 3 N 1.643880 2.681174 0.000000 4 S 2.590054 1.642932 3.139790 0.000000 5 N 3.185096 2.824535 3.894444 1.642932 0.000000 6 S 2.634945 3.185096 3.185096 2.590054 1.643880 7 N 3.185096 3.894444 2.824535 3.139790 2.681174 8 S 2.590054 3.139790 1.642932 2.670122 3.139790 6 7 8 6 S 0.000000 7 N 1.643880 0.000000 8 S 2.590054 1.642932 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.317473 0.909379 2 7 0 -1.340587 1.412268 -0.037290 3 7 0 1.340587 1.412268 -0.037290 4 16 0 -1.335061 0.000000 -0.876750 5 7 0 -1.340587 -1.412268 -0.037290 6 16 0 0.000000 -1.317473 0.909379 7 7 0 1.340587 -1.412268 -0.037290 8 16 0 1.335061 0.000000 -0.876750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5955234 1.5558854 1.1555651 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 800.8304814337 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) Virtual (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) = -1811.66291286 A.U. after 13 cycles Convg = 0.1522D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.048571658 0.000000000 0.056543867 2 7 -0.031679180 -0.013086032 0.012950538 3 7 -0.031679180 0.013086032 0.012950538 4 16 0.000000000 0.038292483 -0.082444943 5 7 0.031679180 -0.013086032 0.012950538 6 16 -0.048571658 0.000000000 0.056543867 7 7 0.031679180 0.013086032 0.012950538 8 16 0.000000000 -0.038292483 -0.082444943 ------------------------------------------------------------------- Cartesian Forces: Max 0.082444943 RMS 0.037086565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072925821 RMS 0.034638919 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.25D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.788 Quartic linear search produced a step of 1.41602. Iteration 1 RMS(Cart)= 0.08255642 RMS(Int)= 0.00850970 Iteration 2 RMS(Cart)= 0.00645099 RMS(Int)= 0.00575192 Iteration 3 RMS(Cart)= 0.00013037 RMS(Int)= 0.00575158 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00575158 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00575158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10648 0.01982 0.03714 0.00000 0.03714 3.14362 R2 3.10648 0.01982 0.03714 0.00000 0.03714 3.14362 R3 3.10469 0.01464 0.02828 0.00000 0.02828 3.13297 R4 3.10469 0.01464 0.02828 0.00000 0.02828 3.13297 R5 3.10469 0.01464 0.02828 0.00000 0.02828 3.13297 R6 3.10648 0.01982 0.03714 0.00000 0.03714 3.14362 R7 3.10648 0.01982 0.03714 0.00000 0.03714 3.14362 R8 3.10469 0.01464 0.02828 0.00000 0.02828 3.13297 A1 1.90719 -0.02406 -0.05924 0.00000 -0.05953 1.84766 A2 1.81515 0.04290 0.12038 0.00000 0.12948 1.94464 A3 1.81515 0.04290 0.12038 0.00000 0.12948 1.94464 A4 2.06898 -0.07293 -0.14489 0.00000 -0.14396 1.92502 A5 1.81515 0.04290 0.12038 0.00000 0.12948 1.94464 A6 1.90719 -0.02406 -0.05924 0.00000 -0.05953 1.84766 A7 1.81515 0.04290 0.12038 0.00000 0.12948 1.94464 A8 2.06898 -0.07293 -0.14489 0.00000 -0.14396 1.92502 D1 1.20539 -0.03508 -0.10490 0.00000 -0.09710 1.10829 D2 -1.20539 0.03508 0.10490 0.00000 0.09710 -1.10829 D3 1.00537 -0.02392 -0.07124 0.00000 -0.06387 0.94150 D4 -1.00537 0.02392 0.07124 0.00000 0.06387 -0.94150 D5 -1.00537 0.02392 0.07124 0.00000 0.06387 -0.94150 D6 -1.20539 0.03508 0.10490 0.00000 0.09710 -1.10829 D7 1.20539 -0.03508 -0.10490 0.00000 -0.09710 1.10829 D8 1.00537 -0.02392 -0.07124 0.00000 -0.06387 0.94150 Item Value Threshold Converged? Maximum Force 0.072926 0.000450 NO RMS Force 0.034639 0.000300 NO Maximum Displacement 0.175920 0.001800 NO RMS Displacement 0.083453 0.001200 NO Predicted change in Energy=-4.474397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.338172 0.000000 0.973958 2 7 0 1.360516 1.327362 -0.028518 3 7 0 1.360516 -1.327362 -0.028518 4 16 0 0.000000 1.395366 -0.973499 5 7 0 -1.360516 1.327362 -0.028518 6 16 0 -1.338172 0.000000 0.973958 7 7 0 -1.360516 -1.327362 -0.028518 8 16 0 0.000000 -1.395366 -0.973499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.663535 0.000000 3 N 1.663535 2.654724 0.000000 4 S 2.744146 1.657896 3.187043 0.000000 5 N 3.170136 2.721031 3.801523 1.657896 0.000000 6 S 2.676343 3.170136 3.170136 2.744146 1.663535 7 N 3.170136 3.801523 2.721031 3.187043 2.654724 8 S 2.744146 3.187043 1.657896 2.790732 3.187043 6 7 8 6 S 0.000000 7 N 1.663535 0.000000 8 S 2.744146 1.657896 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.338172 0.982478 2 7 0 -1.327362 1.360516 -0.019998 3 7 0 1.327362 1.360516 -0.019998 4 16 0 -1.395366 0.000000 -0.964980 5 7 0 -1.327362 -1.360516 -0.019998 6 16 0 0.000000 -1.338172 0.982478 7 7 0 1.327362 -1.360516 -0.019998 8 16 0 1.395366 0.000000 -0.964980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4887160 1.4670829 1.1450141 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 783.5365630790 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (A1) Virtual (B2) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) = -1811.70705915 A.U. after 12 cycles Convg = 0.8009D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.019143821 0.000000000 -0.002668513 2 7 -0.019429231 -0.008610820 0.008694005 3 7 -0.019429231 0.008610820 0.008694005 4 16 0.000000000 0.009077927 -0.014719498 5 7 0.019429231 -0.008610820 0.008694005 6 16 -0.019143821 0.000000000 -0.002668513 7 7 0.019429231 0.008610820 0.008694005 8 16 0.000000000 -0.009077927 -0.014719498 ------------------------------------------------------------------- Cartesian Forces: Max 0.019429231 RMS 0.011996990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019090373 RMS 0.010247409 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.02208 0.02213 0.04258 0.05254 0.15114 Eigenvalues --- 0.17538 0.24016 0.24504 0.24695 0.30764 Eigenvalues --- 0.43097 0.43676 0.44346 0.45438 0.45574 Eigenvalues --- 0.45650 0.45828 0.482181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.07663217D-03. Quartic linear search produced a step of 0.34879. Iteration 1 RMS(Cart)= 0.06280541 RMS(Int)= 0.00529063 Iteration 2 RMS(Cart)= 0.00627682 RMS(Int)= 0.00018311 Iteration 3 RMS(Cart)= 0.00003051 RMS(Int)= 0.00018134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14362 -0.00418 0.01295 -0.02711 -0.01415 3.12947 R2 3.14362 -0.00418 0.01295 -0.02711 -0.01415 3.12947 R3 3.13297 -0.00371 0.00986 -0.02200 -0.01213 3.12083 R4 3.13297 -0.00371 0.00986 -0.02200 -0.01213 3.12083 R5 3.13297 -0.00371 0.00986 -0.02200 -0.01213 3.12083 R6 3.14362 -0.00418 0.01295 -0.02711 -0.01415 3.12947 R7 3.14362 -0.00418 0.01295 -0.02711 -0.01415 3.12947 R8 3.13297 -0.00371 0.00986 -0.02200 -0.01213 3.12083 A1 1.84766 0.00325 -0.02076 0.04958 0.02877 1.87643 A2 1.94464 0.01540 0.04516 0.02704 0.07192 2.01655 A3 1.94464 0.01540 0.04516 0.02704 0.07192 2.01655 A4 1.92502 -0.01909 -0.05021 -0.00024 -0.05048 1.87454 A5 1.94464 0.01540 0.04516 0.02704 0.07192 2.01655 A6 1.84766 0.00325 -0.02076 0.04958 0.02877 1.87643 A7 1.94464 0.01540 0.04516 0.02704 0.07192 2.01655 A8 1.92502 -0.01909 -0.05021 -0.00024 -0.05048 1.87454 D1 1.10829 -0.01232 -0.03387 -0.12186 -0.15597 0.95232 D2 -1.10829 0.01232 0.03387 0.12186 0.15597 -0.95232 D3 0.94150 -0.00472 -0.02228 0.09643 0.07391 1.01541 D4 -0.94150 0.00472 0.02228 -0.09643 -0.07391 -1.01541 D5 -0.94150 0.00472 0.02228 -0.09643 -0.07391 -1.01541 D6 -1.10829 0.01232 0.03387 0.12186 0.15597 -0.95232 D7 1.10829 -0.01232 -0.03387 -0.12186 -0.15597 0.95232 D8 0.94150 -0.00472 -0.02228 0.09643 0.07391 1.01541 Item Value Threshold Converged? Maximum Force 0.019090 0.000450 NO RMS Force 0.010247 0.000300 NO Maximum Displacement 0.192472 0.001800 NO RMS Displacement 0.062603 0.001200 NO Predicted change in Energy=-7.002227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.440023 0.000000 0.959512 2 7 0 1.330995 1.335609 -0.013497 3 7 0 1.330995 -1.335609 -0.013497 4 16 0 0.000000 1.399064 -0.989095 5 7 0 -1.330995 1.335609 -0.013497 6 16 0 -1.440023 0.000000 0.959512 7 7 0 -1.330995 -1.335609 -0.013497 8 16 0 0.000000 -1.399064 -0.989095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.656045 0.000000 3 N 1.656045 2.671217 0.000000 4 S 2.797878 1.651474 3.194022 0.000000 5 N 3.226320 2.661990 3.771153 1.651474 0.000000 6 S 2.880047 3.226320 3.226320 2.797878 1.656045 7 N 3.226320 3.771153 2.661990 3.194022 2.671217 8 S 2.797878 3.194022 1.651474 2.798128 3.194022 6 7 8 6 S 0.000000 7 N 1.656045 0.000000 8 S 2.797878 1.651474 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.440023 -0.973910 2 7 0 1.335609 1.330995 -0.000901 3 7 0 -1.335609 1.330995 -0.000901 4 16 0 1.399064 0.000000 0.974698 5 7 0 1.335609 -1.330995 -0.000901 6 16 0 0.000000 -1.440023 -0.973910 7 7 0 -1.335609 -1.330995 -0.000901 8 16 0 -1.399064 0.000000 0.974698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4586059 1.4307458 1.1060851 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.1835862694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (A2) Virtual (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) = -1811.71387346 A.U. after 14 cycles Convg = 0.8045D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000310366 0.000000000 -0.004147504 2 7 -0.004257901 -0.008563205 0.000013858 3 7 -0.004257901 0.008563205 0.000013858 4 16 0.000000000 0.004057014 0.004119787 5 7 0.004257901 -0.008563205 0.000013858 6 16 -0.000310366 0.000000000 -0.004147504 7 7 0.004257901 0.008563205 0.000013858 8 16 0.000000000 -0.004057014 0.004119787 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563205 RMS 0.004412548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006478484 RMS 0.003745652 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 9.73D-01 RLast= 3.85D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02206 0.02993 0.04257 0.04525 0.13817 Eigenvalues --- 0.15767 0.24286 0.24493 0.24979 0.26842 Eigenvalues --- 0.43291 0.43678 0.44319 0.45438 0.45574 Eigenvalues --- 0.45661 0.45826 0.497631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59781855D-03. Quartic linear search produced a step of 0.08015. Iteration 1 RMS(Cart)= 0.02917096 RMS(Int)= 0.00084384 Iteration 2 RMS(Cart)= 0.00094607 RMS(Int)= 0.00003287 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12947 -0.00648 -0.00113 -0.01658 -0.01771 3.11176 R2 3.12947 -0.00648 -0.00113 -0.01658 -0.01771 3.11176 R3 3.12083 -0.00445 -0.00097 -0.01168 -0.01265 3.10818 R4 3.12083 -0.00445 -0.00097 -0.01168 -0.01265 3.10818 R5 3.12083 -0.00445 -0.00097 -0.01168 -0.01265 3.10818 R6 3.12947 -0.00648 -0.00113 -0.01658 -0.01771 3.11176 R7 3.12947 -0.00648 -0.00113 -0.01658 -0.01771 3.11176 R8 3.12083 -0.00445 -0.00097 -0.01168 -0.01265 3.10818 A1 1.87643 -0.00288 0.00231 -0.00841 -0.00612 1.87032 A2 2.01655 0.00291 0.00576 0.02343 0.02914 2.04569 A3 2.01655 0.00291 0.00576 0.02343 0.02914 2.04569 A4 1.87454 -0.00198 -0.00405 -0.01040 -0.01445 1.86009 A5 2.01655 0.00291 0.00576 0.02343 0.02914 2.04569 A6 1.87643 -0.00288 0.00231 -0.00841 -0.00612 1.87032 A7 2.01655 0.00291 0.00576 0.02343 0.02914 2.04569 A8 1.87454 -0.00198 -0.00405 -0.01040 -0.01445 1.86009 D1 0.95232 -0.00038 -0.01250 0.03443 0.02188 0.97420 D2 -0.95232 0.00038 0.01250 -0.03443 -0.02188 -0.97420 D3 1.01541 -0.00278 0.00592 -0.06133 -0.05545 0.95996 D4 -1.01541 0.00278 -0.00592 0.06133 0.05545 -0.95996 D5 -1.01541 0.00278 -0.00592 0.06133 0.05545 -0.95996 D6 -0.95232 0.00038 0.01250 -0.03443 -0.02188 -0.97420 D7 0.95232 -0.00038 -0.01250 0.03443 0.02188 0.97420 D8 1.01541 -0.00278 0.00592 -0.06133 -0.05545 0.95996 Item Value Threshold Converged? Maximum Force 0.006478 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.081778 0.001800 NO RMS Displacement 0.028903 0.001200 NO Predicted change in Energy=-8.743124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.419999 0.000000 0.959163 2 7 0 1.318530 1.325065 -0.013170 3 7 0 1.318530 -1.325065 -0.013170 4 16 0 0.000000 1.442339 -0.989400 5 7 0 -1.318530 1.325065 -0.013170 6 16 0 -1.419999 0.000000 0.959163 7 7 0 -1.318530 -1.325065 -0.013170 8 16 0 0.000000 -1.442339 -0.989400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.646671 0.000000 3 N 1.646671 2.650131 0.000000 4 S 2.809562 1.644779 3.217153 0.000000 5 N 3.193865 2.637060 3.738620 1.644779 0.000000 6 S 2.839999 3.193865 3.193865 2.809562 1.646671 7 N 3.193865 3.738620 2.637060 3.217153 2.650131 8 S 2.809562 3.217153 1.644779 2.884678 3.217153 6 7 8 6 S 0.000000 7 N 1.646671 0.000000 8 S 2.809562 1.644779 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.419999 -0.973689 2 7 0 1.325065 1.318530 -0.001355 3 7 0 -1.325065 1.318530 -0.001355 4 16 0 1.442339 0.000000 0.974874 5 7 0 1.325065 -1.318530 -0.001355 6 16 0 0.000000 -1.419999 -0.973689 7 7 0 -1.325065 -1.318530 -0.001355 8 16 0 -1.442339 0.000000 0.974874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4534486 1.4326149 1.1042013 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.6593609251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (A1) Virtual (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) = -1811.71468412 A.U. after 12 cycles Convg = 0.4715D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000980244 0.000000000 -0.005206565 2 7 -0.000241243 -0.001373613 0.000036942 3 7 -0.000241243 0.001373613 0.000036942 4 16 0.000000000 -0.001823552 0.005132681 5 7 0.000241243 -0.001373613 0.000036942 6 16 0.000980244 0.000000000 -0.005206565 7 7 0.000241243 0.001373613 0.000036942 8 16 0.000000000 0.001823552 0.005132681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005206565 RMS 0.002266269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004804281 RMS 0.002244827 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 9.27D-01 RLast= 1.41D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02207 0.03425 0.04237 0.04297 0.11419 Eigenvalues --- 0.15948 0.24431 0.24478 0.25829 0.29428 Eigenvalues --- 0.43352 0.43656 0.44293 0.45440 0.45570 Eigenvalues --- 0.45661 0.45826 0.482411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15849966D-04. Quartic linear search produced a step of -0.03562. Iteration 1 RMS(Cart)= 0.01406122 RMS(Int)= 0.00009330 Iteration 2 RMS(Cart)= 0.00011151 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11176 -0.00341 0.00063 -0.01009 -0.00946 3.10230 R2 3.11176 -0.00341 0.00063 -0.01009 -0.00946 3.10230 R3 3.10818 -0.00217 0.00045 -0.00667 -0.00622 3.10196 R4 3.10818 -0.00217 0.00045 -0.00667 -0.00622 3.10196 R5 3.10818 -0.00217 0.00045 -0.00667 -0.00622 3.10196 R6 3.11176 -0.00341 0.00063 -0.01009 -0.00946 3.10230 R7 3.11176 -0.00341 0.00063 -0.01009 -0.00946 3.10230 R8 3.10818 -0.00217 0.00045 -0.00667 -0.00622 3.10196 A1 1.87032 0.00123 0.00022 0.00198 0.00220 1.87251 A2 2.04569 -0.00109 -0.00104 0.00382 0.00278 2.04847 A3 2.04569 -0.00109 -0.00104 0.00382 0.00278 2.04847 A4 1.86009 0.00480 0.00051 0.01270 0.01322 1.87330 A5 2.04569 -0.00109 -0.00104 0.00382 0.00278 2.04847 A6 1.87032 0.00123 0.00022 0.00198 0.00220 1.87251 A7 2.04569 -0.00109 -0.00104 0.00382 0.00278 2.04847 A8 1.86009 0.00480 0.00051 0.01270 0.01322 1.87330 D1 0.97420 0.00010 -0.00078 -0.01208 -0.01286 0.96134 D2 -0.97420 -0.00010 0.00078 0.01208 0.01286 -0.96134 D3 0.95996 0.00063 0.00198 0.00594 0.00791 0.96787 D4 -0.95996 -0.00063 -0.00198 -0.00594 -0.00791 -0.96787 D5 -0.95996 -0.00063 -0.00198 -0.00594 -0.00791 -0.96787 D6 -0.97420 -0.00010 0.00078 0.01208 0.01286 -0.96134 D7 0.97420 0.00010 -0.00078 -0.01208 -0.01286 0.96134 D8 0.95996 0.00063 0.00198 0.00594 0.00791 0.96787 Item Value Threshold Converged? Maximum Force 0.004804 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.038730 0.001800 NO RMS Displacement 0.014013 0.001200 NO Predicted change in Energy=-1.591715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.440494 0.000000 0.951841 2 7 0 1.322347 1.322107 -0.014150 3 7 0 1.322347 -1.322107 -0.014150 4 16 0 0.000000 1.435165 -0.980118 5 7 0 -1.322347 1.322107 -0.014150 6 16 0 -1.440494 0.000000 0.951841 7 7 0 -1.322347 -1.322107 -0.014150 8 16 0 0.000000 -1.435165 -0.980118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.641666 0.000000 3 N 1.641666 2.644215 0.000000 4 S 2.804851 1.641486 3.206906 0.000000 5 N 3.211604 2.644693 3.739823 1.641486 0.000000 6 S 2.880989 3.211604 3.211604 2.804851 1.641666 7 N 3.211604 3.739823 2.644693 3.206906 2.644215 8 S 2.804851 3.206906 1.641486 2.870330 3.206906 6 7 8 6 S 0.000000 7 N 1.641666 0.000000 8 S 2.804851 1.641486 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.440494 0.965983 2 7 0 -1.322107 1.322347 -0.000008 3 7 0 1.322107 1.322347 -0.000008 4 16 0 -1.435165 0.000000 -0.965976 5 7 0 -1.322107 -1.322347 -0.000008 6 16 0 0.000000 -1.440494 0.965983 7 7 0 1.322107 -1.322347 -0.000008 8 16 0 1.435165 0.000000 -0.965976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4482933 1.4440909 1.0980721 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 777.0756166641 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) Virtual (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) = -1811.71484853 A.U. after 15 cycles Convg = 0.1892D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000878251 0.000000000 -0.000942302 2 7 0.000054138 -0.000174885 -0.000011672 3 7 0.000054138 0.000174885 -0.000011672 4 16 0.000000000 -0.000546128 0.000965646 5 7 -0.000054138 -0.000174885 -0.000011672 6 16 0.000878251 0.000000000 -0.000942302 7 7 -0.000054138 0.000174885 -0.000011672 8 16 0.000000000 0.000546128 0.000965646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965646 RMS 0.000496428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000669592 RMS 0.000512230 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.03D+00 RLast= 4.26D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02206 0.03635 0.04231 0.04238 0.13631 Eigenvalues --- 0.16103 0.24422 0.24443 0.26175 0.27965 Eigenvalues --- 0.39125 0.43317 0.43685 0.44307 0.45440 Eigenvalues --- 0.45660 0.45725 0.458261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24163747D-05. Quartic linear search produced a step of 0.04405. Iteration 1 RMS(Cart)= 0.00378950 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10230 -0.00067 -0.00042 -0.00123 -0.00164 3.10066 R2 3.10230 -0.00067 -0.00042 -0.00123 -0.00164 3.10066 R3 3.10196 -0.00061 -0.00027 -0.00118 -0.00145 3.10050 R4 3.10196 -0.00061 -0.00027 -0.00118 -0.00145 3.10050 R5 3.10196 -0.00061 -0.00027 -0.00118 -0.00145 3.10050 R6 3.10230 -0.00067 -0.00042 -0.00123 -0.00164 3.10066 R7 3.10230 -0.00067 -0.00042 -0.00123 -0.00164 3.10066 R8 3.10196 -0.00061 -0.00027 -0.00118 -0.00145 3.10050 A1 1.87251 0.00007 0.00010 -0.00026 -0.00017 1.87235 A2 2.04847 -0.00063 0.00012 -0.00302 -0.00290 2.04557 A3 2.04847 -0.00063 0.00012 -0.00302 -0.00290 2.04557 A4 1.87330 -0.00014 0.00058 -0.00190 -0.00132 1.87199 A5 2.04847 -0.00063 0.00012 -0.00302 -0.00290 2.04557 A6 1.87251 0.00007 0.00010 -0.00026 -0.00017 1.87235 A7 2.04847 -0.00063 0.00012 -0.00302 -0.00290 2.04557 A8 1.87330 -0.00014 0.00058 -0.00190 -0.00132 1.87199 D1 0.96134 0.00051 -0.00057 0.00413 0.00356 0.96490 D2 -0.96134 -0.00051 0.00057 -0.00413 -0.00356 -0.96490 D3 0.96787 0.00028 0.00035 -0.00020 0.00015 0.96802 D4 -0.96787 -0.00028 -0.00035 0.00020 -0.00015 -0.96802 D5 -0.96787 -0.00028 -0.00035 0.00020 -0.00015 -0.96802 D6 -0.96134 -0.00051 0.00057 -0.00413 -0.00356 -0.96490 D7 0.96134 0.00051 -0.00057 0.00413 0.00356 0.96490 D8 0.96787 0.00028 0.00035 -0.00020 0.00015 0.96802 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.011501 0.001800 NO RMS Displacement 0.003789 0.001200 NO Predicted change in Energy=-1.152687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.434409 0.000000 0.952125 2 7 0 1.321086 1.321326 -0.014038 3 7 0 1.321086 -1.321326 -0.014038 4 16 0 0.000000 1.432628 -0.980627 5 7 0 -1.321086 1.321326 -0.014038 6 16 0 -1.434409 0.000000 0.952125 7 7 0 -1.321086 -1.321326 -0.014038 8 16 0 0.000000 -1.432628 -0.980627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.640797 0.000000 3 N 1.640797 2.642652 0.000000 4 S 2.800978 1.640716 3.203720 0.000000 5 N 3.205015 2.642171 3.736934 1.640716 0.000000 6 S 2.868817 3.205015 3.205015 2.800978 1.640797 7 N 3.205015 3.736934 2.642171 3.203720 2.642652 8 S 2.800978 3.203720 1.640716 2.865255 3.203720 6 7 8 6 S 0.000000 7 N 1.640797 0.000000 8 S 2.800978 1.640716 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.434409 -0.966311 2 7 0 1.321326 1.321086 -0.000148 3 7 0 -1.321326 1.321086 -0.000148 4 16 0 1.432628 0.000000 0.966441 5 7 0 1.321326 -1.321086 -0.000148 6 16 0 0.000000 -1.434409 -0.966311 7 7 0 -1.321326 -1.321086 -0.000148 8 16 0 -1.432628 0.000000 0.966441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4503009 1.4490911 1.1025914 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.0363431661 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (A1) Virtual (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) 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) = -1811.71486078 A.U. after 13 cycles Convg = 0.7620D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000164668 0.000000000 -0.000002223 2 7 0.000207528 0.000045604 -0.000058780 3 7 0.000207528 -0.000045604 -0.000058780 4 16 0.000000000 -0.000014214 0.000119783 5 7 -0.000207528 0.000045604 -0.000058780 6 16 0.000164668 0.000000000 -0.000002223 7 7 -0.000207528 -0.000045604 -0.000058780 8 16 0.000000000 0.000014214 0.000119783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207528 RMS 0.000107578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227642 RMS 0.000095716 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 Trust test= 1.06D+00 RLast= 1.04D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02206 0.03519 0.04248 0.04254 0.12526 Eigenvalues --- 0.16056 0.24428 0.24437 0.26329 0.33852 Eigenvalues --- 0.36052 0.43314 0.43675 0.44303 0.45440 Eigenvalues --- 0.45660 0.45826 0.459981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46015682D-06. Quartic linear search produced a step of 0.06372. Iteration 1 RMS(Cart)= 0.00089230 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10066 0.00002 -0.00010 0.00034 0.00023 3.10089 R2 3.10066 0.00002 -0.00010 0.00034 0.00023 3.10089 R3 3.10050 0.00007 -0.00009 0.00035 0.00026 3.10076 R4 3.10050 0.00007 -0.00009 0.00035 0.00026 3.10076 R5 3.10050 0.00007 -0.00009 0.00035 0.00026 3.10076 R6 3.10066 0.00002 -0.00010 0.00034 0.00023 3.10089 R7 3.10066 0.00002 -0.00010 0.00034 0.00023 3.10089 R8 3.10050 0.00007 -0.00009 0.00035 0.00026 3.10076 A1 1.87235 0.00009 -0.00001 0.00035 0.00034 1.87268 A2 2.04557 -0.00010 -0.00018 -0.00048 -0.00067 2.04491 A3 2.04557 -0.00010 -0.00018 -0.00048 -0.00067 2.04491 A4 1.87199 0.00023 -0.00008 0.00070 0.00062 1.87260 A5 2.04557 -0.00010 -0.00018 -0.00048 -0.00067 2.04491 A6 1.87235 0.00009 -0.00001 0.00035 0.00034 1.87268 A7 2.04557 -0.00010 -0.00018 -0.00048 -0.00067 2.04491 A8 1.87199 0.00023 -0.00008 0.00070 0.00062 1.87260 D1 0.96490 0.00010 0.00023 0.00178 0.00201 0.96691 D2 -0.96490 -0.00010 -0.00023 -0.00178 -0.00201 -0.96691 D3 0.96802 -0.00001 0.00001 -0.00129 -0.00128 0.96674 D4 -0.96802 0.00001 -0.00001 0.00129 0.00128 -0.96674 D5 -0.96802 0.00001 -0.00001 0.00129 0.00128 -0.96674 D6 -0.96490 -0.00010 -0.00023 -0.00178 -0.00201 -0.96691 D7 0.96490 0.00010 0.00023 0.00178 0.00201 0.96691 D8 0.96802 -0.00001 0.00001 -0.00129 -0.00128 0.96674 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.002084 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-7.787048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.433306 0.000000 0.952042 2 7 0 1.321495 1.321588 -0.014146 3 7 0 1.321495 -1.321588 -0.014146 4 16 0 0.000000 1.433560 -0.980328 5 7 0 -1.321495 1.321588 -0.014146 6 16 0 -1.433306 0.000000 0.952042 7 7 0 -1.321495 -1.321588 -0.014146 8 16 0 0.000000 -1.433560 -0.980328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.640919 0.000000 3 N 1.640919 2.643175 0.000000 4 S 2.800628 1.640852 3.204793 0.000000 5 N 3.204535 2.642990 3.737884 1.640852 0.000000 6 S 2.866612 3.204535 3.204535 2.800628 1.640919 7 N 3.204535 3.737884 2.642990 3.204793 2.643175 8 S 2.800628 3.204793 1.640852 2.867120 3.204793 6 7 8 6 S 0.000000 7 N 1.640919 0.000000 8 S 2.800628 1.640852 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.433306 0.966186 2 7 0 -1.321588 1.321495 -0.000002 3 7 0 1.321588 1.321495 -0.000002 4 16 0 -1.433560 0.000000 -0.966184 5 7 0 -1.321588 -1.321495 -0.000002 6 16 0 0.000000 -1.433306 0.966186 7 7 0 1.321588 -1.321495 -0.000002 8 16 0 1.433560 0.000000 -0.966184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4498755 1.4496246 1.1024277 Standard basis: 6-311G(d) (5D, 7F) There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.0162166051 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (A1) Virtual (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) 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) = -1811.71486148 A.U. after 13 cycles Convg = 0.7432D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010262 0.000000000 0.000029132 2 7 0.000004774 -0.000025603 0.000015768 3 7 0.000004774 0.000025603 0.000015768 4 16 0.000000000 0.000004610 -0.000060669 5 7 -0.000004774 -0.000025603 0.000015768 6 16 -0.000010262 0.000000000 0.000029132 7 7 -0.000004774 0.000025603 0.000015768 8 16 0.000000000 -0.000004610 -0.000060669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060669 RMS 0.000023291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081845 RMS 0.000030230 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 8.99D-01 RLast= 5.09D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02206 0.03628 0.04243 0.04263 0.12105 Eigenvalues --- 0.16055 0.24430 0.24431 0.26196 0.33311 Eigenvalues --- 0.41436 0.43314 0.43674 0.44304 0.45440 Eigenvalues --- 0.45660 0.45826 0.459021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.90121102D-08. Quartic linear search produced a step of -0.08974. Iteration 1 RMS(Cart)= 0.00024878 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10089 -0.00001 -0.00002 0.00001 -0.00001 3.10088 R2 3.10089 -0.00001 -0.00002 0.00001 -0.00001 3.10088 R3 3.10076 0.00003 -0.00002 0.00009 0.00006 3.10083 R4 3.10076 0.00003 -0.00002 0.00009 0.00006 3.10083 R5 3.10076 0.00003 -0.00002 0.00009 0.00006 3.10083 R6 3.10089 -0.00001 -0.00002 0.00001 -0.00001 3.10088 R7 3.10089 -0.00001 -0.00002 0.00001 -0.00001 3.10088 R8 3.10076 0.00003 -0.00002 0.00009 0.00006 3.10083 A1 1.87268 -0.00008 -0.00003 -0.00024 -0.00027 1.87241 A2 2.04491 0.00001 0.00006 -0.00009 -0.00003 2.04488 A3 2.04491 0.00001 0.00006 -0.00009 -0.00003 2.04488 A4 1.87260 -0.00005 -0.00006 -0.00004 -0.00010 1.87251 A5 2.04491 0.00001 0.00006 -0.00009 -0.00003 2.04488 A6 1.87268 -0.00008 -0.00003 -0.00024 -0.00027 1.87241 A7 2.04491 0.00001 0.00006 -0.00009 -0.00003 2.04488 A8 1.87260 -0.00005 -0.00006 -0.00004 -0.00010 1.87251 D1 0.96691 0.00000 -0.00018 0.00013 -0.00005 0.96686 D2 -0.96691 0.00000 0.00018 -0.00013 0.00005 -0.96686 D3 0.96674 0.00001 0.00011 0.00000 0.00012 0.96686 D4 -0.96674 -0.00001 -0.00011 0.00000 -0.00012 -0.96686 D5 -0.96674 -0.00001 -0.00011 0.00000 -0.00012 -0.96686 D6 -0.96691 0.00000 0.00018 -0.00013 0.00005 -0.96686 D7 0.96691 0.00000 -0.00018 0.00013 -0.00005 0.96686 D8 0.96674 0.00001 0.00011 0.00000 0.00012 0.96686 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-3.137143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6409 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6409 -DE/DX = 0.0 ! ! R3 R(2,4) 1.6409 -DE/DX = 0.0 ! ! R4 R(3,8) 1.6409 -DE/DX = 0.0 ! ! R5 R(4,5) 1.6409 -DE/DX = 0.0 ! ! R6 R(5,6) 1.6409 -DE/DX = 0.0 ! ! R7 R(6,7) 1.6409 -DE/DX = 0.0 ! ! R8 R(7,8) 1.6409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2968 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 117.1645 -DE/DX = 0.0 ! ! A3 A(1,3,8) 117.1645 -DE/DX = 0.0 ! ! A4 A(2,4,5) 107.2922 -DE/DX = -0.0001 ! ! A5 A(4,5,6) 117.1645 -DE/DX = 0.0 ! ! A6 A(5,6,7) 107.2968 -DE/DX = -0.0001 ! ! A7 A(6,7,8) 117.1645 -DE/DX = 0.0 ! ! A8 A(3,8,7) 107.2922 -DE/DX = -0.0001 ! ! D1 D(3,1,2,4) 55.3998 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -55.3998 -DE/DX = 0.0 ! ! D3 D(1,2,4,5) 55.39 -DE/DX = 0.0 ! ! D4 D(1,3,8,7) -55.39 -DE/DX = 0.0 ! ! D5 D(2,4,5,6) -55.39 -DE/DX = 0.0 ! ! D6 D(4,5,6,7) -55.3998 -DE/DX = 0.0 ! ! D7 D(5,6,7,8) 55.3998 -DE/DX = 0.0 ! ! D8 D(6,7,8,3) 55.39 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.433306 0.000000 0.952042 2 7 0 1.321495 1.321588 -0.014146 3 7 0 1.321495 -1.321588 -0.014146 4 16 0 0.000000 1.433560 -0.980328 5 7 0 -1.321495 1.321588 -0.014146 6 16 0 -1.433306 0.000000 0.952042 7 7 0 -1.321495 -1.321588 -0.014146 8 16 0 0.000000 -1.433560 -0.980328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.640919 0.000000 3 N 1.640919 2.643175 0.000000 4 S 2.800628 1.640852 3.204793 0.000000 5 N 3.204535 2.642990 3.737884 1.640852 0.000000 6 S 2.866612 3.204535 3.204535 2.800628 1.640919 7 N 3.204535 3.737884 2.642990 3.204793 2.643175 8 S 2.800628 3.204793 1.640852 2.867120 3.204793 6 7 8 6 S 0.000000 7 N 1.640919 0.000000 8 S 2.800628 1.640852 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.433306 0.966186 2 7 0 -1.321588 1.321495 -0.000002 3 7 0 1.321588 1.321495 -0.000002 4 16 0 -1.433560 0.000000 -0.966184 5 7 0 -1.321588 -1.321495 -0.000002 6 16 0 0.000000 -1.433306 0.966186 7 7 0 1.321588 -1.321495 -0.000002 8 16 0 1.433560 0.000000 -0.966184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4498755 1.4496246 1.1024277 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) Virtual (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.97852 -88.97852 -88.97850 -88.97850 -14.36653 Alpha occ. eigenvalues -- -14.36652 -14.36652 -14.36651 -8.05723 -8.05722 Alpha occ. eigenvalues -- -8.05721 -8.05719 -6.02101 -6.02101 -6.02100 Alpha occ. eigenvalues -- -6.02100 -6.01586 -6.01586 -6.01585 -6.01585 Alpha occ. eigenvalues -- -6.01406 -6.01406 -6.01405 -6.01405 -1.04392 Alpha occ. eigenvalues -- -0.97543 -0.97540 -0.87099 -0.82900 -0.69232 Alpha occ. eigenvalues -- -0.69231 -0.56128 -0.55005 -0.50572 -0.49567 Alpha occ. eigenvalues -- -0.43784 -0.43783 -0.39824 -0.39822 -0.36056 Alpha occ. eigenvalues -- -0.36054 -0.33244 -0.31241 -0.29104 -0.27681 Alpha occ. eigenvalues -- -0.26706 Alpha virt. eigenvalues -- -0.13478 -0.13477 -0.04743 -0.00277 0.00417 Alpha virt. eigenvalues -- 0.00418 0.04509 0.05534 0.05535 0.09348 Alpha virt. eigenvalues -- 0.11289 0.11289 0.13813 0.17106 0.18976 Alpha virt. eigenvalues -- 0.19110 0.19155 0.19156 0.22196 0.22474 Alpha virt. eigenvalues -- 0.22475 0.24144 0.35756 0.39471 0.48937 Alpha virt. eigenvalues -- 0.48940 0.52701 0.53458 0.55931 0.57296 Alpha virt. eigenvalues -- 0.57302 0.58554 0.58919 0.58920 0.62893 Alpha virt. eigenvalues -- 0.66666 0.70102 0.70105 0.75048 0.77403 Alpha virt. eigenvalues -- 0.80297 0.80349 0.80352 0.82619 0.83296 Alpha virt. eigenvalues -- 0.83297 0.85471 0.86446 0.86450 0.87476 Alpha virt. eigenvalues -- 0.88034 0.90754 0.90757 0.94131 0.94138 Alpha virt. eigenvalues -- 0.95568 0.96164 0.97785 1.09589 1.09590 Alpha virt. eigenvalues -- 1.13187 1.24716 1.34918 1.45537 1.53371 Alpha virt. eigenvalues -- 1.54683 1.54690 1.64344 1.65613 1.65619 Alpha virt. eigenvalues -- 1.70110 1.71405 1.72289 1.72291 1.95447 Alpha virt. eigenvalues -- 1.98181 1.98185 2.02736 2.03759 2.05443 Alpha virt. eigenvalues -- 2.11768 2.15405 2.15405 2.19589 2.19592 Alpha virt. eigenvalues -- 2.25130 2.37442 2.42464 2.42468 2.47461 Alpha virt. eigenvalues -- 2.56749 2.56754 2.57553 2.64701 3.66065 Alpha virt. eigenvalues -- 3.69859 3.71227 3.71230 3.72059 3.79114 Alpha virt. eigenvalues -- 3.79119 3.83127 3.83147 3.94198 3.94202 Alpha virt. eigenvalues -- 4.06480 7.61626 7.72138 7.77155 7.77159 Alpha virt. eigenvalues -- 17.03616 17.07976 17.15711 17.16871 17.16875 Alpha virt. eigenvalues -- 17.20906 17.24002 17.24009 17.29199 17.30752 Alpha virt. eigenvalues -- 17.35101 17.35108 35.20126 35.23911 35.23915 Alpha virt. eigenvalues -- 35.29443 188.70332 188.81256 188.89638 188.89641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.214758 0.176261 0.176261 -0.128415 -0.033101 0.169213 2 N 0.176261 7.379063 -0.040791 0.176290 -0.040807 -0.033101 3 N 0.176261 -0.040791 7.379063 -0.033079 0.002714 -0.033101 4 S -0.128415 0.176290 -0.033079 15.214635 0.176290 -0.128415 5 N -0.033101 -0.040807 0.002714 0.176290 7.379063 0.176261 6 S 0.169213 -0.033101 -0.033101 -0.128415 0.176261 15.214758 7 N -0.033101 0.002714 -0.040807 -0.033079 -0.040791 0.176261 8 S -0.128415 -0.033079 0.176290 0.169210 -0.033079 -0.128415 7 8 1 S -0.033101 -0.128415 2 N 0.002714 -0.033079 3 N -0.040807 0.176290 4 S -0.033079 0.169210 5 N -0.040791 -0.033079 6 S 0.176261 -0.128415 7 N 7.379063 0.176290 8 S 0.176290 15.214635 Mulliken atomic charges: 1 1 S 0.586538 2 N -0.586551 3 N -0.586551 4 S 0.586563 5 N -0.586551 6 S 0.586538 7 N -0.586551 8 S 0.586563 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.586538 2 N -0.586551 3 N -0.586551 4 S 0.586563 5 N -0.586551 6 S 0.586538 7 N -0.586551 8 S 0.586563 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1199.6146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.9300 YY= -78.9321 ZZ= -67.2942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8779 YY= -3.8800 ZZ= 7.7579 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.0000 XXZ= -4.6728 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6702 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -652.6331 YYYY= -652.5033 ZZZZ= -349.3960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -243.2551 XXZZ= -157.7971 YYZZ= -157.7775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.780162166051D+02 E-N=-5.853886597394D+03 KE= 1.809166601890D+03 Symmetry A1 KE= 7.771357952966D+02 Symmetry A2 KE= 1.309257997701D+02 Symmetry B1 KE= 4.505522814605D+02 Symmetry B2 KE= 4.505527253630D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-311G(d)|N4S4|PCUSER|10-Mar-2011|0||# opt b3 lyp/6-311g(d) geom=connectivity||Geometry optimisation for N4S4||0,1|S ,1.4333058382,0.,0.9520422041|N,1.3214951866,1.3215876625,-0.014145612 5|N,1.3214951866,-1.3215876625,-0.0141456125|S,0.,1.4335602332,-0.9803 28059|N,-1.3214951866,1.3215876625,-0.0141456125|S,-1.4333058382,0.,0. 9520422041|N,-1.3214951866,-1.3215876625,-0.0141456125|S,0.,-1.4335602 332,-0.980328059||Version=IA32W-G03RevE.01|State=1-A1|HF=-1811.7148615 |RMSD=7.432e-009|RMSF=2.329e-005|Thermal=0.|Dipole=0.,0.,0.0000667|PG= C02V [SGV(S2),SGV'(S2),X(N4)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 5 minutes 28.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:30:29 2011.