Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83535/Gau-30598.inp" -scrdir="/home/scan-user-1/run/83535/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30599. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770648.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- S8 Tight Optimisation 6311G --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17176 -1.06773 0.49481 S 0.78065 -2.29057 -0.49493 S -1.06771 -2.17177 0.4948 S -2.29059 -0.78064 -0.49486 S -2.17175 1.0677 0.49491 S -0.78066 2.2906 -0.49478 S 1.06772 2.17174 0.49491 S 2.29058 0.78067 -0.49485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1 estimate D2E/DX2 ! ! R2 R(1,8) 2.1 estimate D2E/DX2 ! ! R3 R(2,3) 2.1 estimate D2E/DX2 ! ! R4 R(3,4) 2.1 estimate D2E/DX2 ! ! R5 R(4,5) 2.1 estimate D2E/DX2 ! ! R6 R(5,6) 2.1 estimate D2E/DX2 ! ! R7 R(6,7) 2.1 estimate D2E/DX2 ! ! R8 R(7,8) 2.1 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.1416 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.1459 estimate D2E/DX2 ! ! A3 A(2,3,4) 109.1416 estimate D2E/DX2 ! ! A4 A(3,4,5) 109.1459 estimate D2E/DX2 ! ! A5 A(4,5,6) 109.1416 estimate D2E/DX2 ! ! A6 A(5,6,7) 109.1459 estimate D2E/DX2 ! ! A7 A(6,7,8) 109.1416 estimate D2E/DX2 ! ! A8 A(1,8,7) 109.1459 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -97.3756 estimate D2E/DX2 ! ! D2 D(2,1,8,7) 97.3756 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 97.3756 estimate D2E/DX2 ! ! D4 D(2,3,4,5) -97.3755 estimate D2E/DX2 ! ! D5 D(3,4,5,6) 97.3756 estimate D2E/DX2 ! ! D6 D(4,5,6,7) -97.3756 estimate D2E/DX2 ! ! D7 D(5,6,7,8) 97.3757 estimate D2E/DX2 ! ! D8 D(6,7,8,1) -97.3755 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 2.171756 -1.067726 0.494805 2 16 0 0.780651 -2.290568 -0.494934 3 16 0 -1.067707 -2.171766 0.494801 4 16 0 -2.290589 -0.780641 -0.494860 5 16 0 -2.171747 1.067696 0.494909 6 16 0 -0.780660 2.290598 -0.494781 7 16 0 1.067716 2.171736 0.494914 8 16 0 2.290580 0.780671 -0.494854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100024 0.000000 3 S 3.422430 2.100028 0.000000 4 S 4.579779 3.422338 2.100023 0.000000 5 S 4.840046 4.579779 3.422429 2.100028 0.000000 6 S 4.579780 4.839915 4.579777 3.422338 2.100023 7 S 3.422429 4.579778 4.840046 4.579781 3.422430 8 S 2.100028 3.422338 4.579781 4.839918 4.579779 6 7 8 6 S 0.000000 7 S 2.100028 0.000000 8 S 3.422338 2.100024 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry S8 Framework group C1[X(S8)] 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 -1.799231 1.618435 0.494805 2 16 0 -0.127851 2.416562 -0.494934 3 16 0 1.618419 1.799246 0.494801 4 16 0 2.416579 0.127836 -0.494860 5 16 0 1.799230 -1.618404 0.494909 6 16 0 0.127852 -2.416593 -0.494781 7 16 0 -1.618420 -1.799214 0.494914 8 16 0 -2.416579 -0.127867 -0.494854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6226991 0.6226986 0.3373876 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3319067652 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.95D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -3185.74542585 A.U. after 13 cycles NFock= 13 Conv=0.59D-09 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.92306 -88.92306 -88.92306 -88.92306 -88.92306 Alpha occ. eigenvalues -- -88.92306 -88.92306 -88.92306 -8.00667 -8.00667 Alpha occ. eigenvalues -- -8.00666 -8.00666 -8.00663 -8.00663 -8.00658 Alpha occ. eigenvalues -- -8.00657 -5.97117 -5.97113 -5.97113 -5.97102 Alpha occ. eigenvalues -- -5.97102 -5.97091 -5.97091 -5.97086 -5.96723 Alpha occ. eigenvalues -- -5.96721 -5.96721 -5.96715 -5.96715 -5.96710 Alpha occ. eigenvalues -- -5.96710 -5.96708 -5.95963 -5.95963 -5.95963 Alpha occ. eigenvalues -- -5.95963 -5.95963 -5.95963 -5.95963 -5.95963 Alpha occ. eigenvalues -- -0.88578 -0.85591 -0.85591 -0.77535 -0.77534 Alpha occ. eigenvalues -- -0.66472 -0.66472 -0.58911 -0.48589 -0.45779 Alpha occ. eigenvalues -- -0.45779 -0.42309 -0.39653 -0.39652 -0.39011 Alpha occ. eigenvalues -- -0.39011 -0.35480 -0.30194 -0.30194 -0.29545 Alpha occ. eigenvalues -- -0.29544 -0.28568 -0.28568 -0.27836 Alpha virt. eigenvalues -- -0.10860 -0.10860 -0.09599 -0.05792 -0.05791 Alpha virt. eigenvalues -- -0.05565 -0.05565 -0.05360 0.11779 0.11779 Alpha virt. eigenvalues -- 0.12726 0.12726 0.12897 0.13100 0.13655 Alpha virt. eigenvalues -- 0.13655 0.15018 0.15395 0.15730 0.15730 Alpha virt. eigenvalues -- 0.16838 0.16838 0.20107 0.20388 0.20388 Alpha virt. eigenvalues -- 0.22580 0.22580 0.23292 0.23292 0.24110 Alpha virt. eigenvalues -- 0.24111 0.30516 0.33011 0.47454 0.53039 Alpha virt. eigenvalues -- 0.53039 0.53234 0.53234 0.54283 0.54283 Alpha virt. eigenvalues -- 0.59538 0.59538 0.59711 0.60878 0.60878 Alpha virt. eigenvalues -- 0.62080 0.62494 0.63802 0.63802 0.64746 Alpha virt. eigenvalues -- 0.64746 0.68693 0.68695 0.70529 0.70529 Alpha virt. eigenvalues -- 0.70884 0.71366 0.73361 0.74350 0.74350 Alpha virt. eigenvalues -- 0.75673 0.75673 0.76479 0.76479 0.83919 Alpha virt. eigenvalues -- 0.84324 0.85274 0.85274 0.87741 0.87741 Alpha virt. eigenvalues -- 0.88090 0.88091 1.03936 1.03936 1.04440 Alpha virt. eigenvalues -- 1.04866 1.04868 1.05940 1.05940 1.06155 Alpha virt. eigenvalues -- 1.50154 1.50268 1.50268 1.50441 1.50442 Alpha virt. eigenvalues -- 1.51371 1.51371 1.52153 1.58856 1.58856 Alpha virt. eigenvalues -- 1.62484 1.62484 1.63710 1.65973 1.68198 Alpha virt. eigenvalues -- 1.68198 1.74533 1.74533 1.75582 1.83286 Alpha virt. eigenvalues -- 1.83286 1.84304 1.84305 1.86292 7.30048 Alpha virt. eigenvalues -- 7.55732 7.55732 7.57441 7.67201 7.67201 Alpha virt. eigenvalues -- 7.70257 7.70258 17.10503 17.10741 17.10741 Alpha virt. eigenvalues -- 17.12842 17.12843 17.14872 17.14872 17.15562 Alpha virt. eigenvalues -- 17.19993 17.19993 17.21209 17.21209 17.21492 Alpha virt. eigenvalues -- 17.22627 17.22627 17.25635 17.27255 17.29097 Alpha virt. eigenvalues -- 17.29097 17.33159 17.33160 17.34044 17.34365 Alpha virt. eigenvalues -- 17.34365 188.41404 188.70452 188.70452 188.71258 Alpha virt. eigenvalues -- 188.82572 188.82572 188.86227 188.86228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.038031 0.027159 -0.048160 0.000558 0.002840 0.000557 2 S 0.027159 16.038048 0.027174 -0.048167 0.000557 0.002840 3 S -0.048160 0.027174 16.038031 0.027159 -0.048161 0.000558 4 S 0.000558 -0.048167 0.027159 16.038048 0.027174 -0.048167 5 S 0.002840 0.000557 -0.048161 0.027174 16.038031 0.027160 6 S 0.000557 0.002840 0.000558 -0.048167 0.027160 16.038048 7 S -0.048161 0.000558 0.002840 0.000557 -0.048161 0.027174 8 S 0.027174 -0.048167 0.000557 0.002840 0.000558 -0.048167 7 8 1 S -0.048161 0.027174 2 S 0.000558 -0.048167 3 S 0.002840 0.000557 4 S 0.000557 0.002840 5 S -0.048161 0.000558 6 S 0.027174 -0.048167 7 S 16.038031 0.027160 8 S 0.027160 16.038048 Mulliken charges: 1 1 S 0.000002 2 S -0.000002 3 S 0.000002 4 S -0.000002 5 S 0.000002 6 S -0.000002 7 S 0.000002 8 S -0.000002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000002 2 S -0.000002 3 S 0.000002 4 S -0.000002 5 S 0.000002 6 S -0.000002 7 S 0.000002 8 S -0.000002 Electronic spatial extent (au): = 3027.6549 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= -107.0225 YY= -107.0225 ZZ= -107.1513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0429 YY= 0.0429 ZZ= -0.0859 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0009 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0012 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2039.0579 YYYY= -2039.0564 ZZZZ= -316.6165 XXXY= -0.0008 XXXZ= -0.0004 YYYX= 0.0008 YYYZ= 0.0290 ZZZX= -0.0003 ZZZY= 0.0256 XXYY= -679.6819 XXZZ= -374.3958 YYZZ= -374.3955 XXYZ= 0.0097 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.181331906765D+03 E-N=-9.937061801832D+03 KE= 3.181679937586D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001675854 -0.000813886 0.002552838 2 16 0.000597883 -0.001774280 -0.002552942 3 16 -0.000813707 -0.001675951 0.002552844 4 16 -0.001774360 -0.000597828 -0.002552896 5 16 -0.001675814 0.000813731 0.002552920 6 16 -0.000597872 0.001774435 -0.002552754 7 16 0.000813716 0.001675753 0.002552833 8 16 0.001774301 0.000598024 -0.002552843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552942 RMS 0.001826226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002758521 RMS 0.001590075 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06201 0.06201 0.10035 Eigenvalues --- 0.13621 0.13621 0.24868 0.25000 0.25000 Eigenvalues --- 0.25000 0.25246 0.25246 0.25262 0.25262 Eigenvalues --- 0.25262 0.25262 0.25262 RFO step: Lambda=-2.40054811D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00759672 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96847 0.00276 0.00000 0.01091 0.01091 3.97938 R2 3.96848 0.00275 0.00000 0.01087 0.01087 3.97935 R3 3.96848 0.00275 0.00000 0.01087 0.01087 3.97935 R4 3.96847 0.00276 0.00000 0.01091 0.01091 3.97938 R5 3.96848 0.00275 0.00000 0.01087 0.01087 3.97935 R6 3.96847 0.00276 0.00000 0.01091 0.01091 3.97938 R7 3.96848 0.00275 0.00000 0.01087 0.01087 3.97935 R8 3.96847 0.00276 0.00000 0.01091 0.01091 3.97938 A1 1.90488 0.00003 0.00000 0.00028 0.00028 1.90516 A2 1.90496 0.00002 0.00000 0.00022 0.00022 1.90518 A3 1.90488 0.00003 0.00000 0.00028 0.00028 1.90516 A4 1.90495 0.00002 0.00000 0.00022 0.00022 1.90518 A5 1.90488 0.00003 0.00000 0.00028 0.00028 1.90516 A6 1.90496 0.00002 0.00000 0.00022 0.00022 1.90518 A7 1.90488 0.00003 0.00000 0.00028 0.00028 1.90516 A8 1.90495 0.00002 0.00000 0.00022 0.00022 1.90518 D1 -1.69952 0.00003 0.00000 0.00031 0.00031 -1.69921 D2 1.69952 -0.00003 0.00000 -0.00031 -0.00031 1.69922 D3 1.69953 -0.00003 0.00000 -0.00032 -0.00032 1.69920 D4 -1.69952 0.00003 0.00000 0.00030 0.00030 -1.69922 D5 1.69952 -0.00003 0.00000 -0.00031 -0.00031 1.69922 D6 -1.69952 0.00003 0.00000 0.00031 0.00031 -1.69921 D7 1.69953 -0.00003 0.00000 -0.00032 -0.00032 1.69920 D8 -1.69952 0.00003 0.00000 0.00030 0.00030 -1.69922 Item Value Threshold Converged? Maximum Force 0.002759 0.000015 NO RMS Force 0.001590 0.000010 NO Maximum Displacement 0.012334 0.000060 NO RMS Displacement 0.007597 0.000040 NO Predicted change in Energy=-1.201416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177888 -1.070735 0.496008 2 16 0 0.782869 -2.297095 -0.496131 3 16 0 -1.070716 -2.177900 0.496002 4 16 0 -2.297101 -0.782854 -0.496067 5 16 0 -2.177880 1.070704 0.496112 6 16 0 -0.782878 2.297125 -0.495978 7 16 0 1.070725 2.177870 0.496115 8 16 0 2.297093 0.782884 -0.496061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105797 0.000000 3 S 3.432091 2.105781 0.000000 4 S 4.592671 3.432076 2.105796 0.000000 5 S 4.853707 4.592673 3.432090 2.105781 0.000000 6 S 4.592674 4.853701 4.592682 3.432076 2.105796 7 S 3.432090 4.592682 4.853711 4.592665 3.432091 8 S 2.105781 3.432076 4.592665 4.853674 4.592671 6 7 8 6 S 0.000000 7 S 2.105781 0.000000 8 S 3.432076 2.105797 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 1.611369 1.814707 0.496008 2 16 0 2.422572 0.143782 -0.496131 3 16 0 1.814723 -1.611354 0.496002 4 16 0 0.143766 -2.422574 -0.496067 5 16 0 -1.611338 -1.814706 0.496112 6 16 0 -2.422603 -0.143783 -0.495978 7 16 0 -1.814692 1.611355 0.496115 8 16 0 -0.143797 2.422574 -0.496061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6192242 0.6192211 0.3354832 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1178.0438361703 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709375 0.000000 0.000000 0.704831 Ang= 89.63 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74559029 A.U. after 9 cycles NFock= 9 Conv=0.57D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000589559 -0.000282528 0.001155412 2 16 0.000207367 -0.000620946 -0.001155416 3 16 -0.000282382 -0.000589588 0.001155403 4 16 -0.000621273 -0.000207441 -0.001155455 5 16 -0.000589539 0.000282451 0.001155444 6 16 -0.000207345 0.000621016 -0.001155347 7 16 0.000282380 0.000589501 0.001155395 8 16 0.000621233 0.000207535 -0.001155436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155455 RMS 0.000766606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029414 RMS 0.000601316 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-04 DEPred=-1.20D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2473D-02 Trust test= 1.37D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.06198 0.06199 0.09832 Eigenvalues --- 0.13624 0.13624 0.16246 0.24870 0.25000 Eigenvalues --- 0.25000 0.25000 0.25246 0.25246 0.25262 Eigenvalues --- 0.25262 0.25262 0.25262 RFO step: Lambda=-7.48997669D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.58777. Iteration 1 RMS(Cart)= 0.00355248 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97938 0.00103 0.00641 0.00039 0.00681 3.98619 R2 3.97935 0.00102 0.00639 0.00037 0.00676 3.98611 R3 3.97935 0.00102 0.00639 0.00037 0.00676 3.98611 R4 3.97938 0.00103 0.00641 0.00039 0.00681 3.98619 R5 3.97935 0.00102 0.00639 0.00037 0.00676 3.98611 R6 3.97938 0.00103 0.00641 0.00039 0.00681 3.98619 R7 3.97935 0.00102 0.00639 0.00037 0.00676 3.98611 R8 3.97938 0.00103 0.00641 0.00039 0.00681 3.98619 A1 1.90516 -0.00011 0.00017 -0.00192 -0.00176 1.90340 A2 1.90518 -0.00011 0.00013 -0.00190 -0.00177 1.90340 A3 1.90516 -0.00011 0.00017 -0.00192 -0.00176 1.90340 A4 1.90518 -0.00011 0.00013 -0.00190 -0.00178 1.90340 A5 1.90516 -0.00011 0.00017 -0.00192 -0.00176 1.90340 A6 1.90518 -0.00011 0.00013 -0.00190 -0.00177 1.90340 A7 1.90516 -0.00011 0.00017 -0.00192 -0.00176 1.90340 A8 1.90518 -0.00011 0.00013 -0.00190 -0.00178 1.90340 D1 -1.69921 -0.00014 0.00018 -0.00246 -0.00227 -1.70148 D2 1.69922 0.00014 -0.00018 0.00224 0.00206 1.70128 D3 1.69920 0.00014 -0.00019 0.00248 0.00229 1.70150 D4 -1.69922 -0.00014 0.00018 -0.00227 -0.00209 -1.70131 D5 1.69922 0.00014 -0.00018 0.00224 0.00206 1.70128 D6 -1.69921 -0.00014 0.00019 -0.00246 -0.00227 -1.70148 D7 1.69920 0.00014 -0.00019 0.00248 0.00229 1.70150 D8 -1.69922 -0.00014 0.00018 -0.00227 -0.00209 -1.70131 Item Value Threshold Converged? Maximum Force 0.001029 0.000015 NO RMS Force 0.000601 0.000010 NO Maximum Displacement 0.004895 0.000060 NO RMS Displacement 0.003549 0.000040 NO Predicted change in Energy=-2.982950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180241 -1.071883 0.497937 2 16 0 0.783668 -2.299461 -0.498154 3 16 0 -1.071853 -2.180227 0.497952 4 16 0 -2.299692 -0.783729 -0.497924 5 16 0 -2.180232 1.071852 0.498042 6 16 0 -0.783677 2.299491 -0.498000 7 16 0 1.071862 2.180196 0.498065 8 16 0 2.299683 0.783760 -0.497918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109399 0.000000 3 S 3.435774 2.109361 0.000000 4 S 4.598323 3.435775 2.109398 0.000000 5 S 4.858943 4.598137 3.435771 2.109360 0.000000 6 S 4.598137 4.858696 4.598134 3.435775 2.109398 7 S 3.435771 4.598134 4.858889 4.598285 3.435774 8 S 2.109360 3.435775 4.598285 4.859143 4.598323 6 7 8 6 S 0.000000 7 S 2.109361 0.000000 8 S 3.435775 2.109398 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 1.818882 -1.610606 0.497937 2 16 0 0.147252 -2.424865 -0.498154 3 16 0 -1.610574 -1.818876 0.497952 4 16 0 -2.425104 -0.147250 -0.497924 5 16 0 -1.818881 1.610575 0.498042 6 16 0 -0.147253 2.424897 -0.498000 7 16 0 1.610574 1.818844 0.498065 8 16 0 2.425104 0.147281 -0.497918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176496 0.6175963 0.3347629 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.4239587082 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707592 0.000000 0.000000 0.706621 Ang= 89.92 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74562086 A.U. after 9 cycles NFock= 9 Conv=0.33D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012017 -0.000000396 0.000034425 2 16 0.000002584 -0.000012867 -0.000034770 3 16 -0.000001558 -0.000012124 0.000034511 4 16 -0.000008269 -0.000000892 -0.000034168 5 16 -0.000012023 0.000000383 0.000034429 6 16 -0.000002567 0.000012874 -0.000034764 7 16 0.000001550 0.000012118 0.000034506 8 16 0.000008267 0.000000903 -0.000034169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034770 RMS 0.000020991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022780 RMS 0.000014643 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.06D-05 DEPred=-2.98D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2314D-02 Trust test= 1.02D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.06224 0.06225 0.09713 Eigenvalues --- 0.13604 0.13605 0.16149 0.24869 0.25000 Eigenvalues --- 0.25000 0.25000 0.25246 0.25246 0.25262 Eigenvalues --- 0.25262 0.25262 0.25262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.57935985D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02471 -0.02471 Iteration 1 RMS(Cart)= 0.00118649 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98619 0.00002 0.00017 -0.00001 0.00016 3.98635 R2 3.98611 0.00002 0.00017 -0.00002 0.00015 3.98626 R3 3.98611 0.00002 0.00017 -0.00002 0.00015 3.98626 R4 3.98619 0.00002 0.00017 0.00000 0.00016 3.98635 R5 3.98611 0.00002 0.00017 -0.00002 0.00015 3.98626 R6 3.98619 0.00002 0.00017 -0.00001 0.00016 3.98635 R7 3.98611 0.00002 0.00017 -0.00002 0.00015 3.98626 R8 3.98619 0.00002 0.00017 0.00000 0.00016 3.98635 A1 1.90340 -0.00001 -0.00004 -0.00006 -0.00011 1.90330 A2 1.90340 -0.00001 -0.00004 -0.00007 -0.00011 1.90329 A3 1.90340 -0.00001 -0.00004 -0.00006 -0.00011 1.90330 A4 1.90340 -0.00001 -0.00004 -0.00005 -0.00009 1.90331 A5 1.90340 -0.00001 -0.00004 -0.00006 -0.00011 1.90330 A6 1.90340 -0.00001 -0.00004 -0.00007 -0.00011 1.90329 A7 1.90340 -0.00001 -0.00004 -0.00006 -0.00011 1.90330 A8 1.90340 -0.00001 -0.00004 -0.00005 -0.00009 1.90331 D1 -1.70148 -0.00001 -0.00006 0.00087 0.00082 -1.70066 D2 1.70128 0.00001 0.00005 0.00129 0.00134 1.70262 D3 1.70150 0.00001 0.00006 -0.00114 -0.00108 1.70041 D4 -1.70131 -0.00001 -0.00005 -0.00103 -0.00108 -1.70239 D5 1.70128 0.00001 0.00005 0.00129 0.00134 1.70262 D6 -1.70148 -0.00001 -0.00006 0.00087 0.00082 -1.70066 D7 1.70150 0.00001 0.00006 -0.00114 -0.00108 1.70041 D8 -1.70131 -0.00001 -0.00005 -0.00103 -0.00108 -1.70239 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.002236 0.000060 NO RMS Displacement 0.001187 0.000040 NO Predicted change in Energy=-3.292434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180106 -1.071826 0.498128 2 16 0 0.784067 -2.300644 -0.497365 3 16 0 -1.071910 -2.180375 0.497929 4 16 0 -2.298513 -0.783326 -0.498880 5 16 0 -2.180097 1.071795 0.498232 6 16 0 -0.784076 2.300674 -0.497211 7 16 0 1.071919 2.180345 0.498042 8 16 0 2.298504 0.783357 -0.498874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109484 0.000000 3 S 3.435766 2.109438 0.000000 4 S 4.597312 3.435776 2.109485 0.000000 5 S 4.858650 4.599003 3.435795 2.109439 0.000000 6 S 4.599003 4.861193 4.599234 3.435779 2.109484 7 S 3.435795 4.599234 4.859206 4.597501 3.435766 8 S 2.109439 3.435779 4.597501 4.856651 4.597312 6 7 8 6 S 0.000000 7 S 2.109438 0.000000 8 S 3.435776 2.109485 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 -1.609951 -1.819266 0.498128 2 16 0 -2.426066 -0.148076 -0.497365 3 16 0 -1.819503 1.610104 0.497929 4 16 0 -0.147925 2.423815 -0.498880 5 16 0 1.609920 1.819265 0.498232 6 16 0 2.426098 0.148077 -0.497211 7 16 0 1.819471 -1.610105 0.498042 8 16 0 0.147956 -2.423815 -0.498874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178759 0.6173345 0.3347619 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.4011718245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707216 0.000000 0.000000 0.706997 Ang= 89.98 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74562079 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001969 -0.000002522 0.000000647 2 16 -0.000009799 0.000023566 0.000002893 3 16 0.000009527 -0.000000935 -0.000000254 4 16 -0.000023319 -0.000007419 -0.000003287 5 16 -0.000001974 0.000002513 0.000000651 6 16 0.000009808 -0.000023561 0.000002895 7 16 -0.000009532 0.000000934 -0.000000255 8 16 0.000023319 0.000007425 -0.000003290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023566 RMS 0.000010692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030733 RMS 0.000019171 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 6.04D-08 DEPred=-3.29D-08 R=-1.84D+00 Trust test=-1.84D+00 RLast= 3.14D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00230 0.01685 0.05129 0.06221 0.06231 Eigenvalues --- 0.13595 0.13612 0.14374 0.24850 0.24998 Eigenvalues --- 0.25000 0.25246 0.25246 0.25258 0.25262 Eigenvalues --- 0.25262 0.25262 0.26783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.01433922D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.10626 0.91859 -0.02485 Iteration 1 RMS(Cart)= 0.00109844 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98635 0.00000 0.00002 -0.00001 0.00002 3.98636 R2 3.98626 0.00000 0.00004 -0.00002 0.00001 3.98627 R3 3.98626 0.00000 0.00004 -0.00002 0.00001 3.98627 R4 3.98635 0.00000 0.00002 -0.00001 0.00002 3.98636 R5 3.98626 0.00000 0.00004 -0.00002 0.00001 3.98627 R6 3.98635 0.00000 0.00002 -0.00001 0.00002 3.98636 R7 3.98626 0.00000 0.00004 -0.00002 0.00001 3.98627 R8 3.98635 0.00000 0.00002 -0.00001 0.00002 3.98636 A1 1.90330 0.00000 0.00005 -0.00006 -0.00001 1.90329 A2 1.90329 0.00003 0.00006 -0.00006 0.00000 1.90329 A3 1.90330 0.00000 0.00005 -0.00006 -0.00001 1.90329 A4 1.90331 -0.00003 0.00004 -0.00006 -0.00002 1.90329 A5 1.90330 0.00000 0.00005 -0.00006 -0.00001 1.90329 A6 1.90329 0.00003 0.00006 -0.00006 0.00000 1.90329 A7 1.90330 0.00000 0.00005 -0.00006 -0.00001 1.90329 A8 1.90331 -0.00003 0.00004 -0.00006 -0.00002 1.90329 D1 -1.70066 -0.00002 -0.00079 -0.00010 -0.00089 -1.70156 D2 1.70262 -0.00003 -0.00115 0.00003 -0.00111 1.70151 D3 1.70041 0.00003 0.00103 0.00011 0.00114 1.70155 D4 -1.70239 0.00002 0.00091 -0.00004 0.00087 -1.70152 D5 1.70262 -0.00003 -0.00115 0.00003 -0.00111 1.70151 D6 -1.70066 -0.00002 -0.00079 -0.00010 -0.00089 -1.70156 D7 1.70041 0.00003 0.00103 0.00011 0.00114 1.70155 D8 -1.70239 0.00002 0.00091 -0.00004 0.00087 -1.70152 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.002073 0.000060 NO RMS Displacement 0.001098 0.000040 NO Predicted change in Energy=-1.117182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180239 -1.071879 0.498036 2 16 0 0.783695 -2.299548 -0.498184 3 16 0 -1.071856 -2.180243 0.498037 4 16 0 -2.299610 -0.783698 -0.498078 5 16 0 -2.180230 1.071849 0.498141 6 16 0 -0.783704 2.299578 -0.498030 7 16 0 1.071865 2.180213 0.498150 8 16 0 2.299601 0.783729 -0.498072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109493 0.000000 3 S 3.435782 2.109445 0.000000 4 S 4.598297 3.435778 2.109493 0.000000 5 S 4.858936 4.598242 3.435781 2.109445 0.000000 6 S 4.598242 4.858879 4.598258 3.435777 2.109493 7 S 3.435781 4.598258 4.858921 4.598270 3.435782 8 S 2.109445 3.435778 4.598270 4.858968 4.598297 6 7 8 6 S 0.000000 7 S 2.109445 0.000000 8 S 3.435778 2.109493 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 -1.853410 1.570744 0.498036 2 16 0 -0.199854 2.421189 -0.498184 3 16 0 1.570723 1.853420 0.498037 4 16 0 2.421250 0.199842 -0.498078 5 16 0 1.853409 -1.570712 0.498141 6 16 0 0.199855 -2.421221 -0.498030 7 16 0 -1.570724 -1.853388 0.498150 8 16 0 -2.421249 -0.199874 -0.498072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176086 0.6175980 0.3347618 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.3989602207 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.714631 0.000000 0.000000 0.699502 Ang= 88.77 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74562210 A.U. after 8 cycles NFock= 8 Conv=0.63D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002272 0.000003161 -0.000001842 2 16 -0.000001467 0.000003470 0.000001778 3 16 0.000002902 -0.000002325 -0.000001822 4 16 0.000004383 0.000001813 0.000001887 5 16 -0.000002273 -0.000003164 -0.000001840 6 16 0.000001479 -0.000003470 0.000001778 7 16 -0.000002913 0.000002328 -0.000001823 8 16 -0.000004383 -0.000001813 0.000001885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004383 RMS 0.000002569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004464 RMS 0.000002871 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-06 DEPred=-1.12D-07 R= 1.16D+01 TightC=F SS= 1.41D+00 RLast= 2.86D-03 DXNew= 2.5227D-01 8.5687D-03 Trust test= 1.16D+01 RLast= 2.86D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00230 0.02325 0.06226 0.06226 0.07363 Eigenvalues --- 0.13603 0.13603 0.14091 0.24799 0.25000 Eigenvalues --- 0.25246 0.25246 0.25258 0.25262 0.25262 Eigenvalues --- 0.25262 0.25397 0.27007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.21256346D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03859 0.01491 -0.05674 0.00324 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98636 R2 3.98627 0.00000 -0.00001 -0.00001 -0.00002 3.98625 R3 3.98627 0.00000 -0.00001 -0.00001 -0.00002 3.98625 R4 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98636 R5 3.98627 0.00000 -0.00001 -0.00001 -0.00002 3.98625 R6 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98636 R7 3.98627 0.00000 -0.00001 -0.00001 -0.00002 3.98625 R8 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98636 A1 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90327 A2 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A3 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90326 A4 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A5 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90327 A6 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A7 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90326 A8 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 D1 -1.70156 0.00000 0.00002 -0.00002 0.00000 -1.70156 D2 1.70151 0.00000 0.00002 0.00001 0.00003 1.70154 D3 1.70155 0.00000 -0.00002 0.00000 -0.00002 1.70153 D4 -1.70152 0.00000 -0.00002 0.00001 -0.00001 -1.70153 D5 1.70151 0.00000 0.00002 0.00001 0.00003 1.70154 D6 -1.70156 0.00000 0.00002 -0.00002 0.00000 -1.70156 D7 1.70155 0.00000 -0.00002 0.00000 -0.00002 1.70153 D8 -1.70152 0.00000 -0.00002 0.00001 -0.00001 -1.70153 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000080 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-4.702423D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180231 -1.071873 0.498046 2 16 0 0.783690 -2.299541 -0.498172 3 16 0 -1.071862 -2.180258 0.498029 4 16 0 -2.299568 -0.783682 -0.498092 5 16 0 -2.180222 1.071843 0.498150 6 16 0 -0.783699 2.299571 -0.498018 7 16 0 1.071871 2.180227 0.498142 8 16 0 2.299559 0.783713 -0.498086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109489 0.000000 3 S 3.435785 2.109435 0.000000 4 S 4.598254 3.435739 2.109489 0.000000 5 S 4.858916 4.598223 3.435785 2.109435 0.000000 6 S 4.598223 4.858861 4.598261 3.435740 2.109489 7 S 3.435785 4.598261 4.858952 4.598243 3.435785 8 S 2.109435 3.435740 4.598243 4.858878 4.598254 6 7 8 6 S 0.000000 7 S 2.109435 0.000000 8 S 3.435740 2.109489 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 -0.502677 2.376896 0.498046 2 16 0 1.325261 2.036109 -0.498172 3 16 0 2.376910 0.502703 0.498029 4 16 0 2.036120 -1.325287 -0.498092 5 16 0 0.502695 -2.376870 0.498150 6 16 0 -1.325279 -2.036135 -0.498018 7 16 0 -2.376892 -0.502677 0.498142 8 16 0 -2.036138 1.325262 -0.498086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176112 0.6176065 0.3347651 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.4040199702 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946148 0.000000 0.000000 0.323735 Ang= 37.78 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74562650 A.U. after 7 cycles NFock= 7 Conv=0.30D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000954 -0.000004969 -0.000003400 2 16 -0.000000431 0.000000921 0.000003416 3 16 -0.000004820 -0.000000577 -0.000003448 4 16 0.000001108 0.000000410 0.000003433 5 16 -0.000000955 0.000004963 -0.000003400 6 16 0.000000441 -0.000000917 0.000003416 7 16 0.000004818 0.000000581 -0.000003451 8 16 -0.000001115 -0.000000412 0.000003434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000002865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005495 RMS 0.000002813 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.40D-06 DEPred=-4.70D-10 R= 9.37D+03 TightC=F SS= 1.41D+00 RLast= 8.63D-05 DXNew= 2.5227D-01 2.5903D-04 Trust test= 9.37D+03 RLast= 8.63D-05 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00237 0.02058 0.06149 0.06226 0.06227 Eigenvalues --- 0.12895 0.13603 0.13603 0.20742 0.24999 Eigenvalues --- 0.25246 0.25246 0.25259 0.25262 0.25262 Eigenvalues --- 0.25262 0.26873 0.40970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.51980073D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.23705 -0.72854 0.04197 0.46019 -0.01066 Iteration 1 RMS(Cart)= 0.00012829 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98634 R2 3.98625 0.00000 -0.00001 0.00000 0.00000 3.98625 R3 3.98625 0.00000 -0.00001 0.00000 0.00000 3.98625 R4 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98634 R5 3.98625 0.00000 -0.00001 0.00000 0.00000 3.98625 R6 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98634 R7 3.98625 0.00000 -0.00001 0.00000 0.00000 3.98625 R8 3.98636 0.00000 -0.00001 0.00000 -0.00001 3.98634 A1 1.90327 0.00000 0.00003 -0.00002 0.00001 1.90328 A2 1.90330 0.00001 0.00003 0.00001 0.00005 1.90335 A3 1.90326 0.00000 0.00003 -0.00002 0.00001 1.90328 A4 1.90330 0.00001 0.00004 0.00001 0.00005 1.90335 A5 1.90327 0.00000 0.00003 -0.00002 0.00001 1.90328 A6 1.90330 0.00001 0.00003 0.00001 0.00005 1.90335 A7 1.90326 0.00000 0.00003 -0.00002 0.00001 1.90328 A8 1.90330 0.00001 0.00004 0.00001 0.00005 1.90335 D1 -1.70156 0.00000 0.00005 0.00012 0.00017 -1.70139 D2 1.70154 0.00000 -0.00003 -0.00010 -0.00012 1.70141 D3 1.70153 0.00000 -0.00005 0.00011 0.00006 1.70158 D4 -1.70153 0.00000 0.00003 -0.00013 -0.00010 -1.70163 D5 1.70154 0.00000 -0.00003 -0.00010 -0.00012 1.70141 D6 -1.70156 0.00000 0.00005 0.00012 0.00017 -1.70139 D7 1.70153 0.00000 -0.00005 0.00011 0.00005 1.70158 D8 -1.70153 0.00000 0.00003 -0.00013 -0.00010 -1.70163 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000275 0.000060 NO RMS Displacement 0.000128 0.000040 NO Predicted change in Energy=-5.959509D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180376 -1.071947 0.497937 2 16 0 0.783703 -2.299568 -0.498135 3 16 0 -1.071821 -2.180172 0.498100 4 16 0 -2.299548 -0.783676 -0.498091 5 16 0 -2.180367 1.071917 0.498041 6 16 0 -0.783712 2.299598 -0.497981 7 16 0 1.071830 2.180142 0.498213 8 16 0 2.299539 0.783707 -0.498085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109481 0.000000 3 S 3.435834 2.109434 0.000000 4 S 4.598358 3.435748 2.109481 0.000000 5 S 4.859242 4.598368 3.435834 2.109433 0.000000 6 S 4.598368 4.858921 4.598209 3.435745 2.109481 7 S 3.435834 4.598209 4.858763 4.598155 3.435834 8 S 2.109433 3.435745 4.598155 4.858836 4.598358 6 7 8 6 S 0.000000 7 S 2.109434 0.000000 8 S 3.435748 2.109481 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 -2.420284 -0.212926 0.497937 2 16 0 -1.861807 1.560729 -0.498135 3 16 0 -0.212928 2.420044 0.498100 4 16 0 1.560726 1.861774 -0.498091 5 16 0 2.420260 0.212947 0.498041 6 16 0 1.861831 -1.560751 -0.497981 7 16 0 0.212904 -2.420023 0.498213 8 16 0 -1.560703 -1.861796 -0.498085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176321 0.6175745 0.3347597 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.4003153210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.748455 0.000000 0.000000 -0.663185 Ang= -83.09 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74562244 A.U. after 7 cycles NFock= 7 Conv=0.74D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012735 -0.000002065 0.000004483 2 16 0.000012970 -0.000002131 -0.000004733 3 16 -0.000004230 0.000007893 0.000005107 4 16 -0.000003379 -0.000012222 -0.000004851 5 16 0.000012725 0.000002069 0.000004478 6 16 -0.000012966 0.000002136 -0.000004735 7 16 0.000004226 -0.000007899 0.000005115 8 16 0.000003388 0.000012218 -0.000004865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012970 RMS 0.000007485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015104 RMS 0.000008221 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 4.06D-06 DEPred=-5.96D-10 R=-6.81D+03 Trust test=-6.81D+03 RLast= 3.51D-04 DXMaxT set to 7.50D-02 ITU= -1 1 1 -1 1 1 0 Eigenvalues --- 0.00415 0.02298 0.06225 0.06226 0.10103 Eigenvalues --- 0.13603 0.13604 0.20622 0.21682 0.25246 Eigenvalues --- 0.25246 0.25257 0.25259 0.25262 0.25262 Eigenvalues --- 0.25620 0.26964 0.56961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.13277 0.45775 0.34751 0.01016 0.05179 Iteration 1 RMS(Cart)= 0.00021604 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98634 0.00000 0.00001 0.00000 0.00001 3.98635 R2 3.98625 0.00001 0.00000 0.00001 0.00001 3.98626 R3 3.98625 0.00001 0.00000 0.00001 0.00001 3.98626 R4 3.98634 -0.00001 0.00001 0.00000 0.00001 3.98635 R5 3.98625 0.00001 0.00000 0.00001 0.00001 3.98626 R6 3.98634 0.00000 0.00001 0.00000 0.00001 3.98635 R7 3.98625 0.00001 0.00000 0.00001 0.00001 3.98626 R8 3.98634 -0.00001 0.00001 0.00000 0.00001 3.98635 A1 1.90328 0.00001 0.00001 -0.00001 -0.00001 1.90327 A2 1.90335 -0.00001 -0.00004 0.00002 -0.00002 1.90333 A3 1.90328 0.00001 0.00000 -0.00002 -0.00001 1.90326 A4 1.90335 -0.00002 -0.00004 0.00002 -0.00002 1.90333 A5 1.90328 0.00001 0.00001 -0.00001 -0.00001 1.90327 A6 1.90335 -0.00001 -0.00004 0.00002 -0.00002 1.90333 A7 1.90328 0.00001 0.00000 -0.00002 -0.00001 1.90326 A8 1.90335 -0.00002 -0.00004 0.00002 -0.00002 1.90333 D1 -1.70139 -0.00001 -0.00013 -0.00011 -0.00025 -1.70163 D2 1.70141 0.00001 0.00009 0.00008 0.00018 1.70159 D3 1.70158 0.00000 -0.00005 -0.00009 -0.00014 1.70144 D4 -1.70163 0.00000 0.00009 0.00012 0.00021 -1.70142 D5 1.70141 0.00001 0.00009 0.00008 0.00018 1.70159 D6 -1.70139 -0.00001 -0.00013 -0.00011 -0.00025 -1.70163 D7 1.70158 0.00000 -0.00005 -0.00009 -0.00014 1.70144 D8 -1.70163 0.00000 0.00009 0.00012 0.00021 -1.70142 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000398 0.000060 NO RMS Displacement 0.000216 0.000040 NO Predicted change in Energy=-2.246119D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180166 -1.071843 0.498105 2 16 0 0.783687 -2.299528 -0.498173 3 16 0 -1.071917 -2.180366 0.497953 4 16 0 -2.299581 -0.783690 -0.498074 5 16 0 -2.180157 1.071813 0.498209 6 16 0 -0.783696 2.299558 -0.498019 7 16 0 1.071926 2.180335 0.498066 8 16 0 2.299572 0.783720 -0.498067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109486 0.000000 3 S 3.435821 2.109439 0.000000 4 S 4.598210 3.435740 2.109486 0.000000 5 S 4.858772 4.598161 3.435820 2.109439 0.000000 6 S 4.598161 4.858835 4.598342 3.435742 2.109486 7 S 3.435820 4.598342 4.859195 4.598348 3.435821 8 S 2.109439 3.435743 4.598348 4.858909 4.598210 6 7 8 6 S 0.000000 7 S 2.109439 0.000000 8 S 3.435740 2.109486 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 0.209684 -2.420331 0.498105 2 16 0 -1.563180 -1.859693 -0.498173 3 16 0 -2.420541 -0.209724 0.497953 4 16 0 -1.859724 1.563225 -0.498074 5 16 0 -0.209705 2.420308 0.498209 6 16 0 1.563202 1.859717 -0.498019 7 16 0 2.420519 0.209700 0.498066 8 16 0 1.859745 -1.563202 -0.498067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176298 0.6175790 0.3347615 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.4005336168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707577 0.000000 0.000000 -0.706636 Ang= -89.92 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74562235 A.U. after 7 cycles NFock= 7 Conv=0.39D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008040 -0.000004248 0.000001702 2 16 0.000011997 -0.000002489 -0.000001477 3 16 -0.000002333 0.000012290 0.000001138 4 16 -0.000001396 -0.000012665 -0.000001357 5 16 0.000008031 0.000004251 0.000001697 6 16 -0.000011995 0.000002494 -0.000001479 7 16 0.000002332 -0.000012294 0.000001145 8 16 0.000001404 0.000012660 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012665 RMS 0.000006830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012819 RMS 0.000007475 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 8.76D-08 DEPred=-2.25D-09 R=-3.90D+01 Trust test=-3.90D+01 RLast= 5.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.02249 0.02374 0.06226 0.06227 0.08661 Eigenvalues --- 0.13603 0.13604 0.17905 0.21372 0.25246 Eigenvalues --- 0.25246 0.25258 0.25259 0.25262 0.25262 Eigenvalues --- 0.26882 0.26932 0.88862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.13280 0.14644 0.28670 0.42439 0.00968 Iteration 1 RMS(Cart)= 0.00010110 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98635 -0.00001 0.00001 -0.00001 0.00000 3.98635 R2 3.98626 0.00000 0.00000 0.00000 0.00000 3.98626 R3 3.98626 0.00001 0.00000 0.00000 0.00000 3.98626 R4 3.98635 -0.00001 0.00001 -0.00001 0.00000 3.98635 R5 3.98626 0.00000 0.00000 0.00000 0.00000 3.98626 R6 3.98635 -0.00001 0.00001 -0.00001 0.00000 3.98635 R7 3.98626 0.00001 0.00000 0.00000 0.00000 3.98626 R8 3.98635 -0.00001 0.00001 -0.00001 0.00000 3.98635 A1 1.90327 0.00001 0.00001 0.00000 0.00001 1.90328 A2 1.90333 -0.00001 -0.00002 0.00000 -0.00002 1.90331 A3 1.90326 0.00001 0.00001 0.00000 0.00001 1.90328 A4 1.90333 -0.00001 -0.00002 0.00000 -0.00002 1.90331 A5 1.90327 0.00001 0.00001 0.00000 0.00001 1.90328 A6 1.90333 -0.00001 -0.00002 0.00000 -0.00002 1.90331 A7 1.90326 0.00001 0.00001 0.00000 0.00001 1.90328 A8 1.90333 -0.00001 -0.00002 0.00000 -0.00002 1.90331 D1 -1.70163 0.00000 0.00010 0.00000 0.00010 -1.70153 D2 1.70159 0.00000 -0.00007 0.00000 -0.00007 1.70152 D3 1.70144 0.00000 0.00008 0.00000 0.00008 1.70152 D4 -1.70142 0.00000 -0.00012 0.00001 -0.00011 -1.70153 D5 1.70159 0.00000 -0.00007 0.00000 -0.00007 1.70152 D6 -1.70163 0.00000 0.00010 0.00000 0.00010 -1.70153 D7 1.70144 0.00000 0.00008 0.00000 0.00008 1.70152 D8 -1.70142 0.00000 -0.00012 0.00000 -0.00011 -1.70153 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000211 0.000060 NO RMS Displacement 0.000101 0.000040 NO Predicted change in Energy=-1.136527D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180241 -1.071881 0.498035 2 16 0 0.783697 -2.299552 -0.498163 3 16 0 -1.071863 -2.180254 0.498028 4 16 0 -2.299572 -0.783686 -0.498089 5 16 0 -2.180232 1.071851 0.498139 6 16 0 -0.783706 2.299582 -0.498009 7 16 0 1.071872 2.180224 0.498142 8 16 0 2.299563 0.783717 -0.498083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109483 0.000000 3 S 3.435792 2.109439 0.000000 4 S 4.598265 3.435752 2.109483 0.000000 5 S 4.858941 4.598244 3.435792 2.109439 0.000000 6 S 4.598244 4.858888 4.598267 3.435752 2.109483 7 S 3.435792 4.598267 4.858947 4.598246 3.435792 8 S 2.109439 3.435752 4.598246 4.858888 4.598265 6 7 8 6 S 0.000000 7 S 2.109439 0.000000 8 S 3.435752 2.109483 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 0.018229 -2.429413 0.498035 2 16 0 -1.704938 -1.730696 -0.498163 3 16 0 -2.429416 -0.018252 0.498028 4 16 0 -1.730695 1.704960 -0.498089 5 16 0 -0.018252 2.429391 0.498139 6 16 0 1.704961 1.730717 -0.498009 7 16 0 2.429393 0.018230 0.498142 8 16 0 1.730718 -1.704938 -0.498083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176070 0.6176063 0.3347632 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.4024196672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 0.000000 0.000000 0.039447 Ang= 4.52 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.74561910 A.U. after 7 cycles NFock= 7 Conv=0.35D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000005192 -0.000003047 2 16 0.000004381 0.000002296 0.000003049 3 16 -0.000005151 -0.000000628 -0.000003061 4 16 0.000002295 -0.000004380 0.000003052 5 16 -0.000000676 0.000005174 -0.000003041 6 16 -0.000004375 -0.000002291 0.000003050 7 16 0.000005153 0.000000612 -0.000003049 8 16 -0.000002303 0.000004409 0.000003046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005192 RMS 0.000003421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005065 RMS 0.000003057 Search for a local minimum. Step number 9 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.25D-06 DEPred=-1.14D-09 R=-2.86D+03 Trust test=-2.86D+03 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 -1 1 1 0 Eigenvalues --- -0.15916 0.00496 0.02195 0.05260 0.05999 Eigenvalues --- 0.06226 0.06228 0.13603 0.13603 0.25246 Eigenvalues --- 0.25246 0.25258 0.25259 0.25262 0.25262 Eigenvalues --- 0.26557 0.26749 0.77149 Use linear search instead of GDIIS. RFO step: Lambda=-1.59159206D-01 EMin=-1.59159201D-01 I= 1 Eig= -1.59D-01 Dot1= 1.50D-06 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.50D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 8.79D-07. Quartic linear search produced a step of -0.99983. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02518731 RMS(Int)= 0.00014308 Iteration 2 RMS(Cart)= 0.00012135 RMS(Int)= 0.00007389 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98635 0.00000 0.00000 -0.02093 -0.02094 3.96540 R2 3.98626 0.00000 0.00000 0.05356 0.05357 4.03984 R3 3.98626 0.00000 0.00000 0.05376 0.05378 4.04004 R4 3.98635 0.00000 0.00000 -0.02121 -0.02122 3.96513 R5 3.98626 0.00000 0.00000 0.05327 0.05329 4.03955 R6 3.98635 0.00000 0.00000 -0.02095 -0.02096 3.96539 R7 3.98626 0.00000 0.00000 0.05379 0.05381 4.04007 R8 3.98635 0.00000 0.00000 -0.02143 -0.02144 3.96491 A1 1.90328 0.00000 -0.00001 0.01089 0.01083 1.91410 A2 1.90331 0.00001 0.00002 0.01107 0.01103 1.91434 A3 1.90328 0.00000 -0.00001 0.01124 0.01117 1.91444 A4 1.90331 0.00001 0.00002 0.00619 0.00615 1.90946 A5 1.90328 0.00000 -0.00001 0.01075 0.01069 1.91397 A6 1.90331 0.00001 0.00002 0.01078 0.01075 1.91406 A7 1.90328 0.00000 -0.00001 0.01122 0.01115 1.91443 A8 1.90331 0.00001 0.00002 0.00593 0.00590 1.90920 D1 -1.70153 0.00000 -0.00010 0.01195 0.01179 -1.68975 D2 1.70152 0.00000 0.00007 -0.01293 -0.01301 1.68852 D3 1.70152 0.00000 -0.00008 -0.00200 -0.00223 1.69930 D4 -1.70153 0.00000 0.00011 0.02172 0.02177 -1.67977 D5 1.70152 0.00000 0.00007 -0.01276 -0.01285 1.68868 D6 -1.70153 0.00000 -0.00010 0.01182 0.01166 -1.68988 D7 1.70152 0.00000 -0.00008 -0.00148 -0.00171 1.69982 D8 -1.70153 0.00000 0.00011 0.02143 0.02148 -1.68005 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.041312 0.000060 NO RMS Displacement 0.025220 0.000040 NO Predicted change in Energy=-1.243720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191730 -1.088481 0.493869 2 16 0 0.799040 -2.306653 -0.495959 3 16 0 -1.092229 -2.189219 0.493944 4 16 0 -2.321376 -0.803648 -0.491990 5 16 0 -2.191641 1.088548 0.494039 6 16 0 -0.799032 2.306620 -0.496007 7 16 0 1.092083 2.188905 0.494191 8 16 0 2.321424 0.803928 -0.492086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.098402 0.000000 3 S 3.463526 2.137896 0.000000 4 S 4.628301 3.463529 2.098256 0.000000 5 S 4.894221 4.631594 3.457234 2.137636 0.000000 6 S 4.631547 4.882226 4.612867 3.462848 2.098393 7 S 3.456948 4.612626 4.892770 4.645388 3.463182 8 S 2.137789 3.463147 4.645882 4.913236 4.628305 6 7 8 6 S 0.000000 7 S 2.137911 0.000000 8 S 3.463429 2.098138 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 1.764589 -1.695494 0.493869 2 16 0 0.070752 -2.440104 -0.495959 3 16 0 -1.698316 -1.761070 0.493944 4 16 0 -2.455531 -0.070734 -0.491990 5 16 0 -1.764484 1.695531 0.494039 6 16 0 -0.070754 2.440070 -0.496007 7 16 0 1.698083 1.760814 0.494191 8 16 0 2.455661 0.070987 -0.492086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6121520 0.6075544 0.3297615 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1169.5700971205 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 2.00D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.295983 0.000000 0.000000 0.955193 Ang= 145.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920695 0.000000 0.000000 -0.390283 Ang= -45.94 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -3185.74507227 A.U. after 13 cycles NFock= 13 Conv=0.61D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000508461 0.003328920 -0.000540040 2 16 -0.003277004 0.000943683 0.000409943 3 16 0.003411002 0.000474444 -0.000501846 4 16 0.001385623 0.003429691 0.000618530 5 16 0.000504964 -0.003326573 -0.000536883 6 16 0.003284206 -0.000943597 0.000428849 7 16 -0.003405170 -0.000438771 -0.000511922 8 16 -0.001395159 -0.003467797 0.000633368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467797 RMS 0.002036122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004248496 RMS 0.002021255 Search for a local minimum. Step number 10 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 6 ITU= 0 -1 -1 -1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99935. Iteration 1 RMS(Cart)= 0.02518050 RMS(Int)= 0.00013750 Iteration 2 RMS(Cart)= 0.00012032 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96540 -0.00087 0.02094 0.00000 0.02094 3.98634 R2 4.03984 -0.00415 -0.05355 0.00000 -0.05355 3.98629 R3 4.04004 -0.00425 -0.05375 0.00000 -0.05375 3.98629 R4 3.96513 -0.00074 0.02121 0.00000 0.02121 3.98634 R5 4.03955 -0.00413 -0.05326 0.00000 -0.05326 3.98629 R6 3.96539 -0.00086 0.02095 0.00000 0.02095 3.98634 R7 4.04007 -0.00425 -0.05378 0.00000 -0.05378 3.98629 R8 3.96491 -0.00073 0.02144 0.00000 0.02144 3.98634 A1 1.91410 -0.00124 -0.01083 0.00000 -0.01083 1.90327 A2 1.91434 -0.00144 -0.01103 0.00000 -0.01103 1.90331 A3 1.91444 -0.00130 -0.01117 0.00000 -0.01117 1.90327 A4 1.90946 -0.00024 -0.00616 0.00000 -0.00616 1.90331 A5 1.91397 -0.00123 -0.01069 0.00000 -0.01069 1.90327 A6 1.91406 -0.00142 -0.01075 0.00000 -0.01075 1.90331 A7 1.91443 -0.00132 -0.01116 0.00000 -0.01116 1.90327 A8 1.90920 -0.00021 -0.00590 0.00000 -0.00590 1.90331 D1 -1.68975 -0.00135 -0.01180 0.00000 -0.01180 -1.70155 D2 1.68852 0.00129 0.01301 0.00000 0.01301 1.70153 D3 1.69930 0.00098 0.00223 0.00000 0.00223 1.70153 D4 -1.67977 -0.00169 -0.02175 0.00000 -0.02175 -1.70152 D5 1.68868 0.00127 0.01285 0.00000 0.01285 1.70153 D6 -1.68988 -0.00135 -0.01167 0.00000 -0.01167 -1.70155 D7 1.69982 0.00095 0.00171 0.00000 0.00171 1.70153 D8 -1.68005 -0.00167 -0.02147 0.00000 -0.02147 -1.70152 Item Value Threshold Converged? Maximum Force 0.004248 0.000015 NO RMS Force 0.002021 0.000010 NO Maximum Displacement 0.041292 0.000060 NO RMS Displacement 0.025211 0.000040 NO Predicted change in Energy=-2.297994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180238 -1.071884 0.498043 2 16 0 0.783700 -2.299545 -0.498170 3 16 0 -1.071875 -2.180263 0.498026 4 16 0 -2.299582 -0.783695 -0.498088 5 16 0 -2.180229 1.071854 0.498148 6 16 0 -0.783709 2.299575 -0.498016 7 16 0 1.071884 2.180233 0.498139 8 16 0 2.299573 0.783726 -0.498082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109481 0.000000 3 S 3.435803 2.109453 0.000000 4 S 4.598273 3.435757 2.109481 0.000000 5 S 4.858938 4.598245 3.435799 2.109453 0.000000 6 S 4.598245 4.858877 4.598271 3.435757 2.109481 7 S 3.435799 4.598271 4.858974 4.598273 3.435803 8 S 2.109453 3.435757 4.598274 4.858913 4.598273 6 7 8 6 S 0.000000 7 S 2.109453 0.000000 8 S 3.435757 2.109481 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 1.028686 -2.200949 0.498043 2 16 0 -0.828902 -2.283641 -0.498170 3 16 0 -2.200958 -1.028712 0.498026 4 16 0 -2.283667 0.828928 -0.498088 5 16 0 -1.028698 2.200920 0.498148 6 16 0 0.828913 2.283670 -0.498016 7 16 0 2.200946 1.028682 0.498139 8 16 0 2.283679 -0.828899 -0.498082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176070 0.6176006 0.3347618 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.3995414676 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.114153 0.000000 0.000000 0.993463 Ang= 166.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982737 0.000000 0.000000 0.185010 Ang= 21.32 deg. Keep R1 ints in memory in canonical form, NReq=241508194. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -3185.74562625 A.U. after 8 cycles NFock= 8 Conv=0.57D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001569 -0.000003709 -0.000000577 2 16 -0.000004030 0.000002900 0.000000512 3 16 -0.000003501 -0.000001232 -0.000000614 4 16 0.000003368 0.000004086 0.000000675 5 16 -0.000001571 0.000003712 -0.000000580 6 16 0.000004046 -0.000002896 0.000000522 7 16 0.000003502 0.000001260 -0.000000617 8 16 -0.000003382 -0.000004121 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004121 RMS 0.000002652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006249 RMS 0.000003431 Search for a local minimum. Step number 11 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 6 ITU= 0 0 -1 -1 -1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99966. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98634 0.00000 0.00001 0.00000 0.00001 3.98636 R2 3.98629 0.00000 -0.00003 0.00000 -0.00003 3.98625 R3 3.98629 0.00000 -0.00003 0.00000 -0.00003 3.98625 R4 3.98634 0.00000 0.00001 0.00000 0.00001 3.98636 R5 3.98629 0.00000 -0.00003 0.00000 -0.00003 3.98625 R6 3.98634 0.00000 0.00001 0.00000 0.00001 3.98636 R7 3.98629 0.00000 -0.00003 0.00000 -0.00003 3.98625 R8 3.98634 0.00000 0.00001 0.00000 0.00001 3.98636 A1 1.90327 -0.00001 -0.00001 0.00000 -0.00001 1.90327 A2 1.90331 0.00001 -0.00001 0.00000 -0.00001 1.90330 A3 1.90327 -0.00001 -0.00001 0.00000 -0.00001 1.90326 A4 1.90331 0.00001 0.00000 0.00000 0.00000 1.90330 A5 1.90327 -0.00001 -0.00001 0.00000 -0.00001 1.90327 A6 1.90331 0.00001 -0.00001 0.00000 -0.00001 1.90330 A7 1.90327 -0.00001 -0.00001 0.00000 -0.00001 1.90326 A8 1.90331 0.00001 0.00000 0.00000 0.00000 1.90330 D1 -1.70155 0.00000 -0.00001 0.00000 -0.00001 -1.70156 D2 1.70153 0.00000 0.00001 0.00000 0.00001 1.70154 D3 1.70153 0.00000 0.00000 0.00000 0.00000 1.70153 D4 -1.70152 0.00000 -0.00001 0.00000 -0.00001 -1.70153 D5 1.70153 0.00000 0.00001 0.00000 0.00001 1.70154 D6 -1.70155 0.00000 -0.00001 0.00000 -0.00001 -1.70156 D7 1.70153 0.00000 0.00000 0.00000 0.00000 1.70153 D8 -1.70152 0.00000 -0.00001 0.00000 -0.00001 -1.70153 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.460620D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1095 -DE/DX = 0.0 ! ! R2 R(1,8) 2.1095 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1095 -DE/DX = 0.0 ! ! R4 R(3,4) 2.1095 -DE/DX = 0.0 ! ! R5 R(4,5) 2.1095 -DE/DX = 0.0 ! ! R6 R(5,6) 2.1095 -DE/DX = 0.0 ! ! R7 R(6,7) 2.1095 -DE/DX = 0.0 ! ! R8 R(7,8) 2.1095 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.0495 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.0516 -DE/DX = 0.0 ! ! A3 A(2,3,4) 109.0495 -DE/DX = 0.0 ! ! A4 A(3,4,5) 109.0514 -DE/DX = 0.0 ! ! A5 A(4,5,6) 109.0495 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.0516 -DE/DX = 0.0 ! ! A7 A(6,7,8) 109.0495 -DE/DX = 0.0 ! ! A8 A(1,8,7) 109.0514 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -97.4916 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 97.4904 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 97.4903 -DE/DX = 0.0 ! ! D4 D(2,3,4,5) -97.4899 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) 97.4904 -DE/DX = 0.0 ! ! D6 D(4,5,6,7) -97.4916 -DE/DX = 0.0 ! ! D7 D(5,6,7,8) 97.4903 -DE/DX = 0.0 ! ! D8 D(6,7,8,1) -97.4899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180238 -1.071884 0.498043 2 16 0 0.783700 -2.299545 -0.498170 3 16 0 -1.071875 -2.180263 0.498026 4 16 0 -2.299582 -0.783695 -0.498088 5 16 0 -2.180229 1.071854 0.498148 6 16 0 -0.783709 2.299575 -0.498016 7 16 0 1.071884 2.180233 0.498139 8 16 0 2.299573 0.783726 -0.498082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109481 0.000000 3 S 3.435803 2.109453 0.000000 4 S 4.598273 3.435757 2.109481 0.000000 5 S 4.858938 4.598245 3.435799 2.109453 0.000000 6 S 4.598245 4.858877 4.598271 3.435757 2.109481 7 S 3.435799 4.598271 4.858974 4.598273 3.435803 8 S 2.109453 3.435757 4.598274 4.858913 4.598273 6 7 8 6 S 0.000000 7 S 2.109453 0.000000 8 S 3.435757 2.109481 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 1.028686 -2.200949 0.498043 2 16 0 -0.828902 -2.283641 -0.498170 3 16 0 -2.200958 -1.028712 0.498026 4 16 0 -2.283667 0.828928 -0.498088 5 16 0 -1.028698 2.200920 0.498148 6 16 0 0.828913 2.283670 -0.498016 7 16 0 2.200946 1.028682 0.498139 8 16 0 2.283679 -0.828899 -0.498082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176070 0.6176006 0.3347618 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.92364 -88.92364 -88.92364 -88.92364 -88.92364 Alpha occ. eigenvalues -- -88.92364 -88.92364 -88.92363 -8.00700 -8.00700 Alpha occ. eigenvalues -- -8.00698 -8.00698 -8.00696 -8.00696 -8.00691 Alpha occ. eigenvalues -- -8.00690 -5.97149 -5.97145 -5.97145 -5.97135 Alpha occ. eigenvalues -- -5.97135 -5.97124 -5.97124 -5.97120 -5.96762 Alpha occ. eigenvalues -- -5.96760 -5.96760 -5.96754 -5.96754 -5.96749 Alpha occ. eigenvalues -- -5.96749 -5.96747 -5.95995 -5.95995 -5.95995 Alpha occ. eigenvalues -- -5.95995 -5.95995 -5.95995 -5.95995 -5.95995 Alpha occ. eigenvalues -- -0.88261 -0.85312 -0.85312 -0.77351 -0.77350 Alpha occ. eigenvalues -- -0.66439 -0.66439 -0.59065 -0.48350 -0.45651 Alpha occ. eigenvalues -- -0.45651 -0.42134 -0.39614 -0.39613 -0.38901 Alpha occ. eigenvalues -- -0.38901 -0.35367 -0.30215 -0.30215 -0.29520 Alpha occ. eigenvalues -- -0.29520 -0.28565 -0.28565 -0.27882 Alpha virt. eigenvalues -- -0.11060 -0.11060 -0.09824 -0.06071 -0.06071 Alpha virt. eigenvalues -- -0.05775 -0.05775 -0.05598 0.11742 0.11742 Alpha virt. eigenvalues -- 0.12747 0.12748 0.12971 0.13142 0.13701 Alpha virt. eigenvalues -- 0.13701 0.15077 0.15364 0.15771 0.15771 Alpha virt. eigenvalues -- 0.16799 0.16800 0.19993 0.20396 0.20396 Alpha virt. eigenvalues -- 0.22589 0.22589 0.23295 0.23295 0.24163 Alpha virt. eigenvalues -- 0.24163 0.30385 0.33171 0.47545 0.53260 Alpha virt. eigenvalues -- 0.53260 0.53362 0.53362 0.54581 0.54581 Alpha virt. eigenvalues -- 0.59513 0.59513 0.59902 0.61076 0.61076 Alpha virt. eigenvalues -- 0.62107 0.62673 0.63876 0.63877 0.64607 Alpha virt. eigenvalues -- 0.64607 0.68341 0.68341 0.70390 0.70390 Alpha virt. eigenvalues -- 0.70719 0.71387 0.73348 0.74369 0.74369 Alpha virt. eigenvalues -- 0.75571 0.75571 0.76420 0.76420 0.83672 Alpha virt. eigenvalues -- 0.84081 0.85002 0.85002 0.87364 0.87364 Alpha virt. eigenvalues -- 0.87736 0.87737 1.03330 1.03330 1.04101 Alpha virt. eigenvalues -- 1.04376 1.04377 1.05491 1.05572 1.05572 Alpha virt. eigenvalues -- 1.50104 1.50259 1.50259 1.50270 1.50271 Alpha virt. eigenvalues -- 1.51281 1.51281 1.51940 1.58586 1.58586 Alpha virt. eigenvalues -- 1.62230 1.62230 1.63436 1.65437 1.67726 Alpha virt. eigenvalues -- 1.67726 1.74423 1.74423 1.75711 1.83163 Alpha virt. eigenvalues -- 1.83163 1.84053 1.84054 1.86181 7.30347 Alpha virt. eigenvalues -- 7.55685 7.55685 7.57039 7.66804 7.66804 Alpha virt. eigenvalues -- 7.69933 7.69934 17.10435 17.10731 17.10731 Alpha virt. eigenvalues -- 17.12684 17.12684 17.14784 17.14784 17.15421 Alpha virt. eigenvalues -- 17.19940 17.19940 17.21167 17.21167 17.21657 Alpha virt. eigenvalues -- 17.22631 17.22631 17.25410 17.27309 17.28936 Alpha virt. eigenvalues -- 17.28936 17.32929 17.32930 17.33538 17.33930 Alpha virt. eigenvalues -- 17.33930 188.41682 188.70334 188.70334 188.70842 Alpha virt. eigenvalues -- 188.82123 188.82123 188.85821 188.85822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.031985 0.030071 -0.047980 0.000555 0.002719 0.000556 2 S 0.030071 16.032002 0.030073 -0.047987 0.000556 0.002717 3 S -0.047980 0.030073 16.031985 0.030072 -0.047980 0.000555 4 S 0.000555 -0.047987 0.030072 16.032001 0.030073 -0.047986 5 S 0.002719 0.000556 -0.047980 0.030073 16.031985 0.030071 6 S 0.000556 0.002717 0.000555 -0.047986 0.030071 16.032002 7 S -0.047981 0.000555 0.002719 0.000556 -0.047980 0.030073 8 S 0.030073 -0.047986 0.000556 0.002717 0.000555 -0.047987 7 8 1 S -0.047981 0.030073 2 S 0.000555 -0.047986 3 S 0.002719 0.000556 4 S 0.000556 0.002717 5 S -0.047980 0.000555 6 S 0.030073 -0.047987 7 S 16.031985 0.030072 8 S 0.030072 16.032001 Mulliken charges: 1 1 S 0.000001 2 S -0.000001 3 S 0.000001 4 S -0.000001 5 S 0.000001 6 S -0.000001 7 S 0.000001 8 S -0.000001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000001 2 S -0.000001 3 S 0.000001 4 S -0.000001 5 S 0.000001 6 S -0.000001 7 S 0.000001 8 S -0.000001 Electronic spatial extent (au): = 3050.1631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.0413 YY= -107.0414 ZZ= -107.1737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0441 YY= 0.0440 ZZ= -0.0882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2055.2455 YYYY= -2055.2264 ZZZZ= -318.7824 XXXY= 0.0016 XXXZ= -0.0111 YYYX= -0.0017 YYYZ= -0.0271 ZZZX= -0.0097 ZZZY= -0.0238 XXYY= -685.0785 XXZZ= -376.9666 YYZZ= -376.9630 XXYZ= -0.0090 YYXZ= -0.0037 ZZXY= 0.0000 N-N= 1.176399541468D+03 E-N=-9.927130520395D+03 KE= 3.181587519208D+03 1\1\GINC-CX1-29-16-2\FOpt\RB3LYP\6-311G(d,p)\S8\SCAN-USER-1\19-Nov-201 3\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf =conver=9\\S8 Tight Optimisation 6311G\\0,1\S,2.1802380322,-1.07188388 05,0.4980433312\S,0.7837000989,-2.2995451821,-0.4981701336\S,-1.071874 7674,-2.1802632563,0.4980262736\S,-2.2995818619,-0.7836951637,-0.49808 82118\S,-2.180228982,1.0718536827,0.4981478139\S,-0.7837091188,2.29957 53605,-0.4980164668\S,1.0718836282,2.1802328278,0.4981394547\S,2.29957 29707,0.7837256114,-0.4980820612\\Version=ES64L-G09RevD.01\State=1-A\H F=-3185.7456263\RMSD=5.662e-10\RMSF=2.652e-06\Dipole=0.,0.0000001,0.00 00353\Quadrupole=0.0327935,0.0327663,-0.0655598,0.0000406,-0.0000014,0 .0000027\PG=C01 [X(S8)]\\@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 19 minutes 18.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:44:50 2013.