Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83255/Gau-15095.inp" -scrdir="/home/scan-user-1/run/83255/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15096. 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 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5762831.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- S8 First Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.31294 0.29669 -0.38918 S -1.6216 1.32232 -1.9796 S 0.12672 2.0809 -1.32666 S 1.57219 0.87056 -2.15848 S 2.2723 -0.38782 -0.6877 S 1.3072 -2.19631 -0.88487 S -0.29096 -2.20969 0.41383 S -1.98862 -1.72142 -0.64537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0148 estimate D2E/DX2 ! ! R2 R(1,8) 2.06 estimate D2E/DX2 ! ! R3 R(2,3) 2.0145 estimate D2E/DX2 ! ! R4 R(3,4) 2.0606 estimate D2E/DX2 ! ! R5 R(4,5) 2.0584 estimate D2E/DX2 ! ! R6 R(5,6) 2.0594 estimate D2E/DX2 ! ! R7 R(6,7) 2.0594 estimate D2E/DX2 ! ! R8 R(7,8) 2.0597 estimate D2E/DX2 ! ! A1 A(2,1,8) 110.2741 estimate D2E/DX2 ! ! A2 A(1,2,3) 103.5106 estimate D2E/DX2 ! ! A3 A(2,3,4) 104.8777 estimate D2E/DX2 ! ! A4 A(3,4,5) 108.0134 estimate D2E/DX2 ! ! A5 A(4,5,6) 108.0026 estimate D2E/DX2 ! ! A6 A(5,6,7) 108.0 estimate D2E/DX2 ! ! A7 A(6,7,8) 108.2881 estimate D2E/DX2 ! ! A8 A(1,8,7) 107.3403 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -102.1276 estimate D2E/DX2 ! ! D2 D(2,1,8,7) 99.0288 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 102.3105 estimate D2E/DX2 ! ! D4 D(2,3,4,5) -103.6674 estimate D2E/DX2 ! ! D5 D(3,4,5,6) 98.274 estimate D2E/DX2 ! ! D6 D(4,5,6,7) -96.0368 estimate D2E/DX2 ! ! D7 D(5,6,7,8) 98.3 estimate D2E/DX2 ! ! D8 D(6,7,8,1) -96.38 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 -2.312936 0.296693 -0.389177 2 16 0 -1.621600 1.322323 -1.979598 3 16 0 0.126719 2.080905 -1.326659 4 16 0 1.572186 0.870556 -2.158476 5 16 0 2.272303 -0.387818 -0.687699 6 16 0 1.307203 -2.196306 -0.884873 7 16 0 -0.290956 -2.209691 0.413832 8 16 0 -1.988620 -1.721421 -0.645368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.014770 0.000000 3 S 3.164522 2.014546 0.000000 4 S 4.307425 3.230536 2.060640 0.000000 5 S 4.645653 4.444780 3.332625 2.058362 0.000000 6 S 4.423366 4.707129 4.459064 3.331355 2.059351 7 S 3.318914 4.469255 4.648975 4.424476 3.332100 8 S 2.060000 3.343538 4.404145 4.656949 4.464947 6 7 8 6 S 0.000000 7 S 2.059351 0.000000 8 S 3.338461 2.059702 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 1.255639 1.905845 0.476977 2 16 0 2.287259 0.497883 -0.529353 3 16 0 1.978510 -1.174115 0.551152 4 16 0 0.557039 -2.230117 -0.502659 5 16 0 -1.246874 -2.008148 0.463510 6 16 0 -2.306627 -0.527962 -0.499246 7 16 0 -1.995284 1.238445 0.512583 8 16 0 -0.529660 2.298170 -0.472964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6762735 0.6535937 0.3631369 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.8972794906 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= 104 RedAO= T EigKep= 2.31D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.71531248 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0022 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.31955 -88.31800 -88.31769 -88.31725 -88.31696 Alpha occ. eigenvalues -- -88.31682 -88.31658 -88.31523 -7.97081 -7.96780 Alpha occ. eigenvalues -- -7.96639 -7.96598 -7.96549 -7.96489 -7.96434 Alpha occ. eigenvalues -- -7.96327 -5.94055 -5.93764 -5.93660 -5.93613 Alpha occ. eigenvalues -- -5.93554 -5.93528 -5.93520 -5.93486 -5.93480 Alpha occ. eigenvalues -- -5.93207 -5.93073 -5.93019 -5.92985 -5.92970 Alpha occ. eigenvalues -- -5.92948 -5.92913 -5.92560 -5.92254 -5.92137 Alpha occ. eigenvalues -- -5.92075 -5.92046 -5.92040 -5.92017 -5.92003 Alpha occ. eigenvalues -- -0.95094 -0.91491 -0.90700 -0.81708 -0.81620 Alpha occ. eigenvalues -- -0.68734 -0.68335 -0.59253 -0.50796 -0.48173 Alpha occ. eigenvalues -- -0.47795 -0.44763 -0.41290 -0.40999 -0.40779 Alpha occ. eigenvalues -- -0.40550 -0.37248 -0.31869 -0.31403 -0.31152 Alpha occ. eigenvalues -- -0.30979 -0.29053 -0.28834 -0.28633 Alpha virt. eigenvalues -- -0.11541 -0.11157 -0.10673 -0.05548 -0.05262 Alpha virt. eigenvalues -- -0.04948 -0.04589 -0.04328 0.29759 0.30873 Alpha virt. eigenvalues -- 0.37860 0.38178 0.41114 0.42082 0.42269 Alpha virt. eigenvalues -- 0.42887 0.43750 0.43994 0.45085 0.45319 Alpha virt. eigenvalues -- 0.48083 0.48192 0.48745 0.48860 0.52444 Alpha virt. eigenvalues -- 0.53799 0.54275 0.54375 0.55604 0.55692 Alpha virt. eigenvalues -- 0.55742 0.57692 0.59399 0.59716 0.60495 Alpha virt. eigenvalues -- 0.61166 0.71148 0.72389 0.78885 0.79131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.311237 -0.074276 -0.105847 0.003342 0.003582 0.002053 2 S -0.074276 16.278038 -0.059235 -0.091196 0.002524 0.002851 3 S -0.105847 -0.059235 16.277894 -0.048430 -0.074663 0.002153 4 S 0.003342 -0.091196 -0.048430 16.256892 -0.044525 -0.076404 5 S 0.003582 0.002524 -0.074663 -0.044525 16.229696 -0.045255 6 S 0.002053 0.002851 0.002153 -0.076404 -0.045255 16.238430 7 S -0.077533 0.002221 0.003311 0.001817 -0.075146 -0.046035 8 S -0.055369 -0.072010 0.002496 0.003660 0.001300 -0.074719 7 8 1 S -0.077533 -0.055369 2 S 0.002221 -0.072010 3 S 0.003311 0.002496 4 S 0.001817 0.003660 5 S -0.075146 0.001300 6 S -0.046035 -0.074719 7 S 16.236137 -0.042760 8 S -0.042760 16.235862 Mulliken charges: 1 1 S -0.007189 2 S 0.011083 3 S 0.002320 4 S -0.005157 5 S 0.002487 6 S -0.003074 7 S -0.002011 8 S 0.001540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.007189 2 S 0.011083 3 S 0.002320 4 S -0.005157 5 S 0.002487 6 S -0.003074 7 S -0.002011 8 S 0.001540 Electronic spatial extent (au): = 2849.2577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1434 Y= -0.0193 Z= -0.0784 Tot= 0.1645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.7609 YY= -111.6078 ZZ= -109.9111 XY= 0.0088 XZ= -0.1373 YZ= -0.2931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0010 YY= -0.8479 ZZ= 0.8489 XY= 0.0088 XZ= -0.1373 YZ= -0.2931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4807 YYY= -0.0101 ZZZ= 0.1149 XYY= -0.5811 XXY= 0.0219 XXZ= -0.1475 XZZ= 0.2093 YZZ= -0.1005 YYZ= -0.3958 XYZ= -0.1057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.5068 YYYY= -1892.9526 ZZZZ= -305.3748 XXXY= -0.0412 XXXZ= -0.6830 YYYX= -0.2363 YYYZ= -2.6760 ZZZX= -0.0208 ZZZY= 0.0648 XXYY= -640.1744 XXZZ= -364.9613 YYZZ= -353.0938 XXYZ= -0.4857 YYXZ= -0.7516 ZZXY= 0.3013 N-N= 1.218897279491D+03 E-N=-9.972206400902D+03 KE= 3.162606473195D+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 -0.054804151 0.020963430 0.079842095 2 16 -0.049840982 0.014516246 -0.093235895 3 16 0.032188682 0.079685067 0.048406962 4 16 0.034096069 0.004552538 -0.077822909 5 16 0.058322318 0.017568625 0.055066405 6 16 0.023438538 -0.063411709 -0.049381038 7 16 0.002984774 -0.020880506 0.080637126 8 16 -0.046385247 -0.052993691 -0.043512746 ------------------------------------------------------------------- Cartesian Forces: Max 0.093235895 RMS 0.052331520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097211645 RMS 0.046955840 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 --- 0.00641 0.00666 0.06704 0.07164 0.11242 Eigenvalues --- 0.13476 0.13541 0.24986 0.25000 0.25000 Eigenvalues --- 0.28146 0.28379 0.28438 0.28528 0.28571 Eigenvalues --- 0.28635 0.32762 0.32784 RFO step: Lambda=-1.25703438D-01 EMin= 6.41393466D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.08199126 RMS(Int)= 0.00045729 Iteration 2 RMS(Cart)= 0.00059680 RMS(Int)= 0.00010305 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00010305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80736 0.09541 0.00000 0.11687 0.11686 3.92423 R2 3.89284 0.07394 0.00000 0.09978 0.09980 3.99264 R3 3.80694 0.09721 0.00000 0.11927 0.11926 3.92620 R4 3.89405 0.07549 0.00000 0.10257 0.10254 3.99658 R5 3.88974 0.07333 0.00000 0.09831 0.09830 3.98804 R6 3.89161 0.07500 0.00000 0.09979 0.09978 3.99139 R7 3.89161 0.07520 0.00000 0.09983 0.09986 3.99147 R8 3.89227 0.07435 0.00000 0.09920 0.09921 3.99148 A1 1.92465 -0.00662 0.00000 -0.00618 -0.00633 1.91832 A2 1.80660 0.01675 0.00000 0.03599 0.03590 1.84251 A3 1.83046 0.00935 0.00000 0.02225 0.02209 1.85255 A4 1.88519 -0.00016 0.00000 0.00323 0.00300 1.88819 A5 1.88500 0.00242 0.00000 0.00827 0.00821 1.89321 A6 1.88496 0.00930 0.00000 0.01074 0.01063 1.89559 A7 1.88998 0.00584 0.00000 0.00796 0.00792 1.89791 A8 1.87344 0.00331 0.00000 0.01006 0.01008 1.88352 D1 -1.78246 0.01191 0.00000 0.02693 0.02692 -1.75555 D2 1.72838 -0.00712 0.00000 -0.01691 -0.01702 1.71136 D3 1.78565 -0.00750 0.00000 -0.01778 -0.01805 1.76761 D4 -1.80934 0.01363 0.00000 0.03214 0.03214 -1.77719 D5 1.71521 -0.00323 0.00000 -0.00869 -0.00889 1.70631 D6 -1.67616 -0.00060 0.00000 -0.00231 -0.00226 -1.67842 D7 1.71566 -0.00360 0.00000 -0.00619 -0.00624 1.70942 D8 -1.68215 -0.00170 0.00000 -0.00411 -0.00407 -1.68622 Item Value Threshold Converged? Maximum Force 0.097212 0.000450 NO RMS Force 0.046956 0.000300 NO Maximum Displacement 0.173108 0.001800 NO RMS Displacement 0.082273 0.001200 NO Predicted change in Energy=-5.612978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.404541 0.299475 -0.364239 2 16 0 -1.669421 1.366216 -1.987193 3 16 0 0.150232 2.149759 -1.361429 4 16 0 1.643844 0.905474 -2.194306 5 16 0 2.341042 -0.389935 -0.681184 6 16 0 1.347561 -2.243547 -0.876904 7 16 0 -0.300447 -2.267774 0.444022 8 16 0 -2.043973 -1.764426 -0.636786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.076611 0.000000 3 S 3.308292 2.077656 0.000000 4 S 4.483949 3.351553 2.114901 0.000000 5 S 4.805861 4.568757 3.422343 2.110381 0.000000 6 S 4.561585 4.833768 4.579246 3.426319 2.112152 7 S 3.416324 4.581569 4.793470 4.561857 3.430718 8 S 2.112814 3.429986 4.545381 4.811884 4.595602 6 7 8 6 S 0.000000 7 S 2.112194 0.000000 8 S 3.433616 2.112200 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 1.357451 1.948922 0.487947 2 16 0 2.363647 0.442574 -0.527336 3 16 0 1.994759 -1.296862 0.547344 4 16 0 0.487266 -2.334453 -0.512690 5 16 0 -1.349118 -2.022314 0.479263 6 16 0 -2.384092 -0.464996 -0.502968 7 16 0 -2.004924 1.344921 0.517714 8 16 0 -0.464989 2.382208 -0.489273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6326782 0.6209826 0.3413917 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.1140690857 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= 104 RedAO= T EigKep= 2.63D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.000486 -0.000309 0.016814 Ang= 1.93 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.77249894 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0026 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 -0.035642349 0.015714191 0.055099696 2 16 -0.032339989 0.008825993 -0.062917306 3 16 0.020542117 0.052793892 0.033444650 4 16 0.021734401 0.002155093 -0.053988904 5 16 0.038738101 0.012608162 0.039713757 6 16 0.015026538 -0.043066058 -0.035579987 7 16 0.002365554 -0.012707359 0.056237894 8 16 -0.030424373 -0.036323914 -0.032009801 ------------------------------------------------------------------- Cartesian Forces: Max 0.062917306 RMS 0.035670877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063304789 RMS 0.031040864 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.72D-02 DEPred=-5.61D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1227D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15733378 RMS(Int)= 0.00978062 Iteration 2 RMS(Cart)= 0.01053876 RMS(Int)= 0.00061752 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00061744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92423 0.06287 0.23372 0.00000 0.23367 4.15789 R2 3.99264 0.04997 0.19961 0.00000 0.19973 4.19237 R3 3.92620 0.06330 0.23852 0.00000 0.23848 4.16468 R4 3.99658 0.05004 0.20508 0.00000 0.20491 4.20150 R5 3.98804 0.04948 0.19660 0.00000 0.19658 4.18462 R6 3.99139 0.05019 0.19956 0.00000 0.19952 4.19091 R7 3.99147 0.05018 0.19972 0.00000 0.19985 4.19132 R8 3.99148 0.04982 0.19841 0.00000 0.19848 4.18996 A1 1.91832 -0.00540 -0.01265 0.00000 -0.01357 1.90476 A2 1.84251 0.00706 0.07181 0.00000 0.07126 1.91376 A3 1.85255 0.00374 0.04418 0.00000 0.04318 1.89573 A4 1.88819 -0.00097 0.00601 0.00000 0.00463 1.89283 A5 1.89321 0.00017 0.01642 0.00000 0.01608 1.90930 A6 1.89559 0.00321 0.02126 0.00000 0.02059 1.91618 A7 1.89791 0.00149 0.01585 0.00000 0.01563 1.91354 A8 1.88352 0.00130 0.02016 0.00000 0.02029 1.90381 D1 -1.75555 0.00516 0.05383 0.00000 0.05373 -1.70182 D2 1.71136 -0.00212 -0.03403 0.00000 -0.03462 1.67675 D3 1.76761 -0.00269 -0.03610 0.00000 -0.03765 1.72995 D4 -1.77719 0.00607 0.06429 0.00000 0.06428 -1.71292 D5 1.70631 -0.00040 -0.01778 0.00000 -0.01898 1.68733 D6 -1.67842 -0.00222 -0.00453 0.00000 -0.00422 -1.68264 D7 1.70942 -0.00037 -0.01248 0.00000 -0.01270 1.69672 D8 -1.68622 -0.00277 -0.00814 0.00000 -0.00789 -1.69411 Item Value Threshold Converged? Maximum Force 0.063305 0.000450 NO RMS Force 0.031041 0.000300 NO Maximum Displacement 0.354288 0.001800 NO RMS Displacement 0.165292 0.001200 NO Predicted change in Energy=-4.371162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.592022 0.304026 -0.314484 2 16 0 -1.763605 1.453383 -1.997889 3 16 0 0.197731 2.285037 -1.433546 4 16 0 1.790064 0.976009 -2.266698 5 16 0 2.479097 -0.393305 -0.668636 6 16 0 1.428463 -2.336930 -0.860564 7 16 0 -0.319855 -2.383369 0.503449 8 16 0 -2.155575 -1.849610 -0.619650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.200262 0.000000 3 S 3.599920 2.203854 0.000000 4 S 4.844108 3.595652 2.223337 0.000000 5 S 5.131077 4.814322 3.600450 2.214405 0.000000 6 S 4.841194 5.084219 4.817218 3.617116 2.217735 7 S 3.613011 4.802267 5.080734 4.838480 3.628811 8 S 2.218505 3.600409 4.826571 5.124935 4.858335 6 7 8 6 S 0.000000 7 S 2.217951 0.000000 8 S 3.625032 2.217232 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 2.372575 -0.975345 0.507941 2 16 0 0.979154 -2.333165 -0.519607 3 16 0 -0.954882 -2.348886 0.536909 4 16 0 -2.358561 -0.995923 -0.531923 5 16 0 -2.380690 0.957118 0.511500 6 16 0 -0.992417 2.353207 -0.509276 7 16 0 0.968591 2.353667 0.526943 8 16 0 2.366230 0.989328 -0.522487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5635832 0.5561279 0.3032292 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1120.1910405953 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= 104 RedAO= T EigKep= 3.31D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.775396 0.000411 -0.001132 0.631474 Ang= 78.32 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.82685294 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0031 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 -0.007291793 0.005691948 0.019529559 2 16 -0.008644972 0.000871248 -0.021875417 3 16 0.005978946 0.014415804 0.013225556 4 16 0.003430591 -0.001457864 -0.017920324 5 16 0.010185116 0.005182682 0.015632348 6 16 0.002701467 -0.012808205 -0.014532143 7 16 0.001304079 -0.000627504 0.019478110 8 16 -0.007663435 -0.011268109 -0.013537689 ------------------------------------------------------------------- Cartesian Forces: Max 0.021875417 RMS 0.011694850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017241059 RMS 0.008711961 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.00658 0.06481 0.06675 0.10488 Eigenvalues --- 0.13674 0.14033 0.18719 0.25000 0.25001 Eigenvalues --- 0.25031 0.28236 0.28412 0.28462 0.28571 Eigenvalues --- 0.28619 0.31328 0.32828 RFO step: Lambda=-4.17748104D-03 EMin= 6.50961745D-03 Quartic linear search produced a step of 0.47126. Iteration 1 RMS(Cart)= 0.07250301 RMS(Int)= 0.00235137 Iteration 2 RMS(Cart)= 0.00341483 RMS(Int)= 0.00095105 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00095104 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15789 0.01724 0.11012 0.01487 0.12504 4.28294 R2 4.19237 0.01370 0.09412 0.01411 0.10821 4.30058 R3 4.16468 0.01630 0.11239 0.01089 0.12328 4.28796 R4 4.20150 0.01258 0.09657 0.00951 0.10612 4.30762 R5 4.18462 0.01362 0.09264 0.01441 0.10701 4.29163 R6 4.19091 0.01343 0.09403 0.01238 0.10641 4.29732 R7 4.19132 0.01319 0.09418 0.01101 0.10513 4.29645 R8 4.18996 0.01328 0.09354 0.01187 0.10542 4.29538 A1 1.90476 -0.00268 -0.00639 -0.02901 -0.03646 1.86829 A2 1.91376 -0.00465 0.03358 -0.05557 -0.02314 1.89062 A3 1.89573 -0.00288 0.02035 -0.03837 -0.01925 1.87648 A4 1.89283 -0.00166 0.00218 -0.02832 -0.02719 1.86564 A5 1.90930 -0.00285 0.00758 -0.04260 -0.03636 1.87294 A6 1.91618 -0.00378 0.00970 -0.04780 -0.03951 1.87667 A7 1.91354 -0.00353 0.00737 -0.04792 -0.04185 1.87169 A8 1.90381 -0.00225 0.00956 -0.04031 -0.03202 1.87179 D1 -1.70182 -0.00321 0.02532 -0.04443 -0.01781 -1.71963 D2 1.67675 0.00453 -0.01631 0.11250 0.09536 1.77211 D3 1.72995 0.00248 -0.01774 -0.01556 -0.03391 1.69604 D4 -1.71292 -0.00356 0.03029 -0.05782 -0.02623 -1.73914 D5 1.68733 0.00380 -0.00894 0.10028 0.09039 1.77773 D6 -1.68264 -0.00423 -0.00199 -0.04727 -0.04801 -1.73066 D7 1.69672 0.00425 -0.00598 0.00695 -0.00001 1.69671 D8 -1.69411 -0.00402 -0.00372 -0.05605 -0.05846 -1.75257 Item Value Threshold Converged? Maximum Force 0.017241 0.000450 NO RMS Force 0.008712 0.000300 NO Maximum Displacement 0.128240 0.001800 NO RMS Displacement 0.072686 0.001200 NO Predicted change in Energy=-4.989447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.602348 0.317863 -0.255426 2 16 0 -1.819580 1.509166 -2.017466 3 16 0 0.212255 2.352899 -1.462012 4 16 0 1.793930 0.951129 -2.316077 5 16 0 2.488796 -0.377327 -0.610218 6 16 0 1.465492 -2.392472 -0.861839 7 16 0 -0.320996 -2.433409 0.543851 8 16 0 -2.153250 -1.872608 -0.678831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.266432 0.000000 3 S 3.676848 2.269089 0.000000 4 S 4.896383 3.668519 2.279492 0.000000 5 S 5.150622 4.909308 3.655451 2.271032 0.000000 6 S 4.925543 5.229718 4.944629 3.660922 2.274044 7 S 3.662364 4.934572 5.216952 4.909908 3.668008 8 S 2.275769 3.652353 4.905497 5.121943 4.877414 6 7 8 6 S 0.000000 7 S 2.273583 0.000000 8 S 3.660470 2.273016 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 1.248461 2.259631 0.565497 2 16 0 2.509377 0.722928 -0.523240 3 16 0 2.280609 -1.269273 0.538630 4 16 0 0.700523 -2.468040 -0.584923 5 16 0 -1.240789 -2.249525 0.573156 6 16 0 -2.516734 -0.722116 -0.526962 7 16 0 -2.277282 1.268874 0.544392 8 16 0 -0.704166 2.457521 -0.586550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5444171 0.5344620 0.2945475 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1097.9122691398 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= 104 RedAO= T EigKep= 3.60D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747931 0.000238 -0.000076 -0.663776 Ang= 83.18 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.83447228 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0033 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 0.000990150 0.000081924 0.002922370 2 16 -0.000050159 -0.000869162 -0.003554889 3 16 0.001102216 -0.000266037 0.002555867 4 16 -0.001321571 -0.000566046 -0.001540173 5 16 0.000045864 0.000633194 0.002200822 6 16 -0.001002450 -0.000104447 -0.002103815 7 16 0.000445103 0.001690312 0.001501631 8 16 -0.000209153 -0.000599738 -0.001981813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554889 RMS 0.001520820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002819117 RMS 0.001618003 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.62D-03 DEPred=-4.99D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 8.4853D-01 1.0921D+00 Trust test= 1.53D+00 RLast= 3.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.00675 0.06846 0.07156 0.09425 Eigenvalues --- 0.13368 0.13672 0.15782 0.25000 0.25003 Eigenvalues --- 0.25101 0.28211 0.28409 0.28469 0.28571 Eigenvalues --- 0.28618 0.31293 0.32825 RFO step: Lambda=-7.28632431D-04 EMin= 6.50087051D-03 Quartic linear search produced a step of 0.06282. Iteration 1 RMS(Cart)= 0.07420392 RMS(Int)= 0.00263555 Iteration 2 RMS(Cart)= 0.00271082 RMS(Int)= 0.00089579 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00089579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28294 0.00101 0.00786 0.00288 0.01085 4.29378 R2 4.30058 -0.00040 0.00680 -0.00170 0.00500 4.30558 R3 4.28796 0.00039 0.00774 0.00102 0.00865 4.29661 R4 4.30762 -0.00095 0.00667 -0.00349 0.00329 4.31090 R5 4.29163 -0.00008 0.00672 -0.00056 0.00606 4.29769 R6 4.29732 -0.00029 0.00668 -0.00126 0.00553 4.30285 R7 4.29645 -0.00039 0.00660 -0.00164 0.00485 4.30130 R8 4.29538 -0.00026 0.00662 -0.00113 0.00560 4.30098 A1 1.86829 -0.00125 -0.00229 -0.01062 -0.01389 1.85440 A2 1.89062 -0.00278 -0.00145 -0.01957 -0.02189 1.86872 A3 1.87648 -0.00141 -0.00121 -0.01297 -0.01516 1.86131 A4 1.86564 -0.00142 -0.00171 -0.01174 -0.01440 1.85124 A5 1.87294 -0.00193 -0.00228 -0.01735 -0.02066 1.85228 A6 1.87667 -0.00168 -0.00248 -0.01335 -0.01679 1.85988 A7 1.87169 -0.00120 -0.00263 -0.01256 -0.01604 1.85565 A8 1.87179 -0.00213 -0.00201 -0.01745 -0.02051 1.85128 D1 -1.71963 -0.00245 -0.00112 -0.03842 -0.03777 -1.75740 D2 1.77211 0.00165 0.00599 -0.06903 -0.06295 1.70916 D3 1.69604 0.00232 -0.00213 0.10264 0.10050 1.79654 D4 -1.73914 -0.00241 -0.00165 -0.00608 -0.00603 -1.74517 D5 1.77773 0.00121 0.00568 -0.07161 -0.06598 1.71175 D6 -1.73066 -0.00181 -0.00302 -0.03422 -0.03559 -1.76625 D7 1.69671 0.00282 0.00000 0.10875 0.10864 1.80535 D8 -1.75257 -0.00136 -0.00367 0.00134 -0.00060 -1.75318 Item Value Threshold Converged? Maximum Force 0.002819 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.142200 0.001800 NO RMS Displacement 0.075021 0.001200 NO Predicted change in Energy=-3.809968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.630123 0.314391 -0.268571 2 16 0 -1.781037 1.433917 -2.054205 3 16 0 0.211207 2.315431 -1.403463 4 16 0 1.836574 0.989924 -2.300809 5 16 0 2.520060 -0.388885 -0.626327 6 16 0 1.409750 -2.353228 -0.931566 7 16 0 -0.310530 -2.364612 0.558861 8 16 0 -2.191604 -1.891698 -0.631938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.272173 0.000000 3 S 3.655858 2.273669 0.000000 4 S 4.953556 3.653089 2.281231 0.000000 5 S 5.210275 4.884760 3.639789 2.274237 0.000000 6 S 4.886341 5.077786 4.843095 3.637811 2.276972 7 S 3.638985 4.839352 5.101541 4.903129 3.649713 8 S 2.278412 3.640209 4.905984 5.226384 4.945528 6 7 8 6 S 0.000000 7 S 2.276152 0.000000 8 S 3.643149 2.275980 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 2.325338 -1.179197 0.550767 2 16 0 0.788683 -2.413995 -0.579161 3 16 0 -1.163020 -2.272758 0.578627 4 16 0 -2.488910 -0.801002 -0.552730 5 16 0 -2.321371 1.177716 0.555766 6 16 0 -0.785994 2.413456 -0.584482 7 16 0 1.161420 2.268461 0.584886 8 16 0 2.483855 0.807320 -0.553673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5524451 0.5325821 0.2974807 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1100.0458443850 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= 104 RedAO= T EigKep= 3.60D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719404 -0.000082 0.000356 0.694592 Ang= -87.99 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.83473569 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0033 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 0.001020564 -0.000661296 0.000583743 2 16 -0.000264168 0.000057147 -0.001437199 3 16 0.000879773 -0.000293535 0.000496410 4 16 -0.001422750 -0.000229932 0.000630582 5 16 -0.000955352 0.000109103 0.000075136 6 16 0.000118513 -0.000219062 -0.000261574 7 16 -0.000133768 0.000272019 0.000114722 8 16 0.000757186 0.000965557 -0.000201821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437199 RMS 0.000653568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002502136 RMS 0.001034253 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.63D-04 DEPred=-3.81D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.4270D+00 5.6759D-01 Trust test= 6.91D-01 RLast= 1.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01299 0.05231 0.07068 0.07472 Eigenvalues --- 0.12948 0.13649 0.16015 0.24939 0.25002 Eigenvalues --- 0.26316 0.28198 0.28402 0.28465 0.28568 Eigenvalues --- 0.28611 0.31144 0.32798 RFO step: Lambda=-4.72162615D-04 EMin= 6.52828731D-03 Quartic linear search produced a step of -0.21780. Iteration 1 RMS(Cart)= 0.06919005 RMS(Int)= 0.00204164 Iteration 2 RMS(Cart)= 0.00201408 RMS(Int)= 0.00043004 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00043004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29378 0.00010 -0.00236 0.00868 0.00639 4.30018 R2 4.30558 -0.00076 -0.00109 0.00219 0.00103 4.30660 R3 4.29661 -0.00028 -0.00188 0.00610 0.00416 4.30077 R4 4.31090 -0.00125 -0.00072 -0.00082 -0.00146 4.30945 R5 4.29769 -0.00042 -0.00132 0.00409 0.00270 4.30039 R6 4.30285 -0.00066 -0.00121 0.00320 0.00206 4.30491 R7 4.30130 -0.00068 -0.00106 0.00280 0.00167 4.30297 R8 4.30098 -0.00067 -0.00122 0.00316 0.00199 4.30297 A1 1.85440 0.00043 0.00303 -0.01309 -0.01051 1.84389 A2 1.86872 -0.00250 0.00477 -0.02849 -0.02407 1.84465 A3 1.86131 -0.00144 0.00330 -0.01971 -0.01670 1.84461 A4 1.85124 0.00074 0.00314 -0.01206 -0.00934 1.84190 A5 1.85228 0.00045 0.00450 -0.01538 -0.01118 1.84110 A6 1.85988 -0.00199 0.00366 -0.01921 -0.01600 1.84389 A7 1.85565 -0.00116 0.00349 -0.01640 -0.01339 1.84226 A8 1.85128 0.00063 0.00447 -0.01519 -0.01104 1.84024 D1 -1.75740 -0.00068 0.00823 -0.01340 -0.00439 -1.76178 D2 1.70916 0.00163 0.01371 0.08177 0.09560 1.80476 D3 1.79654 -0.00014 -0.02189 -0.03968 -0.06145 1.73510 D4 -1.74517 -0.00102 0.00131 -0.03544 -0.03333 -1.77850 D5 1.71175 0.00149 0.01437 0.07755 0.09210 1.80385 D6 -1.76625 -0.00026 0.00775 -0.00630 0.00241 -1.76384 D7 1.80535 -0.00042 -0.02366 -0.04200 -0.06542 1.73993 D8 -1.75318 -0.00057 0.00013 -0.02722 -0.02614 -1.77931 Item Value Threshold Converged? Maximum Force 0.002502 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.124676 0.001800 NO RMS Displacement 0.069736 0.001200 NO Predicted change in Energy=-2.258437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.567250 0.323907 -0.241485 2 16 0 -1.808944 1.483115 -2.046855 3 16 0 0.207698 2.336927 -1.427382 4 16 0 1.770599 0.934758 -2.317195 5 16 0 2.470604 -0.371858 -0.590519 6 16 0 1.444065 -2.382703 -0.894304 7 16 0 -0.312421 -2.400650 0.554601 8 16 0 -2.140054 -1.868256 -0.694880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.275555 0.000000 3 S 3.627525 2.275871 0.000000 4 S 4.847539 3.631378 2.280461 0.000000 5 S 5.097635 4.886345 3.627478 2.275667 0.000000 6 S 4.882884 5.182180 4.907920 3.624471 2.278062 7 S 3.625081 4.908236 5.161726 4.869407 3.629397 8 S 2.278955 3.628933 4.871556 5.077598 4.848532 6 7 8 6 S 0.000000 7 S 2.277035 0.000000 8 S 3.626339 2.277035 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 1.253737 2.218288 0.587418 2 16 0 2.497634 0.694307 -0.556413 3 16 0 2.247252 -1.270457 0.564569 4 16 0 0.675983 -2.446855 -0.596337 5 16 0 -1.253646 -2.220058 0.588465 6 16 0 -2.495485 -0.692684 -0.558064 7 16 0 -2.245367 1.271153 0.566959 8 16 0 -0.680107 2.446306 -0.596598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5512075 0.5397692 0.3003219 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1102.4698808992 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= 104 RedAO= T EigKep= 3.59D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722266 0.000021 0.000188 -0.691615 Ang= 87.52 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.83489176 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0033 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 -0.000211075 -0.000541686 -0.000850007 2 16 0.000638596 0.000093085 0.000873723 3 16 0.000081544 -0.001008727 -0.000950495 4 16 -0.000106860 0.000854884 0.000956677 5 16 -0.000206388 -0.000695927 -0.000884079 6 16 -0.000273444 0.000796440 0.001101414 7 16 0.000075906 -0.000068169 -0.001340492 8 16 0.000001722 0.000570101 0.001093259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340492 RMS 0.000718323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121984 RMS 0.000587705 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.56D-04 DEPred=-2.26D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.4270D+00 5.1365D-01 Trust test= 6.91D-01 RLast= 1.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.01682 0.06526 0.07343 0.07553 Eigenvalues --- 0.12905 0.13331 0.13738 0.24910 0.25004 Eigenvalues --- 0.26536 0.28166 0.28398 0.28464 0.28565 Eigenvalues --- 0.28611 0.31054 0.32785 RFO step: Lambda=-3.02521578D-05 EMin= 6.49882512D-03 Quartic linear search produced a step of -0.28163. Iteration 1 RMS(Cart)= 0.01659947 RMS(Int)= 0.00018754 Iteration 2 RMS(Cart)= 0.00015385 RMS(Int)= 0.00013440 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30018 -0.00027 -0.00180 -0.00430 -0.00613 4.29405 R2 4.30660 -0.00075 -0.00029 -0.00523 -0.00550 4.30110 R3 4.30077 -0.00044 -0.00117 -0.00482 -0.00597 4.29480 R4 4.30945 -0.00093 0.00041 -0.00604 -0.00566 4.30379 R5 4.30039 -0.00039 -0.00076 -0.00418 -0.00492 4.29547 R6 4.30491 -0.00061 -0.00058 -0.00476 -0.00536 4.29955 R7 4.30297 -0.00061 -0.00047 -0.00469 -0.00514 4.29783 R8 4.30297 -0.00051 -0.00056 -0.00455 -0.00513 4.29784 A1 1.84389 0.00010 0.00296 0.00184 0.00493 1.84882 A2 1.84465 0.00073 0.00678 0.00040 0.00728 1.85193 A3 1.84461 0.00060 0.00470 0.00082 0.00562 1.85023 A4 1.84190 0.00010 0.00263 0.00194 0.00470 1.84659 A5 1.84110 0.00034 0.00315 0.00327 0.00651 1.84761 A6 1.84389 0.00069 0.00450 0.00222 0.00686 1.85075 A7 1.84226 0.00074 0.00377 0.00315 0.00705 1.84931 A8 1.84024 0.00021 0.00311 0.00287 0.00608 1.84632 D1 -1.76178 0.00028 0.00124 -0.00190 -0.00093 -1.76271 D2 1.80476 -0.00112 -0.02692 0.00297 -0.02402 1.78074 D3 1.73510 0.00028 0.01731 -0.00536 0.01190 1.74699 D4 -1.77850 0.00065 0.00939 0.00397 0.01310 -1.76539 D5 1.80385 -0.00102 -0.02594 0.00310 -0.02290 1.78095 D6 -1.76384 0.00036 -0.00068 0.00102 0.00005 -1.76379 D7 1.73993 -0.00003 0.01842 -0.00953 0.00881 1.74874 D8 -1.77931 0.00058 0.00736 0.00622 0.01329 -1.76603 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.035081 0.001800 NO RMS Displacement 0.016543 0.001200 NO Predicted change in Energy=-6.998723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.578396 0.321996 -0.248221 2 16 0 -1.800591 1.470471 -2.048063 3 16 0 0.207976 2.332868 -1.425850 4 16 0 1.786559 0.950467 -2.311235 5 16 0 2.478679 -0.375283 -0.599462 6 16 0 1.436331 -2.375071 -0.901132 7 16 0 -0.312856 -2.397551 0.552260 8 16 0 -2.153404 -1.872656 -0.676315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.272313 0.000000 3 S 3.632394 2.272712 0.000000 4 S 4.868658 3.634186 2.277468 0.000000 5 S 5.116989 4.880308 3.629476 2.273062 0.000000 6 S 4.880420 5.155707 4.893759 3.629085 2.275225 7 S 3.628964 4.892507 5.153742 4.880202 3.634378 8 S 2.276045 3.630794 4.881019 5.115300 4.868699 6 7 8 6 S 0.000000 7 S 2.274315 0.000000 8 S 3.631688 2.274319 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 1.013494 2.349123 0.578929 2 16 0 2.395710 0.951876 -0.561504 3 16 0 2.365899 -1.022090 0.564455 4 16 0 0.940789 -2.378296 -0.582989 5 16 0 -1.011917 -2.349950 0.580175 6 16 0 -2.395885 -0.951261 -0.562167 7 16 0 -2.364582 1.023296 0.565951 8 16 0 -0.943508 2.377302 -0.582850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5474654 0.5428856 0.2996787 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1102.5062012305 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= 104 RedAO= T EigKep= 3.58D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998569 0.000046 -0.000033 -0.053478 Ang= 6.13 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.83484957 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0033 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 -0.000158263 -0.000289473 0.000177458 2 16 0.000050347 0.000032503 -0.000313408 3 16 0.000386209 -0.000327344 -0.000089157 4 16 -0.000285074 0.000430770 0.000141496 5 16 0.000036979 -0.000241142 0.000000955 6 16 -0.000075540 0.000136702 0.000110508 7 16 0.000052467 0.000095409 -0.000215481 8 16 -0.000007126 0.000162576 0.000187628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430770 RMS 0.000205077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458151 RMS 0.000175932 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 3 4 5 6 7 DE= 4.22D-05 DEPred=-7.00D-05 R=-6.03D-01 Trust test=-6.03D-01 RLast= 4.71D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00666 0.01750 0.07028 0.07161 0.07401 Eigenvalues --- 0.12793 0.13281 0.13314 0.24856 0.25014 Eigenvalues --- 0.26501 0.28016 0.28318 0.28425 0.28558 Eigenvalues --- 0.28573 0.30711 0.32777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.11298140D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22926 -0.22926 Iteration 1 RMS(Cart)= 0.01507702 RMS(Int)= 0.00010500 Iteration 2 RMS(Cart)= 0.00010148 RMS(Int)= 0.00003967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29405 0.00028 -0.00140 0.00171 0.00031 4.29436 R2 4.30110 -0.00023 -0.00126 -0.00043 -0.00169 4.29941 R3 4.29480 0.00015 -0.00137 0.00114 -0.00023 4.29457 R4 4.30379 -0.00046 -0.00130 -0.00144 -0.00274 4.30105 R5 4.29547 0.00007 -0.00113 0.00081 -0.00033 4.29514 R6 4.29955 -0.00015 -0.00123 -0.00003 -0.00125 4.29830 R7 4.29783 -0.00011 -0.00118 0.00010 -0.00108 4.29675 R8 4.29784 -0.00009 -0.00118 0.00011 -0.00106 4.29678 A1 1.84882 -0.00010 0.00113 -0.00119 -0.00010 1.84871 A2 1.85193 -0.00010 0.00167 -0.00305 -0.00143 1.85051 A3 1.85023 0.00009 0.00129 -0.00150 -0.00026 1.84997 A4 1.84659 0.00007 0.00108 0.00001 0.00104 1.84763 A5 1.84761 0.00001 0.00149 -0.00073 0.00071 1.84832 A6 1.85075 -0.00005 0.00157 -0.00217 -0.00064 1.85011 A7 1.84931 0.00014 0.00162 -0.00093 0.00064 1.84995 A8 1.84632 0.00008 0.00139 -0.00034 0.00102 1.84733 D1 -1.76271 0.00000 -0.00021 0.00624 0.00611 -1.75660 D2 1.78074 -0.00027 -0.00551 -0.01100 -0.01651 1.76423 D3 1.74699 0.00029 0.00273 0.01437 0.01709 1.76409 D4 -1.76539 0.00002 0.00300 -0.01002 -0.00693 -1.77233 D5 1.78095 -0.00027 -0.00525 -0.01142 -0.01668 1.76428 D6 -1.76379 0.00004 0.00001 0.00736 0.00744 -1.75635 D7 1.74874 0.00019 0.00202 0.01369 0.01571 1.76445 D8 -1.76603 0.00002 0.00305 -0.00954 -0.00642 -1.77245 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.033029 0.001800 NO RMS Displacement 0.015075 0.001200 NO Predicted change in Energy=-9.745746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.593539 0.320991 -0.256482 2 16 0 -1.797059 1.463749 -2.051996 3 16 0 0.206973 2.322342 -1.410646 4 16 0 1.790744 0.956093 -2.308031 5 16 0 2.491626 -0.381874 -0.609609 6 16 0 1.432199 -2.372601 -0.906690 7 16 0 -0.309483 -2.380073 0.554950 8 16 0 -2.157164 -1.873385 -0.669515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.272476 0.000000 3 S 3.630477 2.272587 0.000000 4 S 4.882022 3.632575 2.276020 0.000000 5 S 5.145641 4.886678 3.629612 2.272890 0.000000 6 S 4.887205 5.143677 4.878282 3.629396 2.274562 7 S 3.629198 4.876886 5.122792 4.872127 3.632521 8 S 2.275150 3.630068 4.872632 5.126077 4.882565 6 7 8 6 S 0.000000 7 S 2.273742 0.000000 8 S 3.631666 2.273758 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 2.489727 0.647986 0.569277 2 16 0 2.218103 -1.301121 -0.567099 3 16 0 0.645237 -2.479025 0.574517 4 16 0 -1.299105 -2.209271 -0.577452 5 16 0 -2.489617 -0.649611 0.569793 6 16 0 -2.218384 1.301759 -0.566965 7 16 0 -0.643739 2.478953 0.575231 8 16 0 1.297777 2.210330 -0.577302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5468365 0.5439351 0.2997854 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1102.7315411060 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= 104 RedAO= T EigKep= 3.58D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.898569 0.000004 0.000023 0.438833 Ang= 52.06 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3169.83499286 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0033 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 -0.000032592 -0.000131448 0.000109120 2 16 -0.000152485 0.000006083 -0.000300464 3 16 0.000464774 0.000093270 -0.000035617 4 16 -0.000162534 0.000269271 -0.000011484 5 16 -0.000045630 -0.000235119 0.000102630 6 16 0.000091696 0.000046248 -0.000066892 7 16 -0.000098000 -0.000131687 0.000157932 8 16 -0.000065228 0.000083382 0.000044776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464774 RMS 0.000160321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316925 RMS 0.000155247 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 3 4 5 6 7 8 DE= -1.43D-04 DEPred=-9.75D-06 R= 1.47D+01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 7.1352D-01 1.0782D-01 Trust test= 1.47D+01 RLast= 3.59D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00790 0.01678 0.06854 0.07078 0.07334 Eigenvalues --- 0.13178 0.13204 0.13485 0.24115 0.25012 Eigenvalues --- 0.26811 0.27449 0.28352 0.28448 0.28553 Eigenvalues --- 0.28631 0.30025 0.32836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.71374316D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64727 0.52111 -0.16838 Iteration 1 RMS(Cart)= 0.00947572 RMS(Int)= 0.00003903 Iteration 2 RMS(Cart)= 0.00003665 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29436 0.00028 -0.00114 0.00190 0.00076 4.29511 R2 4.29941 -0.00001 -0.00033 -0.00009 -0.00042 4.29899 R3 4.29457 0.00032 -0.00092 0.00160 0.00068 4.29525 R4 4.30105 -0.00023 0.00001 -0.00129 -0.00127 4.29978 R5 4.29514 0.00022 -0.00071 0.00118 0.00047 4.29561 R6 4.29830 -0.00003 -0.00046 0.00007 -0.00039 4.29791 R7 4.29675 0.00013 -0.00048 0.00054 0.00006 4.29681 R8 4.29678 0.00004 -0.00049 0.00033 -0.00016 4.29662 A1 1.84871 0.00018 0.00087 -0.00043 0.00042 1.84914 A2 1.85051 -0.00003 0.00173 -0.00213 -0.00042 1.85009 A3 1.84997 -0.00019 0.00104 -0.00143 -0.00041 1.84957 A4 1.84763 0.00012 0.00042 0.00000 0.00040 1.84804 A5 1.84832 0.00022 0.00084 -0.00017 0.00066 1.84898 A6 1.85011 0.00000 0.00138 -0.00154 -0.00017 1.84994 A7 1.84995 -0.00019 0.00096 -0.00126 -0.00032 1.84964 A8 1.84733 0.00015 0.00066 0.00013 0.00078 1.84811 D1 -1.75660 -0.00008 -0.00231 -0.00849 -0.01079 -1.76740 D2 1.76423 0.00000 0.00178 -0.00313 -0.00138 1.76286 D3 1.76409 -0.00004 -0.00403 0.00548 0.00143 1.76552 D4 -1.77233 0.00018 0.00465 0.00638 0.01104 -1.76129 D5 1.76428 0.00001 0.00203 -0.00329 -0.00129 1.76299 D6 -1.75635 -0.00011 -0.00262 -0.00832 -0.01093 -1.76728 D7 1.76445 -0.00007 -0.00406 0.00501 0.00092 1.76538 D8 -1.77245 0.00018 0.00450 0.00679 0.01130 -1.76115 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.015142 0.001800 NO RMS Displacement 0.009476 0.001200 NO Predicted change in Energy=-4.519814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.586791 0.321687 -0.253641 2 16 0 -1.792559 1.456197 -2.055876 3 16 0 0.207256 2.327037 -1.416602 4 16 0 1.796922 0.963153 -2.305409 5 16 0 2.485404 -0.380008 -0.605681 6 16 0 1.426499 -2.369163 -0.913374 7 16 0 -0.310253 -2.387929 0.554067 8 16 0 -2.162180 -1.875732 -0.661502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.272877 0.000000 3 S 3.630511 2.272948 0.000000 4 S 4.882435 3.631767 2.275346 0.000000 5 S 5.132590 4.876031 3.629828 2.273139 0.000000 6 S 4.876723 5.128453 4.877919 3.630331 2.274355 7 S 3.630019 4.877124 5.136367 4.883291 3.632143 8 S 2.274927 3.630791 4.883408 5.141613 4.882658 6 7 8 6 S 0.000000 7 S 2.273773 0.000000 8 S 3.631190 2.273673 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 1.661606 -1.955730 0.572961 2 16 0 -0.207420 -2.555584 -0.572850 3 16 0 -1.957083 -1.662995 0.570941 4 16 0 -2.562214 0.209317 -0.571627 5 16 0 -1.662650 1.954871 0.573357 6 16 0 0.207654 2.556044 -0.572613 7 16 0 1.957682 1.662194 0.571276 8 16 0 2.562425 -0.208117 -0.571446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5461001 0.5446174 0.2997619 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1102.7127496545 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= 104 RedAO= T EigKep= 3.58D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.846972 0.000026 -0.000002 0.531638 Ang= 64.23 deg. Keep R1 ints in memory in canonical form, NReq=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3169.83498501 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0033 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 -0.000144843 -0.000113218 0.000115007 2 16 -0.000171086 0.000098121 -0.000263671 3 16 0.000345320 0.000037247 -0.000048141 4 16 -0.000167634 0.000182057 0.000030870 5 16 0.000111802 -0.000155669 0.000082362 6 16 0.000118133 -0.000083426 -0.000039604 7 16 -0.000088139 -0.000070761 0.000087299 8 16 -0.000003554 0.000105648 0.000035879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345320 RMS 0.000135316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274026 RMS 0.000135254 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 3 4 5 6 7 8 9 DE= 7.85D-06 DEPred=-4.52D-06 R=-1.74D+00 Trust test=-1.74D+00 RLast= 2.23D-02 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.01370 0.01792 0.06602 0.06975 0.07319 Eigenvalues --- 0.13147 0.13292 0.14028 0.20532 0.25179 Eigenvalues --- 0.26419 0.27161 0.28329 0.28425 0.28552 Eigenvalues --- 0.28612 0.29962 0.32847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.00262361D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72646 0.21833 0.08127 -0.02606 Iteration 1 RMS(Cart)= 0.00223341 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29511 0.00024 -0.00038 0.00141 0.00102 4.29614 R2 4.29899 0.00002 0.00007 -0.00002 0.00005 4.29904 R3 4.29525 0.00027 -0.00033 0.00137 0.00104 4.29629 R4 4.29978 -0.00011 0.00035 -0.00091 -0.00056 4.29922 R5 4.29561 0.00021 -0.00024 0.00111 0.00087 4.29648 R6 4.29791 0.00003 0.00004 0.00009 0.00013 4.29804 R7 4.29681 0.00015 -0.00009 0.00064 0.00055 4.29736 R8 4.29662 0.00009 -0.00003 0.00036 0.00033 4.29695 A1 1.84914 0.00003 0.00002 0.00030 0.00032 1.84946 A2 1.85009 -0.00008 0.00038 -0.00047 -0.00009 1.85000 A3 1.84957 0.00000 0.00027 -0.00016 0.00011 1.84967 A4 1.84804 0.00027 -0.00005 0.00114 0.00109 1.84913 A5 1.84898 0.00005 -0.00005 0.00064 0.00059 1.84957 A6 1.84994 -0.00007 0.00026 -0.00017 0.00009 1.85003 A7 1.84964 0.00001 0.00023 0.00003 0.00026 1.84990 A8 1.84811 0.00027 -0.00011 0.00123 0.00112 1.84923 D1 -1.76740 0.00014 0.00259 0.00022 0.00281 -1.76458 D2 1.76286 -0.00002 0.00066 -0.00098 -0.00031 1.76255 D3 1.76552 -0.00010 -0.00103 0.00062 -0.00040 1.76511 D4 -1.76129 0.00001 -0.00229 0.00037 -0.00192 -1.76322 D5 1.76299 -0.00002 0.00068 -0.00105 -0.00037 1.76262 D6 -1.76728 0.00013 0.00258 0.00044 0.00302 -1.76425 D7 1.76538 -0.00009 -0.00089 0.00017 -0.00072 1.76466 D8 -1.76115 0.00000 -0.00239 0.00049 -0.00190 -1.76305 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.004324 0.001800 NO RMS Displacement 0.002234 0.001200 NO Predicted change in Energy=-1.243992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.589080 0.321826 -0.254760 2 16 0 -1.793942 1.458306 -2.056037 3 16 0 0.207096 2.326851 -1.415509 4 16 0 1.795561 0.962666 -2.305245 5 16 0 2.487288 -0.381345 -0.606892 6 16 0 1.428141 -2.370838 -0.912055 7 16 0 -0.309678 -2.387169 0.554601 8 16 0 -2.161089 -1.875056 -0.662121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.273418 0.000000 3 S 3.631262 2.273499 0.000000 4 S 4.882646 3.632120 2.275050 0.000000 5 S 5.136921 4.879884 3.631455 2.273600 0.000000 6 S 4.880628 5.133503 4.879826 3.631560 2.274423 7 S 3.631720 4.879154 5.135210 4.881818 3.632550 8 S 2.274952 3.631680 4.881795 5.138833 4.882789 6 7 8 6 S 0.000000 7 S 2.274062 0.000000 8 S 3.631919 2.273850 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 2.122778 -1.445995 0.571754 2 16 0 0.478700 -2.521443 -0.572295 3 16 0 -1.444924 -2.122433 0.571935 4 16 0 -2.524432 -0.478531 -0.571787 5 16 0 -2.123349 1.445088 0.571925 6 16 0 -0.478687 2.521995 -0.571910 7 16 0 1.445568 2.122026 0.572042 8 16 0 2.524347 0.479295 -0.571665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5454332 0.5448334 0.2996033 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1102.5071655005 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= 104 RedAO= T EigKep= 3.58D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990991 0.000016 -0.000004 -0.133929 Ang= 15.39 deg. Keep R1 ints in memory in canonical form, NReq=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3169.83504301 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0033 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 -0.000105340 -0.000241607 0.000151409 2 16 0.000022160 0.000071959 -0.000203619 3 16 0.000074395 0.000089348 -0.000010570 4 16 -0.000065560 -0.000021413 0.000030498 5 16 0.000098917 0.000053037 0.000018433 6 16 -0.000069136 -0.000065000 -0.000025733 7 16 0.000113633 -0.000089224 0.000097718 8 16 -0.000069069 0.000202900 -0.000058136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241607 RMS 0.000104320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229815 RMS 0.000093578 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -5.80D-05 DEPred=-1.24D-06 R= 4.66D+01 TightC=F SS= 1.41D+00 RLast= 5.65D-03 DXNew= 3.5676D-01 1.6941D-02 Trust test= 4.66D+01 RLast= 5.65D-03 DXMaxT set to 2.12D-01 ITU= 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.01470 0.01750 0.06749 0.07006 0.07297 Eigenvalues --- 0.09236 0.13156 0.13280 0.13717 0.26239 Eigenvalues --- 0.26482 0.26975 0.28406 0.28548 0.28570 Eigenvalues --- 0.29729 0.31872 0.40958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.02055476D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58564 -0.55110 -0.06562 -0.00515 0.03622 Iteration 1 RMS(Cart)= 0.00168165 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29614 0.00023 0.00084 0.00142 0.00226 4.29839 R2 4.29904 -0.00012 0.00026 -0.00091 -0.00064 4.29840 R3 4.29629 0.00008 0.00086 0.00054 0.00140 4.29769 R4 4.29922 0.00000 -0.00008 -0.00044 -0.00053 4.29870 R5 4.29648 0.00003 0.00071 0.00025 0.00096 4.29745 R6 4.29804 0.00009 0.00029 0.00037 0.00066 4.29870 R7 4.29736 -0.00001 0.00054 -0.00016 0.00038 4.29774 R8 4.29695 0.00014 0.00041 0.00070 0.00111 4.29806 A1 1.84946 -0.00007 0.00003 -0.00034 -0.00031 1.84915 A2 1.85000 0.00003 -0.00029 0.00025 -0.00003 1.84997 A3 1.84967 -0.00011 -0.00015 -0.00064 -0.00078 1.84890 A4 1.84913 0.00018 0.00045 0.00122 0.00168 1.85081 A5 1.84957 -0.00007 0.00011 -0.00025 -0.00013 1.84944 A6 1.85003 0.00004 -0.00018 0.00035 0.00018 1.85020 A7 1.84990 -0.00012 -0.00013 -0.00063 -0.00076 1.84914 A8 1.84923 0.00017 0.00043 0.00120 0.00164 1.85088 D1 -1.76458 0.00002 0.00112 0.00003 0.00114 -1.76344 D2 1.76255 0.00002 0.00115 -0.00052 0.00063 1.76318 D3 1.76511 -0.00006 -0.00115 0.00016 -0.00099 1.76412 D4 -1.76322 -0.00001 -0.00100 0.00024 -0.00078 -1.76399 D5 1.76262 0.00001 0.00108 -0.00059 0.00050 1.76312 D6 -1.76425 0.00001 0.00116 0.00002 0.00117 -1.76309 D7 1.76466 -0.00003 -0.00119 0.00016 -0.00103 1.76363 D8 -1.76305 -0.00002 -0.00100 0.00020 -0.00081 -1.76386 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002940 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-9.480199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.590279 0.321982 -0.255023 2 16 0 -1.794666 1.459598 -2.056881 3 16 0 0.206972 2.328248 -1.415740 4 16 0 1.794005 0.962287 -2.304596 5 16 0 2.488279 -0.382322 -0.607072 6 16 0 1.428766 -2.372112 -0.911649 7 16 0 -0.308997 -2.388393 0.555387 8 16 0 -2.159781 -1.874047 -0.662443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.274612 0.000000 3 S 3.632765 2.274240 0.000000 4 S 4.881873 3.631424 2.274772 0.000000 5 S 5.139235 4.882441 3.633937 2.274110 0.000000 6 S 4.882829 5.136543 4.882650 3.632068 2.274774 7 S 3.634164 4.882437 5.137925 4.881514 3.633234 8 S 2.274613 3.631936 4.881420 5.135551 4.881882 6 7 8 6 S 0.000000 7 S 2.274265 0.000000 8 S 3.631507 2.274437 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 2.005008 1.607177 0.571537 2 16 0 2.552713 -0.280962 -0.572495 3 16 0 1.607546 -2.003779 0.572377 4 16 0 -0.280627 -2.552399 -0.571479 5 16 0 -2.004714 -1.607456 0.571405 6 16 0 -2.552994 0.281021 -0.572118 7 16 0 -1.607427 2.003992 0.572239 8 16 0 0.280494 2.552406 -0.571467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5450288 0.5447838 0.2994637 Standard basis: 3-21G (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 216 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1102.2868795399 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= 104 RedAO= T EigKep= 3.58D-02 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803966 0.000028 0.000022 -0.594675 Ang= 72.98 deg. Keep R1 ints in memory in canonical form, NReq=15887962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3169.83501310 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0033 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 0.000050836 0.000048124 -0.000088554 2 16 -0.000060208 -0.000050000 0.000080637 3 16 0.000140213 -0.000061286 -0.000039321 4 16 -0.000064685 0.000083836 -0.000009583 5 16 -0.000044566 -0.000140300 0.000044053 6 16 0.000068895 0.000097899 -0.000009166 7 16 -0.000115431 0.000029575 -0.000006963 8 16 0.000024946 -0.000007846 0.000028897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140300 RMS 0.000069351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111585 RMS 0.000050646 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= 2.99D-05 DEPred=-9.48D-07 R=-3.16D+01 Trust test=-3.16D+01 RLast= 4.89D-03 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.01641 0.01774 0.06081 0.07068 0.07302 Eigenvalues --- 0.09713 0.13188 0.13267 0.14007 0.26224 Eigenvalues --- 0.26451 0.28118 0.28436 0.28548 0.29367 Eigenvalues --- 0.29898 0.31921 0.41029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.14317724D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76753 0.35455 -0.07937 -0.05708 0.01437 Iteration 1 RMS(Cart)= 0.00046856 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29839 -0.00010 -0.00037 0.00000 -0.00037 4.29802 R2 4.29840 -0.00002 0.00016 -0.00032 -0.00016 4.29824 R3 4.29769 0.00005 -0.00017 0.00011 -0.00005 4.29764 R4 4.29870 -0.00011 0.00004 -0.00042 -0.00039 4.29831 R5 4.29745 0.00005 -0.00009 0.00009 0.00000 4.29744 R6 4.29870 -0.00011 -0.00014 -0.00027 -0.00040 4.29830 R7 4.29774 0.00005 0.00000 -0.00001 -0.00001 4.29773 R8 4.29806 -0.00007 -0.00021 -0.00010 -0.00031 4.29775 A1 1.84915 0.00001 0.00013 -0.00008 0.00006 1.84920 A2 1.84997 0.00004 0.00000 0.00015 0.00015 1.85012 A3 1.84890 0.00003 0.00018 -0.00003 0.00015 1.84904 A4 1.85081 -0.00007 -0.00025 0.00007 -0.00019 1.85062 A5 1.84944 -0.00001 0.00012 -0.00020 -0.00008 1.84936 A6 1.85020 0.00003 -0.00003 0.00010 0.00007 1.85027 A7 1.84914 0.00002 0.00019 -0.00013 0.00006 1.84920 A8 1.85088 -0.00007 -0.00023 0.00000 -0.00023 1.85065 D1 -1.76344 0.00000 -0.00047 0.00015 -0.00032 -1.76377 D2 1.76318 0.00001 -0.00001 0.00022 0.00021 1.76339 D3 1.76412 0.00000 0.00000 -0.00028 -0.00029 1.76384 D4 -1.76399 0.00002 0.00052 -0.00008 0.00044 -1.76355 D5 1.76312 0.00001 0.00002 0.00022 0.00024 1.76336 D6 -1.76309 -0.00001 -0.00048 0.00002 -0.00046 -1.76354 D7 1.76363 0.00002 -0.00003 -0.00004 -0.00008 1.76355 D8 -1.76386 0.00002 0.00053 -0.00012 0.00041 -1.76344 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.136371D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2746 -DE/DX = -0.0001 ! ! R2 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R3 R(2,3) 2.2742 -DE/DX = 0.0 ! ! R4 R(3,4) 2.2748 -DE/DX = -0.0001 ! ! R5 R(4,5) 2.2741 -DE/DX = 0.0001 ! ! R6 R(5,6) 2.2748 -DE/DX = -0.0001 ! ! R7 R(6,7) 2.2743 -DE/DX = 0.0 ! ! R8 R(7,8) 2.2744 -DE/DX = -0.0001 ! ! A1 A(2,1,8) 105.9482 -DE/DX = 0.0 ! ! A2 A(1,2,3) 105.9954 -DE/DX = 0.0 ! ! A3 A(2,3,4) 105.9339 -DE/DX = 0.0 ! ! A4 A(3,4,5) 106.0435 -DE/DX = -0.0001 ! ! A5 A(4,5,6) 105.9651 -DE/DX = 0.0 ! ! A6 A(5,6,7) 106.0088 -DE/DX = 0.0 ! ! A7 A(6,7,8) 105.9478 -DE/DX = 0.0 ! ! A8 A(1,8,7) 106.0473 -DE/DX = -0.0001 ! ! D1 D(8,1,2,3) -101.0378 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 101.0228 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 101.0768 -DE/DX = 0.0 ! ! D4 D(2,3,4,5) -101.0694 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) 101.0191 -DE/DX = 0.0 ! ! D6 D(4,5,6,7) -101.0174 -DE/DX = 0.0 ! ! D7 D(5,6,7,8) 101.0483 -DE/DX = 0.0 ! ! D8 D(6,7,8,1) -101.0616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.590279 0.321982 -0.255023 2 16 0 -1.794666 1.459598 -2.056881 3 16 0 0.206972 2.328248 -1.415740 4 16 0 1.794005 0.962287 -2.304596 5 16 0 2.488279 -0.382322 -0.607072 6 16 0 1.428766 -2.372112 -0.911649 7 16 0 -0.308997 -2.388393 0.555387 8 16 0 -2.159781 -1.874047 -0.662443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.274612 0.000000 3 S 3.632765 2.274240 0.000000 4 S 4.881873 3.631424 2.274772 0.000000 5 S 5.139235 4.882441 3.633937 2.274110 0.000000 6 S 4.882829 5.136543 4.882650 3.632068 2.274774 7 S 3.634164 4.882437 5.137925 4.881514 3.633234 8 S 2.274613 3.631936 4.881420 5.135551 4.881882 6 7 8 6 S 0.000000 7 S 2.274265 0.000000 8 S 3.631507 2.274437 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 2.005008 1.607177 0.571537 2 16 0 2.552713 -0.280962 -0.572495 3 16 0 1.607546 -2.003779 0.572377 4 16 0 -0.280627 -2.552399 -0.571479 5 16 0 -2.004714 -1.607456 0.571405 6 16 0 -2.552994 0.281021 -0.572118 7 16 0 -1.607427 2.003992 0.572239 8 16 0 0.280494 2.552406 -0.571467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5450288 0.5447838 0.2994637 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.32633 -88.32631 -88.32617 -88.32617 -88.32615 Alpha occ. eigenvalues -- -88.32614 -88.32602 -88.32595 -7.96411 -7.96409 Alpha occ. eigenvalues -- -7.96383 -7.96382 -7.96312 -7.96310 -7.96309 Alpha occ. eigenvalues -- -7.96241 -5.93475 -5.93439 -5.93438 -5.93400 Alpha occ. eigenvalues -- -5.93400 -5.93397 -5.93395 -5.93395 -5.93067 Alpha occ. eigenvalues -- -5.93067 -5.93066 -5.93064 -5.93057 -5.93046 Alpha occ. eigenvalues -- -5.93045 -5.93025 -5.92048 -5.92045 -5.92021 Alpha occ. eigenvalues -- -5.92020 -5.92015 -5.92014 -5.91995 -5.91991 Alpha occ. eigenvalues -- -0.85262 -0.82711 -0.82707 -0.75909 -0.75899 Alpha occ. eigenvalues -- -0.67020 -0.67019 -0.62035 -0.44655 -0.43881 Alpha occ. eigenvalues -- -0.43877 -0.40067 -0.39297 -0.39286 -0.37684 Alpha occ. eigenvalues -- -0.37681 -0.34096 -0.31054 -0.31050 -0.29705 Alpha occ. eigenvalues -- -0.29698 -0.29009 -0.28567 -0.28564 Alpha virt. eigenvalues -- -0.15044 -0.15039 -0.14512 -0.11129 -0.11114 Alpha virt. eigenvalues -- -0.09974 -0.09767 -0.09763 0.32459 0.37884 Alpha virt. eigenvalues -- 0.37888 0.38241 0.40964 0.42530 0.42537 Alpha virt. eigenvalues -- 0.42737 0.44399 0.44404 0.46057 0.46063 Alpha virt. eigenvalues -- 0.48006 0.48011 0.49764 0.49774 0.52531 Alpha virt. eigenvalues -- 0.52540 0.54201 0.55217 0.57289 0.57291 Alpha virt. eigenvalues -- 0.57789 0.59765 0.59780 0.61154 0.61157 Alpha virt. eigenvalues -- 0.63718 0.72133 0.72157 0.74317 0.74335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.920398 0.076082 -0.037212 0.000611 0.000626 0.000611 2 S 0.076082 15.920599 0.076009 -0.037307 0.000613 0.000630 3 S -0.037212 0.076009 15.920472 0.076022 -0.037111 0.000609 4 S 0.000611 -0.037307 0.076022 15.920735 0.075942 -0.037271 5 S 0.000626 0.000613 -0.037111 0.075942 15.920458 0.076039 6 S 0.000611 0.000630 0.000609 -0.037271 0.076039 15.920719 7 S -0.037089 0.000610 0.000628 0.000612 -0.037163 0.075976 8 S 0.075999 -0.037273 0.000612 0.000633 0.000610 -0.037314 7 8 1 S -0.037089 0.075999 2 S 0.000610 -0.037273 3 S 0.000628 0.000612 4 S 0.000612 0.000633 5 S -0.037163 0.000610 6 S 0.075976 -0.037314 7 S 15.920439 0.075998 8 S 0.075998 15.920721 Mulliken charges: 1 1 S -0.000026 2 S 0.000037 3 S -0.000028 4 S 0.000025 5 S -0.000014 6 S 0.000001 7 S -0.000009 8 S 0.000014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.000026 2 S 0.000037 3 S -0.000028 4 S 0.000025 5 S -0.000014 6 S 0.000001 7 S -0.000009 8 S 0.000014 Electronic spatial extent (au): = 3407.7916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= 0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.6876 YY= -108.6937 ZZ= -108.6203 XY= -0.0015 XZ= 0.0005 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0204 YY= -0.0265 ZZ= 0.0469 XY= -0.0015 XZ= 0.0005 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0033 YYY= -0.0002 ZZZ= -0.0182 XYY= -0.0054 XXY= 0.0005 XXZ= 0.0162 XZZ= 0.0034 YZZ= -0.0004 YYZ= 0.0204 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2283.2075 YYYY= -2282.2516 ZZZZ= -348.4808 XXXY= 0.0011 XXXZ= 0.0139 YYYX= -0.0100 YYYZ= -0.0001 ZZZX= -0.0035 ZZZY= 0.0004 XXYY= -760.8737 XXZZ= -417.7172 YYZZ= -417.5435 XXYZ= 0.0010 YYXZ= 0.0032 ZZXY= -0.0006 N-N= 1.102286879540D+03 E-N=-9.737762643457D+03 KE= 3.159391527913D+03 1\1\GINC-CX1-13-18-1\FOpt\RB3LYP\3-21G\S8\SCAN-USER-1\18-Nov-2013\0\\# opt b3lyp/3-21g geom=connectivity\\S8 First Optimisation\\0,1\S,-2.59 02790494,0.3219823295,-0.2550230326\S,-1.7946660653,1.4595982245,-2.05 68808017\S,0.2069716091,2.3282482094,-1.415740289\S,1.794004776,0.9622 872709,-2.3045960922\S,2.4882789956,-0.3823219475,-0.6070724309\S,1.42 87659708,-2.3721117694,-0.9116490638\S,-0.3089973316,-2.3883934569,0.5 553868233\S,-2.1597814152,-1.8740474906,-0.662443323\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-3169.8350131\RMSD=1.838e-09\RMSF=6.935e-05\Dipo le=0.0000625,0.0004499,0.0008146\Quadrupole=-0.0179174,-0.0089185,0.02 68358,0.0000778,0.0061924,0.0179038\PG=C01 [X(S8)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 2 minutes 41.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:53:32 2013.