Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83614/Gau-14612.inp" -scrdir="/home/scan-user-1/run/83614/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14613. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771136.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ S6(NH)2 Adj 6311G Optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.00245 -2.3605 0.37795 S -1.71149 -1.52865 -0.51778 S -2.26035 0.18654 0.59625 S 1.50869 1.92327 -0.36666 S 2.25996 0.19123 0.59625 S 1.71468 -1.52511 -0.51776 N -0.00242 2.33241 0.28219 H -0.00286 2.76219 1.19896 N -1.51269 1.92015 -0.36664 H -1.98112 2.42017 -1.09503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1052 estimate D2E/DX2 ! ! R2 R(1,6) 2.1052 estimate D2E/DX2 ! ! R3 R(2,3) 2.1176 estimate D2E/DX2 ! ! R4 R(3,9) 2.1193 estimate D2E/DX2 ! ! R5 R(4,5) 2.1193 estimate D2E/DX2 ! ! R6 R(4,7) 1.6947 estimate D2E/DX2 ! ! R7 R(5,6) 2.1176 estimate D2E/DX2 ! ! R8 R(7,8) 1.0125 estimate D2E/DX2 ! ! R9 R(7,9) 1.6947 estimate D2E/DX2 ! ! R10 R(9,10) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.9255 estimate D2E/DX2 ! ! A2 A(1,2,3) 107.8926 estimate D2E/DX2 ! ! A3 A(2,3,9) 109.3963 estimate D2E/DX2 ! ! A4 A(5,4,7) 109.8432 estimate D2E/DX2 ! ! A5 A(4,5,6) 109.3963 estimate D2E/DX2 ! ! A6 A(1,6,5) 107.8926 estimate D2E/DX2 ! ! A7 A(4,7,8) 116.7141 estimate D2E/DX2 ! ! A8 A(4,7,9) 126.111 estimate D2E/DX2 ! ! A9 A(8,7,9) 116.7141 estimate D2E/DX2 ! ! A10 A(3,9,7) 109.843 estimate D2E/DX2 ! ! A11 A(3,9,10) 125.0785 estimate D2E/DX2 ! ! A12 A(7,9,10) 125.0785 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -90.8644 estimate D2E/DX2 ! ! D2 D(2,1,6,5) 90.8634 estimate D2E/DX2 ! ! D3 D(1,2,3,9) 98.1523 estimate D2E/DX2 ! ! D4 D(2,3,9,7) -93.5374 estimate D2E/DX2 ! ! D5 D(2,3,9,10) 86.4626 estimate D2E/DX2 ! ! D6 D(7,4,5,6) 93.5386 estimate D2E/DX2 ! ! D7 D(5,4,7,8) 75.0382 estimate D2E/DX2 ! ! D8 D(5,4,7,9) -96.8777 estimate D2E/DX2 ! ! D9 D(4,5,6,1) -98.1512 estimate D2E/DX2 ! ! D10 D(4,7,9,3) 96.8766 estimate D2E/DX2 ! ! D11 D(4,7,9,10) -83.1234 estimate D2E/DX2 ! ! D12 D(8,7,9,3) -75.0393 estimate D2E/DX2 ! ! D13 D(8,7,9,10) 104.9607 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 45 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002448 -2.360497 0.377945 2 16 0 -1.711492 -1.528645 -0.517777 3 16 0 -2.260351 0.186540 0.596249 4 16 0 1.508688 1.923267 -0.366655 5 16 0 2.259959 0.191227 0.596249 6 16 0 1.714675 -1.525107 -0.517762 7 7 0 -0.002421 2.332409 0.282185 8 1 0 -0.002860 2.762187 1.198959 9 7 0 -1.512689 1.920149 -0.366640 10 1 0 -1.981122 2.420175 -1.095025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105204 0.000000 3 S 3.413988 2.117583 0.000000 4 S 4.601502 4.723144 4.260171 0.000000 5 S 3.413987 4.468941 4.520312 2.119329 0.000000 6 S 2.105205 3.426169 4.468958 3.457824 2.117583 7 N 4.693885 4.297511 3.130757 1.694651 3.130760 8 H 5.188062 4.927255 3.477568 2.332319 3.477563 9 N 4.601519 3.457824 2.119329 3.021379 4.260188 10 H 5.381358 3.999887 2.815582 3.599474 5.080884 6 7 8 9 10 6 S 0.000000 7 N 4.297530 0.000000 8 H 4.927266 1.012514 0.000000 9 N 4.723188 1.694651 2.332319 0.000000 10 H 5.436671 2.412399 3.048418 1.000000 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 -1.423212 -1.709571 0.391917 2 16 0 -2.289867 -0.031044 -0.537245 3 16 0 -1.694696 1.690247 0.543075 4 16 0 2.359962 0.786758 -0.401656 5 16 0 1.915924 -1.028892 0.597243 6 16 0 0.446792 -2.092025 -0.496173 7 7 0 1.400320 2.036297 0.222507 8 1 0 1.658788 2.397619 1.132356 9 7 0 -0.053369 2.604244 -0.437847 10 1 0 -0.125888 3.271035 -1.179554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8397715 0.7112969 0.4196878 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 928.0721358393 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 1.67D-02 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.89080226 A.U. after 19 cycles NFock= 19 Conv=0.75D-09 -V/T= 2.0017 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92735 -88.92338 -88.91983 -88.91301 -88.91128 Alpha occ. eigenvalues -- -88.90063 -14.39526 -14.37510 -8.00601 -8.00426 Alpha occ. eigenvalues -- -8.00267 -7.99662 -7.99456 -7.98471 -5.97101 Alpha occ. eigenvalues -- -5.96917 -5.96793 -5.96677 -5.96507 -5.96298 Alpha occ. eigenvalues -- -5.96109 -5.95888 -5.95817 -5.95718 -5.95710 Alpha occ. eigenvalues -- -5.95637 -5.95530 -5.94953 -5.94910 -5.94750 Alpha occ. eigenvalues -- -5.94490 -5.93804 -0.93088 -0.85857 -0.83769 Alpha occ. eigenvalues -- -0.79449 -0.76653 -0.69919 -0.65256 -0.60444 Alpha occ. eigenvalues -- -0.51273 -0.48779 -0.45602 -0.43177 -0.40536 Alpha occ. eigenvalues -- -0.39888 -0.38653 -0.37272 -0.33843 -0.30419 Alpha occ. eigenvalues -- -0.29110 -0.28296 -0.27480 -0.27188 -0.26472 Alpha occ. eigenvalues -- -0.25914 Alpha virt. eigenvalues -- -0.12895 -0.08990 -0.08141 -0.05542 -0.04899 Alpha virt. eigenvalues -- -0.04555 -0.03289 0.02966 0.06510 0.08222 Alpha virt. eigenvalues -- 0.13425 0.13568 0.13907 0.14353 0.14911 Alpha virt. eigenvalues -- 0.16223 0.16257 0.16530 0.17267 0.18129 Alpha virt. eigenvalues -- 0.19319 0.21207 0.21335 0.21394 0.22404 Alpha virt. eigenvalues -- 0.23567 0.25437 0.25794 0.34297 0.38325 Alpha virt. eigenvalues -- 0.42058 0.49618 0.52437 0.54197 0.54461 Alpha virt. eigenvalues -- 0.55055 0.57151 0.58690 0.60422 0.61042 Alpha virt. eigenvalues -- 0.61441 0.62337 0.62580 0.63670 0.64032 Alpha virt. eigenvalues -- 0.65985 0.66781 0.68018 0.70012 0.70897 Alpha virt. eigenvalues -- 0.71653 0.74214 0.74705 0.74939 0.75898 Alpha virt. eigenvalues -- 0.76573 0.77483 0.79363 0.83870 0.84576 Alpha virt. eigenvalues -- 0.85857 0.86235 0.87524 0.87988 0.89312 Alpha virt. eigenvalues -- 0.91490 0.97120 1.01297 1.04328 1.04914 Alpha virt. eigenvalues -- 1.05165 1.05718 1.06515 1.11597 1.32912 Alpha virt. eigenvalues -- 1.36613 1.40370 1.48955 1.51336 1.51839 Alpha virt. eigenvalues -- 1.52772 1.53971 1.54691 1.57097 1.60533 Alpha virt. eigenvalues -- 1.62031 1.63732 1.64656 1.66963 1.68491 Alpha virt. eigenvalues -- 1.74252 1.77715 1.79227 1.80222 1.82615 Alpha virt. eigenvalues -- 1.84328 1.84590 1.88450 1.95507 2.08539 Alpha virt. eigenvalues -- 2.13513 2.27585 2.31700 2.35628 2.41585 Alpha virt. eigenvalues -- 2.46030 2.55401 2.69468 2.91802 2.98074 Alpha virt. eigenvalues -- 3.59880 3.68552 3.69864 4.01216 4.27279 Alpha virt. eigenvalues -- 4.58085 7.38116 7.56384 7.61525 7.65059 Alpha virt. eigenvalues -- 7.69193 7.71520 17.12337 17.12655 17.13080 Alpha virt. eigenvalues -- 17.15627 17.16527 17.16630 17.19503 17.21420 Alpha virt. eigenvalues -- 17.22391 17.22627 17.24354 17.25851 17.27190 Alpha virt. eigenvalues -- 17.29477 17.30747 17.32833 17.34493 17.34941 Alpha virt. eigenvalues -- 35.32229 35.35709 188.49336 188.69274 188.75686 Alpha virt. eigenvalues -- 188.78728 188.84726 188.86320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.055467 0.023987 -0.055850 -0.000382 -0.053680 0.036302 2 S 0.023987 15.980451 0.052750 -0.001135 -0.001355 -0.049212 3 S -0.055850 0.052750 15.757196 0.003365 0.001414 -0.001059 4 S -0.000382 -0.001135 0.003365 15.676389 0.010841 -0.042153 5 S -0.053680 -0.001355 0.001414 0.010841 16.128495 0.013115 6 S 0.036302 -0.049212 -0.001059 -0.042153 0.013115 16.046181 7 N 0.001265 0.003627 -0.042898 0.222156 -0.043862 0.001729 8 H 0.000103 -0.000502 0.000473 -0.056932 -0.000453 -0.000487 9 N 0.000220 -0.024602 0.176479 -0.039605 0.001593 0.002205 10 H -0.000115 0.001043 -0.023368 0.001528 -0.000360 -0.000028 7 8 9 10 1 S 0.001265 0.000103 0.000220 -0.000115 2 S 0.003627 -0.000502 -0.024602 0.001043 3 S -0.042898 0.000473 0.176479 -0.023368 4 S 0.222156 -0.056932 -0.039605 0.001528 5 S -0.043862 -0.000453 0.001593 -0.000360 6 S 0.001729 -0.000487 0.002205 -0.000028 7 N 6.762359 0.359070 0.179903 -0.015760 8 H 0.359070 0.444083 -0.031415 0.002104 9 N 0.179903 -0.031415 6.828013 0.341637 10 H -0.015760 0.002104 0.341637 0.417978 Mulliken charges: 1 1 S -0.007317 2 S 0.014948 3 S 0.131499 4 S 0.225928 5 S -0.055748 6 S -0.006592 7 N -0.427588 8 H 0.283956 9 N -0.434427 10 H 0.275342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.007317 2 S 0.014948 3 S 0.131499 4 S 0.225928 5 S -0.055748 6 S -0.006592 7 N -0.143632 9 N -0.159086 Electronic spatial extent (au): = 2487.4592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2431 Y= 1.8270 Z= 0.1521 Tot= 1.8493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.5210 YY= -87.7811 ZZ= -89.9889 XY= 2.3784 XZ= 1.2444 YZ= -0.1895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7573 YY= 1.9826 ZZ= -0.2252 XY= 2.3784 XZ= 1.2444 YZ= -0.1895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3668 YYY= 32.1465 ZZZ= 0.6144 XYY= 5.2125 XXY= 6.1753 XXZ= 3.2149 XZZ= 2.3568 YZZ= 13.3738 YYZ= -6.9581 XYZ= 6.2102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1764.9700 YYYY= -1433.9182 ZZZZ= -263.9543 XXXY= 18.4248 XXXZ= -6.1479 YYYX= 19.9531 YYYZ= -36.2367 ZZZX= 4.8877 ZZZY= 0.2823 XXYY= -545.5960 XXZZ= -321.0668 YYZZ= -252.1964 XXYZ= 14.0002 YYXZ= 14.6474 ZZXY= 8.3634 N-N= 9.280721358393D+02 E-N=-7.796202877072D+03 KE= 2.495737120451D+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 0.004004491 -0.000257518 0.000630376 2 16 -0.006665048 0.013849035 0.006595270 3 16 0.019983950 0.044133560 -0.043920918 4 16 -0.030897151 0.005566813 0.005545053 5 16 0.001434195 -0.004442872 0.001454910 6 16 0.000232316 -0.000770397 -0.000086891 7 7 -0.046016173 -0.007859664 -0.059746274 8 1 -0.014674032 -0.004690558 -0.000631943 9 7 0.069271940 -0.054827092 0.103170753 10 1 0.003325512 0.009298694 -0.013010337 ------------------------------------------------------------------- Cartesian Forces: Max 0.103170753 RMS 0.031788650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101564794 RMS 0.022837480 Search for a local minimum. Step number 1 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00474 0.00819 0.05381 Eigenvalues --- 0.05477 0.09139 0.11490 0.11641 0.13804 Eigenvalues --- 0.15962 0.16000 0.18358 0.23309 0.23653 Eigenvalues --- 0.23834 0.23985 0.24037 0.24787 0.24883 Eigenvalues --- 0.24999 0.36274 0.45554 0.47688 RFO step: Lambda=-7.58077767D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.06057001 RMS(Int)= 0.00205527 Iteration 2 RMS(Cart)= 0.00281144 RMS(Int)= 0.00026809 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00026807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97826 0.00289 0.00000 0.00500 0.00494 3.98320 R2 3.97826 -0.00218 0.00000 -0.00393 -0.00410 3.97416 R3 4.00165 -0.01456 0.00000 -0.02407 -0.02399 3.97766 R4 4.00495 -0.06790 0.00000 -0.18995 -0.18979 3.81516 R5 4.00495 0.00464 0.00000 0.00726 0.00721 4.01216 R6 3.20243 -0.02760 0.00000 -0.03332 -0.03323 3.16920 R7 4.00165 -0.00126 0.00000 -0.00261 -0.00276 3.99889 R8 1.91337 -0.00256 0.00000 -0.00256 -0.00256 1.91081 R9 3.20243 -0.10156 0.00000 -0.20881 -0.20864 2.99378 R10 1.88973 0.01257 0.00000 0.01209 0.01209 1.90182 A1 1.90111 -0.00855 0.00000 -0.00687 -0.00728 1.89383 A2 1.88308 -0.00017 0.00000 0.00242 0.00264 1.88572 A3 1.90933 -0.00033 0.00000 0.00072 0.00126 1.91058 A4 1.91713 0.00260 0.00000 0.00785 0.00803 1.92515 A5 1.90933 -0.00529 0.00000 -0.00600 -0.00622 1.90311 A6 1.88308 -0.00450 0.00000 -0.01161 -0.01218 1.87090 A7 2.03704 0.01529 0.00000 0.03425 0.03398 2.07102 A8 2.20105 -0.00256 0.00000 -0.00664 -0.00631 2.19474 A9 2.03704 -0.01328 0.00000 -0.02999 -0.03021 2.00684 A10 1.91712 0.02882 0.00000 0.05877 0.05931 1.97643 A11 2.18303 -0.00579 0.00000 -0.00994 -0.01024 2.17279 A12 2.18303 -0.02303 0.00000 -0.04883 -0.04912 2.13391 D1 -1.58588 -0.00189 0.00000 0.00060 0.00067 -1.58522 D2 1.58587 -0.00472 0.00000 -0.02271 -0.02290 1.56297 D3 1.71308 -0.00780 0.00000 -0.01327 -0.01305 1.70003 D4 -1.63254 -0.00186 0.00000 -0.01077 -0.01110 -1.64364 D5 1.50906 -0.00344 0.00000 -0.02133 -0.02157 1.48748 D6 1.63256 0.00408 0.00000 0.00964 0.00964 1.64220 D7 1.30966 -0.00042 0.00000 -0.00652 -0.00682 1.30284 D8 -1.69084 0.00531 0.00000 0.01624 0.01619 -1.67465 D9 -1.71306 0.00662 0.00000 0.02641 0.02670 -1.68636 D10 1.69082 -0.00123 0.00000 -0.00370 -0.00324 1.68758 D11 -1.45078 0.00035 0.00000 0.00686 0.00696 -1.44381 D12 -1.30968 0.00245 0.00000 0.01447 0.01448 -1.29520 D13 1.83191 0.00403 0.00000 0.02503 0.02468 1.85659 Item Value Threshold Converged? Maximum Force 0.101565 0.000015 NO RMS Force 0.022837 0.000010 NO Maximum Displacement 0.150516 0.000060 NO RMS Displacement 0.062375 0.000040 NO Predicted change in Energy=-3.312766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.003528 -2.341278 0.377251 2 16 0 -1.700772 -1.472460 -0.521312 3 16 0 -2.218854 0.241569 0.585146 4 16 0 1.448593 1.909615 -0.386483 5 16 0 2.243101 0.196759 0.584400 6 16 0 1.716354 -1.529490 -0.520393 7 7 0 -0.043284 2.309341 0.267030 8 1 0 -0.072061 2.747719 1.177766 9 7 0 -1.453243 1.879351 -0.313438 10 1 0 -1.901472 2.380579 -1.062239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.107818 0.000000 3 S 3.409104 2.104888 0.000000 4 S 4.556538 4.623322 4.144467 0.000000 5 S 3.395863 4.423011 4.462180 2.123142 0.000000 6 S 2.103036 3.417602 4.454742 3.452111 2.116121 7 N 4.652095 4.203661 3.018275 1.677068 3.129102 8 H 5.152029 4.832129 3.352716 2.337024 3.495633 9 N 4.515798 3.367361 2.018897 2.902913 4.159349 10 H 5.288692 3.895998 2.718451 3.449838 4.965680 6 7 8 9 10 6 S 0.000000 7 N 4.295694 0.000000 8 H 4.937275 1.011159 0.000000 9 N 4.659332 1.584241 2.210298 0.000000 10 H 5.354522 2.285803 2.915332 1.006400 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 -1.420677 -1.702229 0.398568 2 16 0 -2.251509 -0.008301 -0.541231 3 16 0 -1.636314 1.697608 0.527396 4 16 0 2.298684 0.801002 -0.415203 5 16 0 1.900463 -1.022204 0.597256 6 16 0 0.443413 -2.109333 -0.485851 7 7 0 1.346239 2.032716 0.207922 8 1 0 1.585063 2.421140 1.110437 9 7 0 -0.037366 2.524075 -0.387076 10 1 0 -0.092132 3.176619 -1.151294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8466609 0.7387887 0.4301751 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 938.0183174333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 1.58D-02 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001237 -0.000611 0.000890 Ang= 0.19 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.92946944 A.U. after 16 cycles NFock= 16 Conv=0.42D-09 -V/T= 2.0016 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 0.002889704 -0.000916828 0.000201924 2 16 -0.004725667 0.008422212 0.003568964 3 16 0.019838328 0.047121436 -0.039511850 4 16 -0.016438421 0.003716159 0.002108187 5 16 0.001582200 -0.003517722 0.000800329 6 16 0.000082475 -0.000385438 0.000691750 7 7 -0.058650495 -0.009119353 -0.049312934 8 1 -0.008258616 -0.004087926 -0.000408067 9 7 0.059087095 -0.043433112 0.088088386 10 1 0.004593397 0.002200571 -0.006226689 ------------------------------------------------------------------- Cartesian Forces: Max 0.088088386 RMS 0.028188015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091977259 RMS 0.020356304 Search for a local minimum. Step number 2 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.87D-02 DEPred=-3.31D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1594D-01 Trust test= 1.17D+00 RLast= 3.05D-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)= 0.07637991 RMS(Int)= 0.04825584 Iteration 2 RMS(Cart)= 0.05645270 RMS(Int)= 0.00343721 Iteration 3 RMS(Cart)= 0.00372440 RMS(Int)= 0.00158623 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00158623 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98320 0.00239 0.00988 0.00000 0.00956 3.99276 R2 3.97416 -0.00158 -0.00820 0.00000 -0.00919 3.96497 R3 3.97766 -0.00818 -0.04798 0.00000 -0.04746 3.93020 R4 3.81516 -0.06555 -0.37958 0.00000 -0.37857 3.43659 R5 4.01216 0.00389 0.01441 0.00000 0.01413 4.02629 R6 3.16920 -0.01350 -0.06645 0.00000 -0.06591 3.10329 R7 3.99889 -0.00105 -0.00553 0.00000 -0.00643 3.99246 R8 1.91081 -0.00191 -0.00512 0.00000 -0.00512 1.90570 R9 2.99378 -0.09198 -0.41729 0.00000 -0.41625 2.57754 R10 1.90182 0.00368 0.02419 0.00000 0.02419 1.92601 A1 1.89383 -0.00776 -0.01456 0.00000 -0.01691 1.87692 A2 1.88572 -0.00054 0.00529 0.00000 0.00675 1.89248 A3 1.91058 0.00121 0.00251 0.00000 0.00596 1.91654 A4 1.92515 0.00078 0.01605 0.00000 0.01717 1.94233 A5 1.90311 -0.00473 -0.01244 0.00000 -0.01374 1.88937 A6 1.87090 -0.00284 -0.02437 0.00000 -0.02782 1.84308 A7 2.07102 0.00863 0.06796 0.00000 0.06622 2.13724 A8 2.19474 -0.00120 -0.01262 0.00000 -0.01046 2.18428 A9 2.00684 -0.00791 -0.06041 0.00000 -0.06175 1.94509 A10 1.97643 0.02606 0.11862 0.00000 0.12151 2.09794 A11 2.17279 -0.00815 -0.02048 0.00000 -0.02206 2.15073 A12 2.13391 -0.01793 -0.09824 0.00000 -0.09978 2.03413 D1 -1.58522 -0.00089 0.00133 0.00000 0.00169 -1.58353 D2 1.56297 -0.00476 -0.04579 0.00000 -0.04680 1.51617 D3 1.70003 -0.00600 -0.02611 0.00000 -0.02466 1.67537 D4 -1.64364 -0.00164 -0.02221 0.00000 -0.02413 -1.66777 D5 1.48748 -0.00329 -0.04315 0.00000 -0.04434 1.44315 D6 1.64220 0.00245 0.01928 0.00000 0.01941 1.66161 D7 1.30284 -0.00005 -0.01364 0.00000 -0.01537 1.28748 D8 -1.67465 0.00427 0.03237 0.00000 0.03202 -1.64263 D9 -1.68636 0.00638 0.05341 0.00000 0.05516 -1.63120 D10 1.68758 -0.00072 -0.00648 0.00000 -0.00382 1.68376 D11 -1.44381 0.00083 0.01393 0.00000 0.01466 -1.42915 D12 -1.29520 0.00211 0.02896 0.00000 0.02884 -1.26637 D13 1.85659 0.00366 0.04937 0.00000 0.04732 1.90391 Item Value Threshold Converged? Maximum Force 0.091977 0.000015 NO RMS Force 0.020356 0.000010 NO Maximum Displacement 0.294522 0.000060 NO RMS Displacement 0.127380 0.000040 NO Predicted change in Energy=-6.424570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.012898 -2.300552 0.378311 2 16 0 -1.671007 -1.352997 -0.525609 3 16 0 -2.123478 0.360199 0.563284 4 16 0 1.322791 1.874040 -0.424839 5 16 0 2.209176 0.205368 0.559745 6 16 0 1.720706 -1.539800 -0.526238 7 7 0 -0.130874 2.254119 0.237874 8 1 0 -0.214839 2.706774 1.135106 9 7 0 -1.339124 1.807156 -0.210210 10 1 0 -1.745618 2.307397 -0.999697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.112879 0.000000 3 S 3.401229 2.079774 0.000000 4 S 4.456044 4.403038 3.891641 0.000000 5 S 3.354126 4.319990 4.335421 2.130622 0.000000 6 S 2.098174 3.396854 4.424342 3.438447 2.112717 7 N 4.558362 3.995773 2.768266 1.642190 3.126789 8 H 5.068217 4.621703 3.078360 2.343327 3.530427 9 N 4.356431 3.193147 1.818568 2.671390 3.968498 10 H 5.112184 3.691722 2.525326 3.151728 4.742444 6 7 8 9 10 6 S 0.000000 7 N 4.290226 0.000000 8 H 4.953765 1.008450 0.000000 9 N 4.545827 1.363973 1.970585 0.000000 10 H 5.200047 2.035146 2.657098 1.019200 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 -1.385281 -1.711040 0.411196 2 16 0 -2.166218 0.002187 -0.547577 3 16 0 -1.535624 1.685753 0.498088 4 16 0 2.150420 0.863604 -0.441070 5 16 0 1.882829 -0.978963 0.594735 6 16 0 0.471350 -2.136878 -0.468530 7 7 0 1.191273 2.042262 0.181499 8 1 0 1.382429 2.483649 1.067844 9 7 0 -0.046327 2.375646 -0.285002 10 1 0 -0.076653 2.996394 -1.092790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8585044 0.8040071 0.4534934 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8347085123 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 7.85D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001901 -0.001571 -0.006367 Ang= 0.78 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.97781909 A.U. after 16 cycles NFock= 16 Conv=0.27D-09 -V/T= 2.0014 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 0.000645975 -0.002640438 -0.000771252 2 16 -0.001284820 -0.003923689 -0.002992105 3 16 0.009958209 0.036437823 -0.020211399 4 16 0.017798199 0.001007354 -0.006669211 5 16 0.002606880 -0.002025841 -0.000147019 6 16 0.000029518 0.000332809 0.002294054 7 7 -0.022741243 0.009107829 0.003384794 8 1 0.010561631 0.001471386 0.003778572 9 7 -0.017030450 -0.028319490 0.016899951 10 1 -0.000543898 -0.011447743 0.004433616 ------------------------------------------------------------------- Cartesian Forces: Max 0.036437823 RMS 0.012269386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039243339 RMS 0.008953651 Search for a local minimum. Step number 3 out of a maximum of 45 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 --- 0.00230 0.00232 0.00522 0.00893 0.05211 Eigenvalues --- 0.05367 0.08437 0.09367 0.11724 0.13765 Eigenvalues --- 0.15964 0.16136 0.22338 0.23551 0.23642 Eigenvalues --- 0.23887 0.23997 0.24739 0.24871 0.24987 Eigenvalues --- 0.26104 0.37561 0.45605 0.47744 RFO step: Lambda=-1.67779839D-02 EMin= 2.30011776D-03 Quartic linear search produced a step of 0.08996. Iteration 1 RMS(Cart)= 0.06079897 RMS(Int)= 0.02266265 Iteration 2 RMS(Cart)= 0.02319937 RMS(Int)= 0.00073910 Iteration 3 RMS(Cart)= 0.00008548 RMS(Int)= 0.00073432 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00073432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99276 0.00280 0.00086 0.00963 0.01026 4.00302 R2 3.96497 0.00140 -0.00083 0.00453 0.00341 3.96839 R3 3.93020 0.00582 -0.00427 0.02211 0.01784 3.94805 R4 3.43659 -0.03924 -0.03406 -0.29791 -0.33177 3.10482 R5 4.02629 0.00306 0.00127 0.01433 0.01571 4.04200 R6 3.10329 0.01931 -0.00593 0.04981 0.04415 3.14744 R7 3.99246 0.00077 -0.00058 0.00227 0.00154 3.99400 R8 1.90570 0.00314 -0.00046 0.00677 0.00631 1.91200 R9 2.57754 0.00891 -0.03745 0.05188 0.01475 2.59229 R10 1.92601 -0.00884 0.00218 -0.01678 -0.01460 1.91141 A1 1.87692 -0.00016 -0.00152 0.00338 0.00104 1.87797 A2 1.89248 -0.00004 0.00061 0.00606 0.00572 1.89820 A3 1.91654 0.00123 0.00054 0.00972 0.01080 1.92734 A4 1.94233 -0.00457 0.00154 -0.00519 -0.00250 1.93982 A5 1.88937 -0.00213 -0.00124 0.00243 0.00073 1.89010 A6 1.84308 0.00614 -0.00250 0.02633 0.02273 1.86581 A7 2.13724 -0.00917 0.00596 -0.06013 -0.05440 2.08284 A8 2.18428 -0.00188 -0.00094 0.00112 0.00058 2.18486 A9 1.94509 0.01076 -0.00555 0.06047 0.05473 1.99982 A10 2.09794 0.01237 0.01093 0.06726 0.07763 2.17557 A11 2.15073 -0.01348 -0.00198 -0.07811 -0.08151 2.06922 A12 2.03413 0.00103 -0.00898 0.00844 -0.00216 2.03197 D1 -1.58353 0.00097 0.00015 -0.00229 -0.00175 -1.58528 D2 1.51617 -0.00143 -0.00421 -0.01034 -0.01565 1.50052 D3 1.67537 -0.00169 -0.00222 -0.01439 -0.01641 1.65896 D4 -1.66777 0.00202 -0.00217 0.01820 0.01440 -1.65337 D5 1.44315 -0.00102 -0.00399 -0.07879 -0.08114 1.36201 D6 1.66161 -0.00104 0.00175 -0.03247 -0.03086 1.63075 D7 1.28748 0.00260 -0.00138 0.03714 0.03556 1.32304 D8 -1.64263 0.00321 0.00288 0.02133 0.02401 -1.61863 D9 -1.63120 0.00416 0.00496 0.05605 0.06083 -1.57037 D10 1.68376 -0.00159 -0.00034 0.00295 0.00250 1.68626 D11 -1.42915 0.00152 0.00132 0.09522 0.09759 -1.33155 D12 -1.26637 0.00091 0.00259 0.00068 0.00258 -1.26379 D13 1.90391 0.00401 0.00426 0.09296 0.09767 2.00158 Item Value Threshold Converged? Maximum Force 0.039243 0.000015 NO RMS Force 0.008954 0.000010 NO Maximum Displacement 0.278546 0.000060 NO RMS Displacement 0.074685 0.000040 NO Predicted change in Energy=-1.152234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.043190 -2.264955 0.373116 2 16 0 -1.669968 -1.285165 -0.565410 3 16 0 -2.120636 0.448725 0.509460 4 16 0 1.318366 1.879870 -0.435619 5 16 0 2.249508 0.219706 0.540015 6 16 0 1.723709 -1.542332 -0.501987 7 7 0 -0.151400 2.238822 0.260803 8 1 0 -0.174059 2.719602 1.150776 9 7 0 -1.363342 1.747435 -0.153343 10 1 0 -1.754152 2.159997 -0.990085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.118308 0.000000 3 S 3.420297 2.089216 0.000000 4 S 4.437055 4.354818 3.842927 0.000000 5 S 3.384946 4.341532 4.376248 2.138933 0.000000 6 S 2.099981 3.403998 4.445933 3.446763 2.113531 7 N 4.506476 3.925196 2.672857 1.665551 3.149468 8 H 5.046552 4.606647 3.058975 2.334337 3.534994 9 N 4.256669 3.075790 1.643000 2.699773 3.983389 10 H 4.936184 3.472259 2.304647 3.134688 4.704809 6 7 8 9 10 6 S 0.000000 7 N 4.288940 0.000000 8 H 4.949467 1.011788 0.000000 9 N 4.524821 1.371780 2.015001 0.000000 10 H 5.103038 2.034637 2.719032 1.011472 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.620638 -2.099218 0.428790 2 16 0 -1.985902 -0.812117 -0.554394 3 16 0 -2.052370 1.006706 0.471418 4 16 0 1.623529 1.622715 -0.464736 5 16 0 2.160485 -0.174361 0.563478 6 16 0 1.267933 -1.805575 -0.441263 7 7 0 0.263597 2.313923 0.203754 8 1 0 0.340803 2.811757 1.081202 9 7 0 -1.023723 2.089354 -0.213569 10 1 0 -1.308495 2.554899 -1.065184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8656795 0.8082884 0.4553850 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.9092308931 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 7.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980281 0.001803 -0.002605 -0.197585 Ang= 22.79 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.98626525 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000397818 -0.001253441 -0.000291801 2 16 0.001845419 -0.009245571 -0.005644987 3 16 -0.013083477 -0.008203914 0.013329761 4 16 0.006738162 -0.000350286 -0.002978466 5 16 0.000106966 -0.000721525 -0.000109245 6 16 -0.000040935 0.000467775 0.000954148 7 7 -0.000776728 0.008150259 0.001766923 8 1 0.001626778 -0.001517047 -0.000101249 9 7 -0.000129116 0.012283640 -0.006516153 10 1 0.003315112 0.000390111 -0.000408931 ------------------------------------------------------------------- Cartesian Forces: Max 0.013329761 RMS 0.005399341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021634784 RMS 0.004723120 Search for a local minimum. Step number 4 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.45D-03 DEPred=-1.15D-02 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 8.4853D-01 1.2199D+00 Trust test= 7.33D-01 RLast= 4.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00262 0.00520 0.00869 0.05117 Eigenvalues --- 0.05219 0.08294 0.11998 0.13585 0.15416 Eigenvalues --- 0.15744 0.17884 0.22348 0.23525 0.23711 Eigenvalues --- 0.23920 0.24015 0.24721 0.24881 0.24983 Eigenvalues --- 0.25056 0.35112 0.45593 0.47491 RFO step: Lambda=-4.31510889D-03 EMin= 2.32275139D-03 Quartic linear search produced a step of -0.16866. Iteration 1 RMS(Cart)= 0.05262051 RMS(Int)= 0.03349513 Iteration 2 RMS(Cart)= 0.02801889 RMS(Int)= 0.00466007 Iteration 3 RMS(Cart)= 0.00117678 RMS(Int)= 0.00442447 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00442447 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00442447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00302 0.00073 -0.00173 0.00428 0.00232 4.00534 R2 3.96839 0.00076 -0.00058 0.00219 0.00105 3.96943 R3 3.94805 0.01114 -0.00301 0.04443 0.04169 3.98973 R4 3.10482 0.02163 0.05596 0.04438 0.10089 3.20571 R5 4.04200 0.00121 -0.00265 0.00709 0.00435 4.04635 R6 3.14744 0.00696 -0.00745 0.02930 0.02219 3.16963 R7 3.99400 0.00052 -0.00026 0.00076 0.00000 3.99399 R8 1.91200 -0.00085 -0.00106 -0.00002 -0.00108 1.91092 R9 2.59229 0.00774 -0.00249 0.03596 0.03410 2.62639 R10 1.91141 -0.00078 0.00246 -0.00646 -0.00400 1.90741 A1 1.87797 0.00056 -0.00018 0.00413 0.00436 1.88232 A2 1.89820 -0.00094 -0.00096 0.00596 0.00636 1.90456 A3 1.92734 -0.00142 -0.00182 0.00553 0.00496 1.93230 A4 1.93982 -0.00182 0.00042 -0.00263 -0.00033 1.93949 A5 1.89010 0.00199 -0.00012 0.01046 0.01134 1.90144 A6 1.86581 0.00430 -0.00383 0.01800 0.01139 1.87719 A7 2.08284 -0.00104 0.00918 -0.02984 -0.02205 2.06079 A8 2.18486 -0.00087 -0.00010 0.00144 0.00180 2.18666 A9 1.99982 0.00159 -0.00923 0.01608 0.00567 2.00549 A10 2.17557 0.00201 -0.01309 0.02610 0.00292 2.17849 A11 2.06922 0.00163 0.01375 -0.02847 -0.03116 2.03806 A12 2.03197 -0.00387 0.00036 -0.03272 -0.04769 1.98428 D1 -1.58528 0.00032 0.00030 0.01792 0.01971 -1.56558 D2 1.50052 -0.00049 0.00264 -0.02616 -0.02313 1.47739 D3 1.65896 -0.00163 0.00277 0.00274 0.00837 1.66733 D4 -1.65337 0.00216 -0.00243 0.01855 0.01402 -1.63935 D5 1.36201 -0.00037 0.01368 -0.32707 -0.31291 1.04910 D6 1.63075 0.00015 0.00520 0.01995 0.02398 1.65473 D7 1.32304 -0.00026 -0.00600 -0.03913 -0.04571 1.27733 D8 -1.61863 0.00160 -0.00405 0.03712 0.03025 -1.58837 D9 -1.57037 -0.00140 -0.01026 -0.00956 -0.02053 -1.59090 D10 1.68626 -0.00196 -0.00042 -0.05534 -0.05245 1.63381 D11 -1.33155 0.00017 -0.01646 0.28345 0.26476 -1.06679 D12 -1.26379 0.00008 -0.00043 0.02232 0.02421 -1.23958 D13 2.00158 0.00221 -0.01647 0.36111 0.34141 2.34300 Item Value Threshold Converged? Maximum Force 0.021635 0.000015 NO RMS Force 0.004723 0.000010 NO Maximum Displacement 0.247612 0.000060 NO RMS Displacement 0.075142 0.000040 NO Predicted change in Energy=-2.470263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.049452 -2.292783 0.336202 2 16 0 -1.693988 -1.298682 -0.558057 3 16 0 -2.145002 0.435001 0.559271 4 16 0 1.312893 1.911204 -0.435314 5 16 0 2.219643 0.231002 0.534024 6 16 0 1.708970 -1.527711 -0.521037 7 7 0 -0.157140 2.297458 0.274005 8 1 0 -0.145166 2.740150 1.183093 9 7 0 -1.393381 1.797100 -0.117109 10 1 0 -1.642541 2.028967 -1.067352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.119537 0.000000 3 S 3.447012 2.111277 0.000000 4 S 4.486059 4.399973 3.889140 0.000000 5 S 3.399620 4.341553 4.369482 2.141236 0.000000 6 S 2.100534 3.410857 4.457847 3.462709 2.113531 7 N 4.591925 3.998306 2.738926 1.677296 3.160213 8 H 5.104586 4.662897 3.114837 2.330736 3.508481 9 N 4.328832 3.141443 1.696390 2.727305 3.991314 10 H 4.815124 3.366790 2.332187 3.024555 4.551214 6 7 8 9 10 6 S 0.000000 7 N 4.329708 0.000000 8 H 4.955453 1.011217 0.000000 9 N 4.565316 1.389828 2.034185 0.000000 10 H 4.917422 2.019342 2.795069 1.009358 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 -1.176601 -1.882291 0.409815 2 16 0 -2.144712 -0.264300 -0.558330 3 16 0 -1.722522 1.520323 0.487790 4 16 0 2.026751 1.132452 -0.470290 5 16 0 2.019039 -0.734665 0.577900 6 16 0 0.738825 -2.081564 -0.429039 7 7 0 0.913755 2.200271 0.188745 8 1 0 1.129853 2.621584 1.082253 9 7 0 -0.409401 2.331843 -0.215690 10 1 0 -0.512807 2.614366 -1.179169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8507112 0.8005650 0.4493309 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 958.6110444816 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.33D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990777 0.000669 0.001520 0.135490 Ang= 15.58 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.98838802 A.U. after 16 cycles NFock= 16 Conv=0.29D-09 -V/T= 2.0014 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 -0.000294575 -0.000523307 0.000058248 2 16 0.002093340 -0.003738738 -0.000641696 3 16 -0.000452870 0.003169348 -0.000613783 4 16 0.001948797 -0.001548247 0.000050793 5 16 0.000946219 -0.000883808 0.000107377 6 16 -0.000097263 0.000954429 -0.000041194 7 7 -0.002988735 -0.000001606 -0.005656996 8 1 -0.002272712 -0.001964247 -0.000220189 9 7 0.000802431 0.003097353 0.008520293 10 1 0.000315368 0.001438822 -0.001562853 ------------------------------------------------------------------- Cartesian Forces: Max 0.008520293 RMS 0.002422267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005082085 RMS 0.001810448 Search for a local minimum. Step number 5 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.12D-03 DEPred=-2.47D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 1.4270D+00 1.6726D+00 Trust test= 8.59D-01 RLast= 5.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00508 0.00619 0.00894 0.04640 Eigenvalues --- 0.05150 0.07674 0.11719 0.13726 0.15379 Eigenvalues --- 0.15944 0.18787 0.21819 0.22648 0.23619 Eigenvalues --- 0.23832 0.24014 0.24759 0.24880 0.24967 Eigenvalues --- 0.30861 0.34605 0.45588 0.47597 RFO step: Lambda=-1.81105994D-03 EMin= 2.63228722D-03 Quartic linear search produced a step of 0.02972. Iteration 1 RMS(Cart)= 0.10117485 RMS(Int)= 0.00493571 Iteration 2 RMS(Cart)= 0.00621838 RMS(Int)= 0.00179597 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00179595 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00179595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00534 -0.00025 0.00007 -0.00107 -0.00095 4.00440 R2 3.96943 0.00026 0.00003 -0.00147 -0.00122 3.96821 R3 3.98973 0.00410 0.00124 0.03606 0.03721 4.02694 R4 3.20571 -0.00059 0.00300 0.02957 0.03235 3.23806 R5 4.04635 0.00074 0.00013 0.00565 0.00582 4.05217 R6 3.16963 0.00268 0.00066 0.01958 0.02013 3.18976 R7 3.99399 -0.00064 0.00000 -0.00509 -0.00490 3.98909 R8 1.91092 -0.00108 -0.00003 -0.00250 -0.00253 1.90839 R9 2.62639 -0.00508 0.00101 -0.00394 -0.00315 2.62325 R10 1.90741 0.00172 -0.00012 0.00170 0.00158 1.90899 A1 1.88232 -0.00094 0.00013 -0.00929 -0.01207 1.87025 A2 1.90456 0.00167 0.00019 0.01397 0.01266 1.91722 A3 1.93230 0.00152 0.00015 0.02245 0.02068 1.95298 A4 1.93949 0.00172 -0.00001 0.01457 0.01193 1.95142 A5 1.90144 -0.00019 0.00034 0.00281 0.00108 1.90252 A6 1.87719 -0.00036 0.00034 -0.00002 -0.00007 1.87712 A7 2.06079 0.00086 -0.00066 -0.01561 -0.01665 2.04414 A8 2.18666 0.00229 0.00005 0.02200 0.01979 2.20645 A9 2.00549 -0.00350 0.00017 -0.02504 -0.02554 1.97995 A10 2.17849 -0.00134 0.00009 0.00569 -0.00088 2.17760 A11 2.03806 0.00157 -0.00093 -0.01965 -0.02284 2.01522 A12 1.98428 -0.00112 -0.00142 -0.03714 -0.04056 1.94372 D1 -1.56558 0.00054 0.00059 -0.07720 -0.07655 -1.64213 D2 1.47739 0.00047 -0.00069 -0.07188 -0.07374 1.40366 D3 1.66733 -0.00021 0.00025 0.07366 0.07029 1.73762 D4 -1.63935 0.00338 0.00042 0.19168 0.19270 -1.44665 D5 1.04910 0.00086 -0.00930 0.04882 0.03961 1.08872 D6 1.65473 -0.00114 0.00071 0.09692 0.09752 1.75225 D7 1.27733 -0.00211 -0.00136 -0.16682 -0.16733 1.11000 D8 -1.58837 0.00003 0.00090 -0.07920 -0.07608 -1.66445 D9 -1.59090 -0.00047 -0.00061 0.07325 0.07500 -1.51591 D10 1.63381 -0.00240 -0.00156 -0.17584 -0.17777 1.45604 D11 -1.06679 -0.00056 0.00787 -0.04038 -0.03352 -1.10032 D12 -1.23958 -0.00090 0.00072 -0.09169 -0.09029 -1.32987 D13 2.34300 0.00094 0.01015 0.04377 0.05396 2.39695 Item Value Threshold Converged? Maximum Force 0.005082 0.000015 NO RMS Force 0.001810 0.000010 NO Maximum Displacement 0.203295 0.000060 NO RMS Displacement 0.099401 0.000040 NO Predicted change in Energy=-1.054441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.033207 -2.312650 0.351192 2 16 0 -1.591847 -1.265529 -0.630896 3 16 0 -2.165998 0.429303 0.526217 4 16 0 1.253512 1.824340 -0.517221 5 16 0 2.216386 0.225688 0.538843 6 16 0 1.780643 -1.598656 -0.429633 7 7 0 -0.174120 2.307590 0.242720 8 1 0 -0.092120 2.700742 1.169304 9 7 0 -1.457300 1.874330 -0.061789 10 1 0 -1.721114 2.136546 -1.001010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.119036 0.000000 3 S 3.478180 2.130966 0.000000 4 S 4.418651 4.201938 3.837701 0.000000 5 S 3.396917 4.253781 4.387130 2.144315 0.000000 6 S 2.099887 3.394873 4.538969 3.464454 2.110936 7 N 4.623660 3.942123 2.752438 1.687949 3.183790 8 H 5.080047 4.606648 3.142287 2.328770 3.442757 9 N 4.441778 3.193854 1.713507 2.749259 4.071210 10 H 4.947001 3.424589 2.333457 3.029839 4.639659 6 7 8 9 10 6 S 0.000000 7 N 4.419492 0.000000 8 H 4.954660 1.009876 0.000000 9 N 4.762480 1.388162 2.015506 0.000000 10 H 5.151747 1.992313 2.771679 1.010194 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 1.190961 -1.882766 0.404823 2 16 0 -0.662573 -1.948082 -0.620097 3 16 0 -2.143021 -0.895697 0.494253 4 16 0 -0.152528 2.221792 -0.529050 5 16 0 1.536365 1.492376 0.572622 6 16 0 2.267219 -0.252125 -0.364725 7 7 0 -1.611696 1.788980 0.200795 8 1 0 -1.795549 2.163930 1.120284 9 7 0 -2.395012 0.686703 -0.112886 10 1 0 -2.740271 0.738314 -1.060844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8437584 0.8052423 0.4503291 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 957.5233286866 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.11D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.846859 -0.000077 0.001764 -0.531815 Ang= -64.26 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.98844032 A.U. after 15 cycles NFock= 15 Conv=0.92D-09 -V/T= 2.0014 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 -0.001587725 0.001540792 0.000331394 2 16 -0.000948065 -0.001618850 -0.000083694 3 16 0.002409595 0.002800657 -0.001081779 4 16 0.001382849 0.001148771 0.000872984 5 16 -0.000632121 -0.000946841 -0.000655619 6 16 0.000179731 0.001184817 -0.000351398 7 7 -0.000640531 0.001285587 -0.001579223 8 1 -0.000761001 -0.000329888 0.001126291 9 7 0.001683037 -0.004251152 0.003454778 10 1 -0.001085769 -0.000813893 -0.002033734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251152 RMS 0.001591248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003402600 RMS 0.001455594 Search for a local minimum. Step number 6 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.23D-05 DEPred=-1.05D-03 R= 4.96D-02 Trust test= 4.96D-02 RLast= 3.94D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00597 0.01000 0.01834 0.03643 Eigenvalues --- 0.05564 0.07478 0.10934 0.13670 0.15338 Eigenvalues --- 0.15843 0.19186 0.21184 0.22678 0.23731 Eigenvalues --- 0.23863 0.24065 0.24793 0.24881 0.25573 Eigenvalues --- 0.29510 0.34415 0.45607 0.47398 RFO step: Lambda=-7.07151527D-04 EMin= 3.30533167D-03 Quartic linear search produced a step of -0.48424. Iteration 1 RMS(Cart)= 0.08935842 RMS(Int)= 0.00404011 Iteration 2 RMS(Cart)= 0.00451026 RMS(Int)= 0.00071216 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00071214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00440 -0.00170 0.00046 -0.00510 -0.00450 3.99990 R2 3.96821 0.00094 0.00059 0.00000 0.00035 3.96856 R3 4.02694 -0.00074 -0.01802 0.02438 0.00630 4.03325 R4 3.23806 -0.00340 -0.01566 0.00276 -0.01265 3.22541 R5 4.05217 -0.00061 -0.00282 0.00291 -0.00012 4.05205 R6 3.18976 -0.00019 -0.00975 0.01332 0.00373 3.19349 R7 3.98909 -0.00050 0.00238 -0.00610 -0.00371 3.98538 R8 1.90839 0.00084 0.00123 -0.00133 -0.00011 1.90828 R9 2.62325 -0.00056 0.00152 -0.01093 -0.00938 2.61387 R10 1.90899 0.00196 -0.00076 0.00500 0.00424 1.91323 A1 1.87025 0.00070 0.00585 -0.01088 -0.00551 1.86473 A2 1.91722 -0.00328 -0.00613 0.00130 -0.00549 1.91173 A3 1.95298 0.00160 -0.01002 0.02671 0.01634 1.96932 A4 1.95142 -0.00167 -0.00577 0.01100 0.00488 1.95630 A5 1.90252 0.00039 -0.00052 -0.00401 -0.00548 1.89703 A6 1.87712 0.00012 0.00003 -0.00283 -0.00438 1.87274 A7 2.04414 0.00084 0.00806 -0.01219 -0.00385 2.04029 A8 2.20645 0.00022 -0.00958 0.01779 0.00749 2.21393 A9 1.97995 -0.00138 0.01237 -0.03702 -0.02457 1.95538 A10 2.17760 0.00170 0.00043 0.01266 0.01397 2.19157 A11 2.01522 -0.00176 0.01106 -0.00459 0.00755 2.02277 A12 1.94372 0.00089 0.01964 -0.01209 0.00813 1.95185 D1 -1.64213 0.00114 0.03707 0.00785 0.04685 -1.59527 D2 1.40366 0.00232 0.03571 0.07607 0.11212 1.51577 D3 1.73762 -0.00105 -0.03404 -0.06832 -0.10109 1.63653 D4 -1.44665 -0.00243 -0.09331 0.00948 -0.08283 -1.52947 D5 1.08872 -0.00071 -0.01918 -0.00266 -0.02108 1.06764 D6 1.75225 -0.00178 -0.04722 -0.05961 -0.10697 1.64528 D7 1.11000 0.00089 0.08103 -0.09150 -0.01006 1.09994 D8 -1.66445 0.00220 0.03684 0.02238 0.06001 -1.60444 D9 -1.51591 -0.00079 -0.03632 -0.03699 -0.07198 -1.58789 D10 1.45604 0.00057 0.08608 0.02683 0.11297 1.56901 D11 -1.10032 -0.00029 0.01623 0.03674 0.05361 -1.04671 D12 -1.32987 0.00146 0.04372 0.13318 0.17685 -1.15302 D13 2.39695 0.00060 -0.02613 0.14309 0.11749 2.51445 Item Value Threshold Converged? Maximum Force 0.003403 0.000015 NO RMS Force 0.001456 0.000010 NO Maximum Displacement 0.158993 0.000060 NO RMS Displacement 0.089843 0.000040 NO Predicted change in Energy=-7.927350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.031725 -2.274609 0.390891 2 16 0 -1.669260 -1.322138 -0.553306 3 16 0 -2.178262 0.451648 0.519001 4 16 0 1.310241 1.903990 -0.460331 5 16 0 2.243201 0.235844 0.511622 6 16 0 1.710410 -1.528374 -0.513769 7 7 0 -0.166649 2.310615 0.253313 8 1 0 -0.139974 2.619684 1.214302 9 7 0 -1.418301 1.845543 -0.107683 10 1 0 -1.644845 2.079502 -1.066312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116655 0.000000 3 S 3.472248 2.134301 0.000000 4 S 4.470587 4.392490 3.903594 0.000000 5 S 3.390021 4.343815 4.426733 2.144252 0.000000 6 S 2.100074 3.386187 4.484291 3.456026 2.108970 7 N 4.589271 4.013149 2.751897 1.689922 3.190420 8 H 4.964255 4.582697 3.055886 2.328032 3.443251 9 N 4.375708 3.208701 1.706815 2.751857 4.047378 10 H 4.866608 3.440192 2.334022 3.021680 4.583214 6 7 8 9 10 6 S 0.000000 7 N 4.341612 0.000000 8 H 4.859684 1.009819 0.000000 9 N 4.619205 1.383200 1.995258 0.000000 10 H 4.957803 1.994965 2.785253 1.012437 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.726497 -2.086201 0.439376 2 16 0 -2.021617 -0.746521 -0.564690 3 16 0 -2.041865 1.127209 0.457058 4 16 0 1.728480 1.538462 -0.466745 5 16 0 2.148910 -0.294824 0.562877 6 16 0 1.169554 -1.871945 -0.437777 7 7 0 0.408041 2.354263 0.201643 8 1 0 0.501617 2.670022 1.156250 9 7 0 -0.916631 2.241263 -0.180086 10 1 0 -1.052937 2.502400 -1.148722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8432404 0.7981088 0.4462021 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.0155353691 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 7.96D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900028 0.000217 -0.001418 0.435829 Ang= 51.68 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.98897866 A.U. after 15 cycles NFock= 15 Conv=0.60D-09 -V/T= 2.0014 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 -0.001292771 0.000487329 -0.000711121 2 16 0.000523535 0.000047356 0.000478774 3 16 0.001820764 0.000910712 -0.000283241 4 16 0.000595200 -0.001514485 0.000430409 5 16 -0.001007523 0.000150609 -0.001405942 6 16 0.001240519 -0.000605084 0.000526577 7 7 0.001005218 0.002978051 0.001994598 8 1 0.000741229 0.000982837 0.001256379 9 7 -0.003019242 -0.003211482 -0.002440978 10 1 -0.000606929 -0.000225844 0.000154546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211482 RMS 0.001389932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003506237 RMS 0.001154861 Search for a local minimum. Step number 7 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -5.38D-04 DEPred=-7.93D-04 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 1.2000D+00 1.0177D+00 Trust test= 6.79D-01 RLast= 3.39D-01 DXMaxT set to 1.02D+00 ITU= 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00585 0.00939 0.01821 0.04118 Eigenvalues --- 0.05200 0.07732 0.11500 0.14064 0.15412 Eigenvalues --- 0.15561 0.18624 0.21401 0.22924 0.23788 Eigenvalues --- 0.23990 0.24777 0.24869 0.25011 0.26309 Eigenvalues --- 0.30241 0.34676 0.46005 0.47210 RFO step: Lambda=-4.02472978D-04 EMin= 4.85616393D-03 Quartic linear search produced a step of -0.22492. Iteration 1 RMS(Cart)= 0.05815456 RMS(Int)= 0.00165665 Iteration 2 RMS(Cart)= 0.00195229 RMS(Int)= 0.00037818 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00037817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99990 -0.00103 0.00101 -0.00533 -0.00429 3.99561 R2 3.96856 0.00013 -0.00008 0.00163 0.00156 3.97012 R3 4.03325 -0.00014 -0.00142 0.00630 0.00482 4.03806 R4 3.22541 -0.00165 0.00284 -0.01612 -0.01330 3.21212 R5 4.05205 -0.00045 0.00003 -0.00033 -0.00031 4.05174 R6 3.19349 0.00100 -0.00084 0.00558 0.00476 3.19825 R7 3.98538 -0.00026 0.00084 -0.00236 -0.00146 3.98392 R8 1.90828 0.00152 0.00002 0.00169 0.00172 1.91000 R9 2.61387 0.00351 0.00211 0.00263 0.00469 2.61856 R10 1.91323 -0.00006 -0.00095 0.00261 0.00165 1.91488 A1 1.86473 0.00030 0.00124 -0.00047 0.00079 1.86552 A2 1.91173 0.00047 0.00124 -0.00347 -0.00272 1.90901 A3 1.96932 0.00098 -0.00368 0.00954 0.00522 1.97455 A4 1.95630 0.00102 -0.00110 0.00574 0.00456 1.96085 A5 1.89703 0.00190 0.00123 0.00371 0.00488 1.90192 A6 1.87274 -0.00089 0.00099 -0.00152 -0.00106 1.87168 A7 2.04029 0.00044 0.00087 -0.00884 -0.00857 2.03172 A8 2.21393 -0.00255 -0.00168 -0.00761 -0.01065 2.20328 A9 1.95538 0.00179 0.00553 -0.01703 -0.01211 1.94327 A10 2.19157 -0.00077 -0.00314 0.00247 -0.00073 2.19084 A11 2.02277 -0.00035 -0.00170 -0.00080 -0.00225 2.02052 A12 1.95185 0.00122 -0.00183 0.00396 0.00222 1.95407 D1 -1.59527 -0.00040 -0.01054 0.05394 0.04419 -1.55108 D2 1.51577 -0.00114 -0.02522 -0.03848 -0.06365 1.45212 D3 1.63653 0.00081 0.02274 0.05459 0.07761 1.71414 D4 -1.52947 -0.00117 0.01863 -0.06635 -0.04715 -1.57662 D5 1.06764 -0.00056 0.00474 -0.05315 -0.04815 1.01949 D6 1.64528 0.00107 0.02406 0.04206 0.06568 1.71096 D7 1.09994 0.00046 0.00226 -0.00580 -0.00338 1.09656 D8 -1.60444 0.00088 -0.01350 0.09302 0.07956 -1.52488 D9 -1.58789 0.00119 0.01619 -0.04680 -0.03058 -1.61847 D10 1.56901 -0.00053 -0.02541 -0.07266 -0.09811 1.47091 D11 -1.04671 -0.00073 -0.01206 -0.08417 -0.09599 -1.14270 D12 -1.15302 0.00009 -0.03978 0.02057 -0.01939 -1.17241 D13 2.51445 -0.00011 -0.02643 0.00906 -0.01727 2.49718 Item Value Threshold Converged? Maximum Force 0.003506 0.000015 NO RMS Force 0.001155 0.000010 NO Maximum Displacement 0.138093 0.000060 NO RMS Displacement 0.057996 0.000040 NO Predicted change in Energy=-2.517255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.036155 -2.334220 0.333331 2 16 0 -1.653359 -1.315262 -0.570550 3 16 0 -2.105186 0.441213 0.559397 4 16 0 1.307898 1.889769 -0.458439 5 16 0 2.181970 0.217662 0.559977 6 16 0 1.724031 -1.546181 -0.500047 7 7 0 -0.167612 2.359628 0.224540 8 1 0 -0.136635 2.686876 1.180324 9 7 0 -1.416621 1.851175 -0.094158 10 1 0 -1.683495 2.071046 -1.046648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.114386 0.000000 3 S 3.469154 2.136852 0.000000 4 S 4.502828 4.365070 3.844925 0.000000 5 S 3.388739 4.282254 4.292981 2.144088 0.000000 6 S 2.100900 3.386010 4.442417 3.461308 2.108198 7 N 4.696949 4.042825 2.747115 1.692442 3.197042 8 H 5.093025 4.624189 3.050204 2.325425 3.443513 9 N 4.427863 3.210813 1.699779 2.749036 4.005761 10 H 4.901473 3.419746 2.326706 3.054060 4.578001 6 7 8 9 10 6 S 0.000000 7 N 4.399851 0.000000 8 H 4.919807 1.010729 0.000000 9 N 4.644403 1.385683 1.990242 0.000000 10 H 4.999434 1.999275 2.780544 1.013312 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 -2.229719 -0.337361 0.396745 2 16 0 -1.589662 1.430351 -0.570802 3 16 0 0.061083 2.265893 0.498331 4 16 0 2.161315 -0.800538 -0.486287 5 16 0 0.731132 -1.973296 0.598300 6 16 0 -1.113755 -1.918675 -0.420476 7 7 0 2.331046 0.758204 0.150796 8 1 0 2.679992 0.821477 1.097266 9 7 0 1.567383 1.866065 -0.180232 10 1 0 1.704696 2.146654 -1.144190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8333873 0.8140563 0.4494107 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 957.4957263628 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.856363 0.000049 0.000626 0.516373 Ang= 62.18 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.98901488 A.U. after 15 cycles NFock= 15 Conv=0.41D-09 -V/T= 2.0014 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 -0.001014403 0.001005494 -0.000455254 2 16 0.000977327 0.000059766 0.000543011 3 16 -0.002058864 -0.000437586 0.000945377 4 16 0.001491778 -0.001024692 -0.000410824 5 16 0.000154800 0.000663100 -0.000777674 6 16 0.000742868 -0.000174634 0.000116994 7 7 0.000375515 0.000913978 0.002211498 8 1 0.001215296 0.000536857 0.000951465 9 7 -0.001770402 -0.001689913 -0.003994885 10 1 -0.000113915 0.000147631 0.000870292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994885 RMS 0.001227635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003856282 RMS 0.001056464 Search for a local minimum. Step number 8 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.62D-05 DEPred=-2.52D-04 R= 1.44D-01 Trust test= 1.44D-01 RLast= 2.20D-01 DXMaxT set to 1.02D+00 ITU= 0 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00735 0.01612 0.02050 0.03689 Eigenvalues --- 0.05311 0.07563 0.11016 0.14630 0.15125 Eigenvalues --- 0.15613 0.18173 0.21212 0.23051 0.23775 Eigenvalues --- 0.23930 0.24630 0.24870 0.26097 0.26288 Eigenvalues --- 0.31242 0.36474 0.46011 0.47520 RFO step: Lambda=-1.27930168D-04 EMin= 5.10732298D-03 Quartic linear search produced a step of -0.45846. Iteration 1 RMS(Cart)= 0.02747689 RMS(Int)= 0.00042371 Iteration 2 RMS(Cart)= 0.00051351 RMS(Int)= 0.00014701 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99561 -0.00065 0.00197 -0.00242 -0.00047 3.99514 R2 3.97012 0.00053 -0.00072 0.00140 0.00070 3.97082 R3 4.03806 -0.00036 -0.00221 -0.00375 -0.00591 4.03216 R4 3.21212 0.00075 0.00610 -0.00582 0.00028 3.21239 R5 4.05174 -0.00098 0.00014 -0.00177 -0.00162 4.05012 R6 3.19825 0.00181 -0.00218 0.00081 -0.00141 3.19685 R7 3.98392 -0.00031 0.00067 0.00020 0.00082 3.98473 R8 1.91000 0.00111 -0.00079 0.00188 0.00109 1.91109 R9 2.61856 0.00386 -0.00215 0.00882 0.00669 2.62525 R10 1.91488 -0.00076 -0.00076 -0.00063 -0.00139 1.91350 A1 1.86552 0.00133 -0.00036 0.00473 0.00444 1.86996 A2 1.90901 0.00048 0.00125 -0.00107 0.00046 1.90948 A3 1.97455 -0.00192 -0.00239 -0.00627 -0.00839 1.96615 A4 1.96085 0.00054 -0.00209 0.00251 0.00043 1.96129 A5 1.90192 -0.00056 -0.00224 0.00507 0.00290 1.90482 A6 1.87168 -0.00005 0.00049 -0.00012 0.00056 1.87224 A7 2.03172 -0.00076 0.00393 0.00157 0.00550 2.03722 A8 2.20328 -0.00031 0.00488 -0.00549 -0.00027 2.20301 A9 1.94327 0.00139 0.00555 0.00844 0.01405 1.95732 A10 2.19084 0.00022 0.00033 0.00085 0.00121 2.19206 A11 2.02052 0.00018 0.00103 0.00384 0.00469 2.02521 A12 1.95407 -0.00005 -0.00102 0.00670 0.00560 1.95967 D1 -1.55108 -0.00133 -0.02026 -0.00924 -0.02991 -1.58099 D2 1.45212 0.00011 0.02918 -0.00679 0.02233 1.47446 D3 1.71414 -0.00087 -0.03558 0.00399 -0.03173 1.68241 D4 -1.57662 0.00021 0.02161 -0.00204 0.01927 -1.55735 D5 1.01949 0.00094 0.02208 0.02444 0.04635 1.06584 D6 1.71096 -0.00006 -0.03011 0.00027 -0.02980 1.68115 D7 1.09656 0.00040 0.00155 0.00823 0.00963 1.10619 D8 -1.52488 -0.00071 -0.03647 -0.00483 -0.04141 -1.56629 D9 -1.61847 0.00136 0.01402 0.01534 0.02922 -1.58925 D10 1.47091 0.00111 0.04498 0.00518 0.05019 1.52110 D11 -1.14270 0.00035 0.04401 -0.01977 0.02415 -1.11855 D12 -1.17241 0.00055 0.00889 -0.00586 0.00302 -1.16939 D13 2.49718 -0.00021 0.00792 -0.03080 -0.02302 2.47416 Item Value Threshold Converged? Maximum Force 0.003856 0.000015 NO RMS Force 0.001056 0.000010 NO Maximum Displacement 0.071124 0.000060 NO RMS Displacement 0.027567 0.000040 NO Predicted change in Energy=-1.667790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.036101 -2.303291 0.360323 2 16 0 -1.656376 -1.313262 -0.569261 3 16 0 -2.142824 0.444412 0.538318 4 16 0 1.307802 1.891414 -0.460920 5 16 0 2.216098 0.224570 0.534098 6 16 0 1.726456 -1.547532 -0.498485 7 7 0 -0.166344 2.334847 0.240580 8 1 0 -0.134422 2.664081 1.196261 9 7 0 -1.419542 1.843052 -0.102318 10 1 0 -1.679913 2.083415 -1.050868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.114136 0.000000 3 S 3.466963 2.133725 0.000000 4 S 4.480633 4.366697 3.872869 0.000000 5 S 3.390086 4.310265 4.364464 2.143230 0.000000 6 S 2.101269 3.391672 4.473714 3.464539 2.108630 7 N 4.641511 4.023026 2.751157 1.691698 3.196162 8 H 5.038179 4.610063 3.064882 2.328792 3.451756 9 N 4.395464 3.199445 1.699925 2.751243 4.030185 10 H 4.892521 3.430731 2.329406 3.051450 4.598514 6 7 8 9 10 6 S 0.000000 7 N 4.381982 0.000000 8 H 4.906395 1.011306 0.000000 9 N 4.642230 1.389225 2.002981 0.000000 10 H 5.009216 2.005479 2.788424 1.012578 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 -1.016605 -1.983668 0.416854 2 16 0 -2.091247 -0.455213 -0.572358 3 16 0 -1.839332 1.383666 0.480184 4 16 0 1.911645 1.287250 -0.478977 5 16 0 2.061342 -0.571822 0.576898 6 16 0 0.909562 -2.028708 -0.421705 7 7 0 0.734174 2.308386 0.178810 8 1 0 0.886473 2.626971 1.126465 9 7 0 -0.607450 2.351944 -0.179095 10 1 0 -0.739393 2.646647 -1.138811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8351049 0.8088840 0.4476838 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.6974217350 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.15D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.889716 0.000115 -0.000346 -0.456515 Ang= 54.32 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.98918863 A.U. after 15 cycles NFock= 15 Conv=0.38D-09 -V/T= 2.0014 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 -0.000803094 0.000378984 -0.000252666 2 16 0.000670007 -0.000370685 0.000135120 3 16 0.000014714 0.000610927 0.000321775 4 16 0.000625326 -0.000830965 -0.000062354 5 16 -0.000305529 0.000389513 -0.000469080 6 16 0.000413494 0.000022639 0.000017873 7 7 -0.001240634 0.000567537 0.000258088 8 1 0.000189757 -0.000058609 0.000285570 9 7 0.000001979 -0.000798714 -0.000647115 10 1 0.000433981 0.000089373 0.000412789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240634 RMS 0.000487464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712938 RMS 0.000309992 Search for a local minimum. Step number 9 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.74D-04 DEPred=-1.67D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.7116D+00 3.3650D-01 Trust test= 1.04D+00 RLast= 1.12D-01 DXMaxT set to 1.02D+00 ITU= 1 0 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.00805 0.01609 0.02023 0.04074 Eigenvalues --- 0.05008 0.07595 0.11302 0.13072 0.15390 Eigenvalues --- 0.15618 0.18343 0.21401 0.22610 0.23726 Eigenvalues --- 0.24092 0.24391 0.24894 0.26022 0.26239 Eigenvalues --- 0.32618 0.36546 0.45947 0.47395 RFO step: Lambda=-3.14192852D-05 EMin= 5.39324175D-03 Quartic linear search produced a step of 0.05388. Iteration 1 RMS(Cart)= 0.00710686 RMS(Int)= 0.00005583 Iteration 2 RMS(Cart)= 0.00004391 RMS(Int)= 0.00002209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99514 -0.00071 -0.00003 -0.00437 -0.00439 3.99074 R2 3.97082 0.00022 0.00004 0.00164 0.00168 3.97250 R3 4.03216 0.00020 -0.00032 0.00242 0.00211 4.03426 R4 3.21239 -0.00045 0.00001 -0.00447 -0.00445 3.20794 R5 4.05012 -0.00061 -0.00009 -0.00268 -0.00276 4.04735 R6 3.19685 0.00068 -0.00008 0.00359 0.00352 3.20037 R7 3.98473 -0.00019 0.00004 -0.00089 -0.00085 3.98389 R8 1.91109 0.00026 0.00006 0.00096 0.00101 1.91211 R9 2.62525 -0.00042 0.00036 -0.00079 -0.00042 2.62483 R10 1.91350 -0.00048 -0.00007 -0.00081 -0.00089 1.91261 A1 1.86996 0.00008 0.00024 0.00128 0.00150 1.87146 A2 1.90948 0.00015 0.00003 -0.00055 -0.00053 1.90894 A3 1.96615 -0.00025 -0.00045 -0.00280 -0.00325 1.96290 A4 1.96129 0.00022 0.00002 0.00252 0.00254 1.96382 A5 1.90482 0.00012 0.00016 0.00348 0.00362 1.90845 A6 1.87224 -0.00021 0.00003 -0.00095 -0.00093 1.87131 A7 2.03722 0.00005 0.00030 -0.00255 -0.00233 2.03489 A8 2.20301 -0.00042 -0.00001 -0.00510 -0.00518 2.19783 A9 1.95732 0.00033 0.00076 -0.00042 0.00027 1.95759 A10 2.19206 0.00013 0.00007 0.00057 0.00062 2.19268 A11 2.02521 0.00032 0.00025 0.00245 0.00270 2.02790 A12 1.95967 -0.00038 0.00030 -0.00265 -0.00236 1.95731 D1 -1.58099 -0.00036 -0.00161 -0.00452 -0.00612 -1.58711 D2 1.47446 -0.00017 0.00120 -0.00282 -0.00162 1.47283 D3 1.68241 0.00000 -0.00171 0.00227 0.00055 1.68296 D4 -1.55735 -0.00015 0.00104 -0.00402 -0.00298 -1.56033 D5 1.06584 -0.00010 0.00250 -0.00391 -0.00141 1.06443 D6 1.68115 0.00021 -0.00161 0.00024 -0.00137 1.67979 D7 1.10619 -0.00006 0.00052 -0.02124 -0.02071 1.08548 D8 -1.56629 -0.00003 -0.00223 -0.00035 -0.00259 -1.56889 D9 -1.58925 0.00036 0.00157 0.00701 0.00860 -1.58065 D10 1.52110 0.00018 0.00270 0.00329 0.00600 1.52710 D11 -1.11855 -0.00005 0.00130 0.00193 0.00323 -1.11531 D12 -1.16939 0.00026 0.00016 0.02380 0.02395 -1.14543 D13 2.47416 0.00004 -0.00124 0.02243 0.02119 2.49534 Item Value Threshold Converged? Maximum Force 0.000713 0.000015 NO RMS Force 0.000310 0.000010 NO Maximum Displacement 0.027166 0.000060 NO RMS Displacement 0.007104 0.000040 NO Predicted change in Energy=-1.613111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.037688 -2.296852 0.364715 2 16 0 -1.654213 -1.309700 -0.569162 3 16 0 -2.145241 0.448465 0.537765 4 16 0 1.304736 1.891270 -0.463764 5 16 0 2.218602 0.227015 0.527332 6 16 0 1.728862 -1.549981 -0.495836 7 7 0 -0.169102 2.336724 0.241587 8 1 0 -0.134734 2.649706 1.203193 9 7 0 -1.420399 1.842792 -0.104264 10 1 0 -1.675987 2.082266 -1.053838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.111811 0.000000 3 S 3.465328 2.134840 0.000000 4 S 4.475360 4.360355 3.871316 0.000000 5 S 3.389276 4.308420 4.369471 2.141767 0.000000 6 S 2.102156 3.392389 4.480044 3.467437 2.108182 7 N 4.637074 4.019860 2.749249 1.693561 3.199007 8 H 5.018057 4.596407 3.054569 2.329388 3.444475 9 N 4.389588 3.195154 1.697570 2.749173 4.031373 10 H 4.886000 3.426489 2.328670 3.044566 4.594549 6 7 8 9 10 6 S 0.000000 7 N 4.387770 0.000000 8 H 4.898679 1.011843 0.000000 9 N 4.645651 1.389002 2.003369 0.000000 10 H 5.009749 2.003392 2.791351 1.012110 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.697236 -2.112879 0.419102 2 16 0 -1.992038 -0.772700 -0.574455 3 16 0 -2.033825 1.083753 0.478815 4 16 0 1.685999 1.567282 -0.478368 5 16 0 2.127345 -0.245963 0.572594 6 16 0 1.215057 -1.867507 -0.418747 7 7 0 0.364448 2.394818 0.182568 8 1 0 0.462621 2.716230 1.136970 9 7 0 -0.965987 2.227364 -0.179683 10 1 0 -1.136669 2.496711 -1.140248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352947 0.8093227 0.4477838 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8876737538 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.15D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996972 0.000172 0.000095 -0.077764 Ang= 8.92 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.98920603 A.U. after 13 cycles NFock= 13 Conv=0.43D-09 -V/T= 2.0014 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 -0.000492098 -0.000003542 -0.000087900 2 16 0.000403240 -0.000367550 0.000135614 3 16 -0.000165408 0.000033583 0.000202889 4 16 0.000728258 -0.000503125 -0.000100984 5 16 -0.000232890 0.000364938 -0.000180502 6 16 0.000170007 0.000095468 -0.000117496 7 7 -0.000468084 0.000314947 0.000440983 8 1 0.000027990 0.000024889 -0.000089686 9 7 -0.000045732 -0.000158786 -0.000351630 10 1 0.000074717 0.000199177 0.000148712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728258 RMS 0.000285288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601864 RMS 0.000178203 Search for a local minimum. Step number 10 out of a maximum of 45 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 5 6 7 8 9 10 DE= -1.74D-05 DEPred=-1.61D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 1.7116D+00 1.2656D-01 Trust test= 1.08D+00 RLast= 4.22D-02 DXMaxT set to 1.02D+00 ITU= 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00633 0.00660 0.01585 0.02076 0.04282 Eigenvalues --- 0.05270 0.07553 0.11269 0.11494 0.15446 Eigenvalues --- 0.15864 0.18213 0.20262 0.22301 0.23638 Eigenvalues --- 0.24305 0.24682 0.24927 0.26125 0.27029 Eigenvalues --- 0.32169 0.36361 0.46284 0.47672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.85706048D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10576 -0.10576 Iteration 1 RMS(Cart)= 0.00380070 RMS(Int)= 0.00003237 Iteration 2 RMS(Cart)= 0.00002416 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99074 -0.00041 -0.00046 -0.00333 -0.00380 3.98695 R2 3.97250 0.00024 0.00018 0.00170 0.00187 3.97437 R3 4.03426 0.00023 0.00022 0.00209 0.00232 4.03658 R4 3.20794 0.00024 -0.00047 -0.00144 -0.00190 3.20604 R5 4.04735 -0.00042 -0.00029 -0.00300 -0.00330 4.04406 R6 3.20037 0.00060 0.00037 0.00337 0.00374 3.20411 R7 3.98389 0.00005 -0.00009 -0.00029 -0.00038 3.98350 R8 1.91211 -0.00008 0.00011 0.00023 0.00033 1.91244 R9 2.62483 0.00012 -0.00004 0.00053 0.00049 2.62532 R10 1.91261 -0.00011 -0.00009 -0.00044 -0.00053 1.91208 A1 1.87146 -0.00012 0.00016 -0.00012 0.00004 1.87150 A2 1.90894 0.00012 -0.00006 0.00087 0.00081 1.90975 A3 1.96290 0.00008 -0.00034 0.00035 0.00002 1.96291 A4 1.96382 -0.00006 0.00027 0.00029 0.00057 1.96439 A5 1.90845 0.00010 0.00038 0.00113 0.00152 1.90996 A6 1.87131 0.00009 -0.00010 -0.00012 -0.00022 1.87109 A7 2.03489 0.00003 -0.00025 -0.00132 -0.00160 2.03329 A8 2.19783 -0.00016 -0.00055 -0.00227 -0.00283 2.19500 A9 1.95759 0.00011 0.00003 -0.00018 -0.00019 1.95741 A10 2.19268 -0.00002 0.00007 0.00223 0.00226 2.19494 A11 2.02790 0.00019 0.00029 0.00447 0.00470 2.03260 A12 1.95731 -0.00014 -0.00025 0.00106 0.00076 1.95807 D1 -1.58711 0.00006 -0.00065 0.00231 0.00166 -1.58545 D2 1.47283 -0.00004 -0.00017 -0.00057 -0.00074 1.47209 D3 1.68296 -0.00001 0.00006 -0.00115 -0.00108 1.68188 D4 -1.56033 0.00003 -0.00032 -0.00321 -0.00355 -1.56388 D5 1.06443 0.00007 -0.00015 0.01490 0.01477 1.07921 D6 1.67979 0.00002 -0.00014 0.00066 0.00052 1.68030 D7 1.08548 0.00002 -0.00219 -0.00438 -0.00656 1.07892 D8 -1.56889 0.00001 -0.00027 0.00495 0.00466 -1.56423 D9 -1.58065 -0.00013 0.00091 -0.00221 -0.00130 -1.58195 D10 1.52710 0.00003 0.00063 -0.00046 0.00018 1.52728 D11 -1.11531 -0.00010 0.00034 -0.01880 -0.01845 -1.13376 D12 -1.14543 0.00004 0.00253 0.00875 0.01128 -1.13415 D13 2.49534 -0.00009 0.00224 -0.00958 -0.00735 2.48799 Item Value Threshold Converged? Maximum Force 0.000602 0.000015 NO RMS Force 0.000178 0.000010 NO Maximum Displacement 0.014333 0.000060 NO RMS Displacement 0.003801 0.000040 NO Predicted change in Energy=-5.694694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.037869 -2.298249 0.365645 2 16 0 -1.653012 -1.312682 -0.567757 3 16 0 -2.144237 0.448568 0.536542 4 16 0 1.306829 1.891145 -0.463878 5 16 0 2.217197 0.227252 0.527277 6 16 0 1.729471 -1.550569 -0.495002 7 7 0 -0.169192 2.339197 0.240015 8 1 0 -0.135065 2.646536 1.203634 9 7 0 -1.418664 1.840654 -0.106860 10 1 0 -1.680622 2.089851 -1.051888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109803 0.000000 3 S 3.465689 2.136066 0.000000 4 S 4.477426 4.363021 3.871915 0.000000 5 S 3.389632 4.306856 4.367055 2.140023 0.000000 6 S 2.103148 3.391618 4.479536 3.467706 2.107980 7 N 4.641006 4.023734 2.750129 1.695540 3.199638 8 H 5.016231 4.595366 3.051696 2.330294 3.441443 9 N 4.388665 3.195445 1.696562 2.749241 4.027987 10 H 4.895248 3.436913 2.330634 3.051246 4.599568 6 7 8 9 10 6 S 0.000000 7 N 4.390382 0.000000 8 H 4.896688 1.012020 0.000000 9 N 4.643469 1.389261 2.003613 0.000000 10 H 5.019114 2.003898 2.790345 1.011830 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.830346 -2.065296 0.418867 2 16 0 -2.036944 -0.647398 -0.573581 3 16 0 -1.960646 1.210361 0.477936 4 16 0 1.783364 1.457824 -0.477507 5 16 0 2.105912 -0.378767 0.572537 6 16 0 1.094745 -1.940313 -0.418771 7 7 0 0.515436 2.369992 0.182161 8 1 0 0.631558 2.678858 1.138875 9 7 0 -0.822591 2.282147 -0.181177 10 1 0 -0.978816 2.573594 -1.137447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8350692 0.8094613 0.4476903 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8625860552 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.16D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 0.000047 0.000097 0.031585 Ang= 3.62 deg. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2499.98920957 A.U. after 11 cycles NFock= 11 Conv=0.61D-09 -V/T= 2.0014 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 -0.000209050 -0.000037871 0.000041806 2 16 0.000125018 -0.000265380 -0.000101277 3 16 0.000025267 0.000223034 0.000083362 4 16 0.000337237 -0.000254248 -0.000051346 5 16 -0.000121628 0.000334799 0.000009542 6 16 0.000039645 0.000036404 -0.000143493 7 7 -0.000416733 -0.000102045 0.000209907 8 1 0.000049769 -0.000031847 -0.000148789 9 7 0.000133140 0.000138954 0.000113070 10 1 0.000037335 -0.000041798 -0.000012782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416733 RMS 0.000167222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308133 RMS 0.000110035 Search for a local minimum. Step number 11 out of a maximum of 45 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 5 6 7 8 9 10 11 DE= -3.54D-06 DEPred=-5.69D-06 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.7116D+00 9.0890D-02 Trust test= 6.22D-01 RLast= 3.03D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00640 0.00759 0.01603 0.02076 0.04358 Eigenvalues --- 0.05431 0.07583 0.09429 0.11312 0.15586 Eigenvalues --- 0.15751 0.17505 0.20050 0.22195 0.23829 Eigenvalues --- 0.24172 0.24554 0.24984 0.26099 0.27595 Eigenvalues --- 0.31925 0.37577 0.46747 0.47826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-9.65294991D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04529 0.01525 -0.06054 Iteration 1 RMS(Cart)= 0.00089817 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98695 -0.00014 -0.00044 -0.00094 -0.00138 3.98557 R2 3.97437 0.00014 0.00019 0.00081 0.00100 3.97537 R3 4.03658 0.00023 0.00023 0.00166 0.00190 4.03847 R4 3.20604 -0.00005 -0.00036 -0.00032 -0.00067 3.20537 R5 4.04406 -0.00031 -0.00032 -0.00167 -0.00199 4.04207 R6 3.20411 0.00019 0.00038 0.00127 0.00166 3.20576 R7 3.98350 0.00011 -0.00007 0.00025 0.00018 3.98369 R8 1.91244 -0.00015 0.00008 -0.00021 -0.00013 1.91231 R9 2.62532 -0.00024 0.00000 -0.00031 -0.00032 2.62501 R10 1.91208 -0.00001 -0.00008 -0.00002 -0.00010 1.91198 A1 1.87150 -0.00008 0.00009 -0.00037 -0.00027 1.87123 A2 1.90975 -0.00011 0.00000 -0.00001 -0.00001 1.90974 A3 1.96291 0.00003 -0.00020 0.00057 0.00038 1.96329 A4 1.96439 -0.00015 0.00018 -0.00074 -0.00056 1.96383 A5 1.90996 -0.00008 0.00029 -0.00060 -0.00031 1.90965 A6 1.87109 0.00009 -0.00007 0.00016 0.00009 1.87118 A7 2.03329 -0.00007 -0.00021 -0.00058 -0.00080 2.03249 A8 2.19500 0.00005 -0.00044 -0.00003 -0.00048 2.19453 A9 1.95741 0.00004 0.00001 0.00038 0.00038 1.95779 A10 2.19494 0.00005 0.00014 0.00006 0.00020 2.19514 A11 2.03260 -0.00003 0.00038 -0.00031 0.00006 2.03266 A12 1.95807 -0.00003 -0.00011 -0.00056 -0.00067 1.95740 D1 -1.58545 0.00008 -0.00030 0.00129 0.00100 -1.58445 D2 1.47209 0.00003 -0.00013 0.00003 -0.00011 1.47198 D3 1.68188 0.00003 -0.00002 0.00000 -0.00002 1.68187 D4 -1.56388 0.00000 -0.00034 -0.00004 -0.00038 -1.56426 D5 1.07921 -0.00004 0.00058 -0.00213 -0.00155 1.07766 D6 1.68030 0.00004 -0.00006 0.00120 0.00114 1.68144 D7 1.07892 -0.00001 -0.00155 -0.00032 -0.00187 1.07706 D8 -1.56423 -0.00007 0.00005 0.00013 0.00018 -1.56405 D9 -1.58195 -0.00013 0.00046 -0.00168 -0.00122 -1.58317 D10 1.52728 0.00000 0.00037 -0.00069 -0.00032 1.52696 D11 -1.13376 0.00004 -0.00064 0.00128 0.00064 -1.13312 D12 -1.13415 -0.00003 0.00196 -0.00003 0.00193 -1.13222 D13 2.48799 0.00001 0.00095 0.00194 0.00289 2.49088 Item Value Threshold Converged? Maximum Force 0.000308 0.000015 NO RMS Force 0.000110 0.000010 NO Maximum Displacement 0.002116 0.000060 NO RMS Displacement 0.000898 0.000040 NO Predicted change in Energy=-1.239390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038313 -2.298731 0.365358 2 16 0 -1.653002 -1.313553 -0.567593 3 16 0 -2.143840 0.448973 0.536782 4 16 0 1.307115 1.890958 -0.464368 5 16 0 2.216077 0.228156 0.527634 6 16 0 1.729106 -1.549662 -0.495208 7 7 0 -0.169461 2.339775 0.239989 8 1 0 -0.134530 2.645814 1.203922 9 7 0 -1.418621 1.840780 -0.106684 10 1 0 -1.679696 2.089196 -1.052105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109074 0.000000 3 S 3.465906 2.137069 0.000000 4 S 4.477959 4.363695 3.871784 0.000000 5 S 3.390245 4.306525 4.365515 2.138970 0.000000 6 S 2.103674 3.391111 4.478755 3.466539 2.108075 7 N 4.642053 4.024909 2.749798 1.696417 3.198822 8 H 5.016072 4.595717 3.050986 2.330523 3.439156 9 N 4.389035 3.196434 1.696206 2.749562 4.026655 10 H 4.894614 3.437174 2.330305 3.050537 4.597401 6 7 8 9 10 6 S 0.000000 7 N 4.390078 0.000000 8 H 4.895120 1.011952 0.000000 9 N 4.642653 1.389093 2.003661 0.000000 10 H 5.017106 2.003275 2.790523 1.011777 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.903898 -2.034847 0.418723 2 16 0 -2.058842 -0.575466 -0.573499 3 16 0 -1.915690 1.279558 0.477909 4 16 0 1.834544 1.392844 -0.477925 5 16 0 2.090413 -0.452434 0.573108 6 16 0 1.025057 -1.977336 -0.418696 7 7 0 0.599602 2.350594 0.181973 8 1 0 0.726862 2.653730 1.139031 9 7 0 -0.740541 2.309915 -0.181262 10 1 0 -0.885639 2.605599 -1.137928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8351179 0.8095092 0.4477387 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8843811973 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.16D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.000057 0.000028 0.017791 Ang= 2.04 deg. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2499.98921376 A.U. after 10 cycles NFock= 10 Conv=0.95D-09 -V/T= 2.0014 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 -0.000069133 -0.000015661 0.000031819 2 16 0.000041238 -0.000121684 -0.000071602 3 16 -0.000065844 0.000006987 0.000102143 4 16 0.000092046 -0.000100176 0.000060816 5 16 -0.000061770 0.000221719 0.000012307 6 16 0.000002436 -0.000037697 -0.000089719 7 7 -0.000089331 -0.000105845 0.000040946 8 1 0.000010179 -0.000023915 -0.000087660 9 7 0.000183521 0.000193357 0.000047101 10 1 -0.000043343 -0.000017086 -0.000046151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221719 RMS 0.000088337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176000 RMS 0.000060405 Search for a local minimum. Step number 12 out of a maximum of 45 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 5 6 7 8 9 10 11 12 DE= -4.19D-06 DEPred=-1.24D-06 R= 3.38D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-03 DXNew= 1.7116D+00 1.8579D-02 Trust test= 3.38D+00 RLast= 6.19D-03 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00650 0.00747 0.01599 0.02072 0.04433 Eigenvalues --- 0.05205 0.07624 0.08926 0.11412 0.14447 Eigenvalues --- 0.15704 0.16359 0.20577 0.22356 0.23529 Eigenvalues --- 0.24302 0.24503 0.24966 0.25902 0.26299 Eigenvalues --- 0.33445 0.37705 0.45834 0.48247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.16976335D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50085 -0.49359 -0.07036 0.06310 Iteration 1 RMS(Cart)= 0.00063249 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98557 -0.00003 -0.00044 -0.00021 -0.00065 3.98492 R2 3.97537 0.00006 0.00041 0.00020 0.00061 3.97598 R3 4.03847 0.00012 0.00083 0.00036 0.00119 4.03967 R4 3.20537 0.00011 -0.00007 0.00061 0.00054 3.20591 R5 4.04207 -0.00018 -0.00085 -0.00078 -0.00162 4.04044 R6 3.20576 -0.00002 0.00064 -0.00015 0.00048 3.20625 R7 3.98369 0.00010 0.00014 0.00041 0.00055 3.98423 R8 1.91231 -0.00009 -0.00013 -0.00010 -0.00022 1.91209 R9 2.62501 -0.00012 -0.00013 -0.00048 -0.00061 2.62439 R10 1.91198 0.00005 0.00000 0.00009 0.00010 1.91208 A1 1.87123 -0.00002 -0.00023 0.00004 -0.00019 1.87104 A2 1.90974 -0.00007 0.00004 -0.00024 -0.00020 1.90954 A3 1.96329 -0.00002 0.00039 -0.00031 0.00008 1.96337 A4 1.96383 -0.00007 -0.00044 -0.00013 -0.00057 1.96326 A5 1.90965 -0.00003 -0.00037 0.00001 -0.00036 1.90929 A6 1.87118 0.00003 0.00010 -0.00010 0.00000 1.87118 A7 2.03249 -0.00005 -0.00027 -0.00025 -0.00050 2.03199 A8 2.19453 0.00008 0.00007 0.00018 0.00025 2.19477 A9 1.95779 -0.00002 0.00017 -0.00003 0.00015 1.95794 A10 2.19514 0.00000 0.00008 -0.00010 -0.00002 2.19512 A11 2.03266 -0.00004 -0.00011 -0.00015 -0.00026 2.03240 A12 1.95740 0.00004 -0.00018 0.00055 0.00037 1.95777 D1 -1.58445 0.00003 0.00090 -0.00029 0.00061 -1.58384 D2 1.47198 0.00002 0.00004 0.00004 0.00008 1.47207 D3 1.68187 0.00001 -0.00005 0.00003 -0.00002 1.68185 D4 -1.56426 0.00000 -0.00003 -0.00003 -0.00006 -1.56432 D5 1.07766 0.00001 -0.00058 0.00084 0.00026 1.07792 D6 1.68144 0.00000 0.00066 0.00000 0.00066 1.68210 D7 1.07706 0.00000 0.00032 -0.00063 -0.00031 1.07675 D8 -1.56405 -0.00003 0.00029 -0.00035 -0.00006 -1.56411 D9 -1.58317 -0.00007 -0.00116 0.00007 -0.00109 -1.58426 D10 1.52696 0.00000 -0.00054 0.00036 -0.00018 1.52678 D11 -1.13312 0.00001 -0.00002 -0.00032 -0.00034 -1.13347 D12 -1.13222 -0.00002 -0.00046 0.00068 0.00022 -1.13200 D13 2.49088 0.00000 0.00006 0.00000 0.00005 2.49093 Item Value Threshold Converged? Maximum Force 0.000176 0.000015 NO RMS Force 0.000060 0.000010 NO Maximum Displacement 0.001533 0.000060 NO RMS Displacement 0.000633 0.000040 NO Predicted change in Energy=-4.276709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038556 -2.299109 0.365112 2 16 0 -1.653095 -1.314254 -0.567659 3 16 0 -2.143609 0.448911 0.537061 4 16 0 1.307550 1.890799 -0.464495 5 16 0 2.215266 0.228882 0.528279 6 16 0 1.728856 -1.548988 -0.495336 7 7 0 -0.169339 2.339701 0.239765 8 1 0 -0.134047 2.645556 1.203620 9 7 0 -1.418294 1.840908 -0.106642 10 1 0 -1.679896 2.089300 -1.051978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108729 0.000000 3 S 3.465895 2.137700 0.000000 4 S 4.478346 4.364450 3.872035 0.000000 5 S 3.390734 4.306572 4.364434 2.138111 0.000000 6 S 2.103995 3.390858 4.478105 3.465629 2.108365 7 N 4.642346 4.025525 2.749766 1.696672 3.197677 8 H 5.016167 4.596197 3.050884 2.330336 3.437393 9 N 4.389302 3.197298 1.696494 2.749686 4.025483 10 H 4.894923 3.437944 2.330440 3.051127 4.596809 6 7 8 9 10 6 S 0.000000 7 N 4.389239 0.000000 8 H 4.893982 1.011834 0.000000 9 N 4.641878 1.388769 2.003381 0.000000 10 H 5.016630 2.003268 2.790483 1.011828 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963497 -2.007737 0.418597 2 16 0 -2.075136 -0.515518 -0.573512 3 16 0 -1.877070 1.335057 0.478106 4 16 0 1.875013 1.338036 -0.478200 5 16 0 2.075829 -0.512572 0.573675 6 16 0 0.966688 -2.005914 -0.418766 7 7 0 0.668455 2.331839 0.181550 8 1 0 0.804837 2.630866 1.138520 9 7 0 -0.672049 2.330586 -0.181394 10 1 0 -0.808926 2.630515 -1.138004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352337 0.8094435 0.4477771 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8925706438 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.15D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.000034 0.000014 0.014647 Ang= 1.68 deg. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2499.98921553 A.U. after 10 cycles NFock= 10 Conv=0.68D-09 -V/T= 2.0014 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 0.000010680 0.000011879 0.000001822 2 16 -0.000003823 -0.000015949 -0.000024907 3 16 -0.000011819 0.000007713 0.000010945 4 16 0.000004862 -0.000013708 0.000056011 5 16 -0.000010416 0.000089315 -0.000002268 6 16 -0.000017748 -0.000064019 -0.000023063 7 7 0.000042706 -0.000034873 -0.000034296 8 1 -0.000001491 0.000010565 0.000003764 9 7 0.000007037 0.000027762 0.000015048 10 1 -0.000019987 -0.000018684 -0.000003055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089315 RMS 0.000028285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062838 RMS 0.000019176 Search for a local minimum. Step number 13 out of a maximum of 45 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 5 6 7 8 9 10 11 12 13 DE= -1.77D-06 DEPred=-4.28D-07 R= 4.13D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-03 DXNew= 1.7116D+00 9.2709D-03 Trust test= 4.13D+00 RLast= 3.09D-03 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00642 0.00773 0.01603 0.02069 0.04430 Eigenvalues --- 0.05505 0.07465 0.07891 0.11412 0.13269 Eigenvalues --- 0.15646 0.16394 0.20651 0.22082 0.22741 Eigenvalues --- 0.24353 0.24818 0.24980 0.26149 0.26274 Eigenvalues --- 0.33147 0.37998 0.46254 0.48516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.15157871D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15097 -0.16982 -0.00794 0.01700 0.00979 Iteration 1 RMS(Cart)= 0.00030709 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98492 0.00001 0.00007 -0.00007 0.00000 3.98492 R2 3.97598 -0.00001 0.00001 -0.00001 0.00000 3.97597 R3 4.03967 0.00002 0.00006 0.00007 0.00013 4.03980 R4 3.20591 0.00001 0.00019 -0.00006 0.00013 3.20604 R5 4.04044 -0.00005 -0.00009 -0.00027 -0.00036 4.04008 R6 3.20625 -0.00003 -0.00009 -0.00002 -0.00012 3.20613 R7 3.98423 0.00006 0.00010 0.00028 0.00037 3.98461 R8 1.91209 0.00001 -0.00005 0.00003 -0.00002 1.91207 R9 2.62439 0.00002 -0.00010 0.00003 -0.00006 2.62433 R10 1.91208 0.00000 0.00004 -0.00003 0.00001 1.91208 A1 1.87104 0.00002 -0.00004 0.00005 0.00001 1.87105 A2 1.90954 -0.00002 -0.00005 -0.00012 -0.00017 1.90937 A3 1.96337 -0.00001 0.00004 -0.00013 -0.00010 1.96328 A4 1.96326 -0.00001 -0.00012 0.00006 -0.00006 1.96320 A5 1.90929 0.00001 -0.00012 0.00015 0.00003 1.90932 A6 1.87118 -0.00001 0.00001 -0.00001 0.00000 1.87118 A7 2.03199 -0.00001 0.00000 0.00006 0.00007 2.03206 A8 2.19477 0.00003 0.00017 0.00013 0.00031 2.19508 A9 1.95794 -0.00001 0.00002 0.00007 0.00009 1.95803 A10 2.19512 0.00001 -0.00007 0.00006 -0.00001 2.19511 A11 2.03240 -0.00003 -0.00019 -0.00011 -0.00030 2.03210 A12 1.95777 0.00002 0.00007 0.00003 0.00010 1.95788 D1 -1.58384 -0.00001 0.00009 -0.00027 -0.00018 -1.58403 D2 1.47207 0.00000 0.00005 -0.00007 -0.00002 1.47205 D3 1.68185 0.00000 0.00002 0.00012 0.00014 1.68199 D4 -1.56432 0.00000 0.00012 0.00005 0.00017 -1.56415 D5 1.07792 0.00000 -0.00031 0.00001 -0.00031 1.07762 D6 1.68210 -0.00001 0.00008 -0.00020 -0.00012 1.68198 D7 1.07675 0.00001 0.00037 0.00076 0.00113 1.07788 D8 -1.56411 0.00001 -0.00011 0.00009 -0.00002 -1.56413 D9 -1.58426 0.00001 -0.00019 0.00027 0.00008 -1.58418 D10 1.52678 0.00000 -0.00008 -0.00006 -0.00014 1.52664 D11 -1.13347 0.00000 0.00040 0.00002 0.00042 -1.13305 D12 -1.13200 -0.00001 -0.00054 -0.00070 -0.00124 -1.13324 D13 2.49093 0.00000 -0.00006 -0.00062 -0.00068 2.49026 Item Value Threshold Converged? Maximum Force 0.000063 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.001256 0.000060 NO RMS Displacement 0.000307 0.000040 NO Predicted change in Energy=-4.876011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038675 -2.299102 0.364975 2 16 0 -1.653116 -1.314218 -0.567941 3 16 0 -2.143646 0.448777 0.537175 4 16 0 1.307662 1.890764 -0.464360 5 16 0 2.215265 0.228986 0.528338 6 16 0 1.728836 -1.549074 -0.495345 7 7 0 -0.169260 2.339472 0.239807 8 1 0 -0.133989 2.646221 1.203365 9 7 0 -1.418305 1.840885 -0.106440 10 1 0 -1.679936 2.088994 -1.051846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108731 0.000000 3 S 3.465745 2.137768 0.000000 4 S 4.478324 4.364498 3.872199 0.000000 5 S 3.390893 4.306701 4.364457 2.137919 0.000000 6 S 2.103993 3.390874 4.478127 3.465665 2.108563 7 N 4.642100 4.025387 2.749792 1.696611 3.197399 8 H 5.016792 4.596776 3.051441 2.330318 3.437685 9 N 4.389202 3.197311 1.696563 2.749816 4.025418 10 H 4.894538 3.437548 2.330306 3.051258 4.596651 6 7 8 9 10 6 S 0.000000 7 N 4.389079 0.000000 8 H 4.894511 1.011822 0.000000 9 N 4.641935 1.388736 2.003403 0.000000 10 H 5.016469 2.003309 2.790418 1.011830 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.966842 -2.006062 0.418641 2 16 0 -2.075986 -0.512114 -0.573661 3 16 0 -1.874934 1.338069 0.478220 4 16 0 1.877279 1.334893 -0.478237 5 16 0 2.075072 -0.515799 0.573673 6 16 0 0.963360 -2.007567 -0.418679 7 7 0 0.672272 2.330540 0.181411 8 1 0 0.809511 2.630234 1.138037 9 7 0 -0.668255 2.331679 -0.181318 10 1 0 -0.804820 2.631513 -1.138005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352677 0.8093955 0.4477774 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8884934067 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.15D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000001 0.000819 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2499.98921559 A.U. after 9 cycles NFock= 9 Conv=0.60D-09 -V/T= 2.0014 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 0.000018877 0.000011336 -0.000007715 2 16 -0.000004030 -0.000000224 -0.000002037 3 16 -0.000001375 0.000000894 -0.000001040 4 16 -0.000020608 -0.000008716 0.000029866 5 16 -0.000000265 0.000039287 0.000004138 6 16 -0.000018163 -0.000036501 -0.000006729 7 7 0.000041379 -0.000004199 -0.000024484 8 1 -0.000003206 -0.000000271 0.000009538 9 7 -0.000003205 0.000001447 0.000001784 10 1 -0.000009405 -0.000003052 -0.000003322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041379 RMS 0.000016108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031259 RMS 0.000009995 Search for a local minimum. Step number 14 out of a maximum of 45 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 5 6 7 8 9 10 11 12 13 14 DE= -6.06D-08 DEPred=-4.88D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.06D-03 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00661 0.00803 0.01598 0.02087 0.04465 Eigenvalues --- 0.05590 0.07652 0.07756 0.11425 0.12090 Eigenvalues --- 0.15710 0.15976 0.19378 0.21030 0.22726 Eigenvalues --- 0.24220 0.24518 0.25184 0.26189 0.27051 Eigenvalues --- 0.32126 0.38217 0.46317 0.48422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22242 -0.17453 -0.10372 0.05697 -0.00114 Iteration 1 RMS(Cart)= 0.00007338 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98492 0.00000 0.00004 -0.00003 0.00001 3.98494 R2 3.97597 -0.00002 -0.00003 -0.00006 -0.00008 3.97589 R3 4.03980 0.00000 -0.00002 0.00004 0.00002 4.03982 R4 3.20604 0.00000 0.00009 -0.00007 0.00002 3.20605 R5 4.04008 -0.00002 -0.00005 -0.00012 -0.00017 4.03991 R6 3.20613 -0.00003 -0.00009 -0.00003 -0.00013 3.20601 R7 3.98461 0.00003 0.00010 0.00012 0.00022 3.98482 R8 1.91207 0.00001 -0.00001 0.00002 0.00001 1.91208 R9 2.62433 0.00001 -0.00002 0.00005 0.00003 2.62436 R10 1.91208 0.00000 0.00001 0.00000 0.00001 1.91209 A1 1.87105 0.00001 0.00001 0.00004 0.00005 1.87110 A2 1.90937 0.00000 -0.00005 0.00000 -0.00005 1.90932 A3 1.96328 0.00000 -0.00004 0.00002 -0.00002 1.96325 A4 1.96320 0.00001 -0.00001 0.00004 0.00003 1.96323 A5 1.90932 0.00000 0.00001 -0.00001 0.00000 1.90932 A6 1.87118 -0.00001 0.00000 -0.00004 -0.00004 1.87114 A7 2.03206 0.00000 0.00003 -0.00004 0.00000 2.03206 A8 2.19508 0.00001 0.00010 -0.00003 0.00007 2.19515 A9 1.95803 -0.00001 0.00001 -0.00005 -0.00004 1.95799 A10 2.19511 -0.00001 -0.00001 0.00000 -0.00002 2.19509 A11 2.03210 -0.00001 -0.00008 0.00000 -0.00008 2.03202 A12 1.95788 0.00001 0.00008 0.00003 0.00010 1.95798 D1 -1.58403 0.00000 -0.00007 0.00001 -0.00006 -1.58409 D2 1.47205 0.00000 0.00001 -0.00002 -0.00001 1.47204 D3 1.68199 0.00000 0.00003 0.00000 0.00003 1.68202 D4 -1.56415 0.00000 0.00005 -0.00001 0.00004 -1.56411 D5 1.07762 0.00000 0.00005 0.00004 0.00009 1.07770 D6 1.68198 0.00000 -0.00006 0.00006 0.00000 1.68198 D7 1.07788 0.00000 0.00033 -0.00029 0.00004 1.07792 D8 -1.56413 0.00000 -0.00001 0.00000 -0.00001 -1.56414 D9 -1.58418 0.00001 0.00003 0.00002 0.00006 -1.58412 D10 1.52664 0.00000 -0.00002 -0.00006 -0.00008 1.52656 D11 -1.13305 0.00000 0.00002 -0.00010 -0.00008 -1.13312 D12 -1.13324 0.00000 -0.00036 0.00022 -0.00014 -1.13338 D13 2.49026 0.00000 -0.00032 0.00018 -0.00014 2.49012 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000251 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-9.919089D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038670 -2.299051 0.364950 2 16 0 -1.653116 -1.314194 -0.568002 3 16 0 -2.143636 0.448771 0.537189 4 16 0 1.307674 1.890716 -0.464314 5 16 0 2.215263 0.229045 0.528381 6 16 0 1.728858 -1.549142 -0.495329 7 7 0 -0.169210 2.339428 0.239773 8 1 0 -0.133955 2.646247 1.203315 9 7 0 -1.418303 1.840891 -0.106430 10 1 0 -1.680069 2.088995 -1.051805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108738 0.000000 3 S 3.465700 2.137780 0.000000 4 S 4.478221 4.364456 3.872177 0.000000 5 S 3.390898 4.306738 4.364442 2.137829 0.000000 6 S 2.103948 3.390904 4.478165 3.465686 2.108677 7 N 4.642004 4.025349 2.749800 1.696545 3.197299 8 H 5.016763 4.596794 3.051466 2.330259 3.437619 9 N 4.389158 3.197303 1.696571 2.749820 4.025398 10 H 4.894521 3.437512 2.330265 3.051404 4.596739 6 7 8 9 10 6 S 0.000000 7 N 4.389079 0.000000 8 H 4.894564 1.011827 0.000000 9 N 4.642002 1.388751 2.003392 0.000000 10 H 5.016621 2.003393 2.790441 1.011836 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.965321 -2.006730 0.418653 2 16 0 -2.075614 -0.513644 -0.573678 3 16 0 -1.875923 1.336670 0.478257 4 16 0 1.876257 1.336244 -0.478246 5 16 0 2.075480 -0.514185 0.573673 6 16 0 0.964835 -2.006919 -0.418664 7 7 0 0.670560 2.330985 0.181338 8 1 0 0.807606 2.630863 1.137939 9 7 0 -0.670002 2.331187 -0.181321 10 1 0 -0.806938 2.630957 -1.137981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352760 0.8093958 0.4477809 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8909046034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.15D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000004 -0.000372 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2499.98921560 A.U. after 8 cycles NFock= 8 Conv=0.78D-09 -V/T= 2.0014 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 0.000016230 0.000005158 -0.000006516 2 16 -0.000003219 0.000003061 0.000000994 3 16 0.000001564 0.000002180 -0.000003566 4 16 -0.000004080 -0.000005811 0.000005402 5 16 0.000001182 0.000015130 0.000003075 6 16 -0.000014825 -0.000018267 0.000000605 7 7 0.000010444 0.000004868 -0.000006573 8 1 -0.000003716 0.000000143 0.000004809 9 7 -0.000007002 -0.000009185 0.000001278 10 1 0.000003420 0.000002724 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018267 RMS 0.000007334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015916 RMS 0.000004389 Search for a local minimum. Step number 15 out of a maximum of 45 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 5 6 7 8 9 10 11 12 13 14 15 DE= -1.33D-08 DEPred=-9.92D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.52D-04 DXMaxT set to 1.02D+00 ITU= 0 0 1 1 1 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00667 0.00814 0.01611 0.02075 0.04471 Eigenvalues --- 0.05561 0.07127 0.07872 0.10932 0.11836 Eigenvalues --- 0.14508 0.15950 0.17257 0.21138 0.22784 Eigenvalues --- 0.23952 0.24420 0.25802 0.26082 0.26657 Eigenvalues --- 0.33386 0.38363 0.45847 0.48610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.48432 -0.52005 -0.00412 0.05893 -0.01908 Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98494 0.00000 0.00001 0.00001 0.00002 3.98496 R2 3.97589 -0.00002 -0.00005 -0.00006 -0.00010 3.97578 R3 4.03982 0.00000 0.00000 0.00001 0.00000 4.03982 R4 3.20605 0.00000 -0.00003 0.00000 -0.00003 3.20603 R5 4.03991 0.00000 -0.00004 -0.00003 -0.00008 4.03983 R6 3.20601 0.00000 -0.00004 0.00001 -0.00004 3.20597 R7 3.98482 0.00001 0.00007 0.00005 0.00013 3.98495 R8 1.91208 0.00000 0.00001 0.00000 0.00001 1.91209 R9 2.62436 0.00000 0.00003 -0.00001 0.00003 2.62438 R10 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A1 1.87110 0.00000 0.00002 0.00000 0.00003 1.87113 A2 1.90932 0.00000 -0.00001 0.00001 0.00000 1.90933 A3 1.96325 0.00000 0.00000 0.00001 0.00001 1.96326 A4 1.96323 0.00000 0.00003 0.00001 0.00004 1.96327 A5 1.90932 0.00000 0.00001 0.00001 0.00001 1.90933 A6 1.87114 0.00000 -0.00002 0.00000 -0.00002 1.87112 A7 2.03206 0.00000 0.00000 0.00003 0.00003 2.03209 A8 2.19515 0.00000 0.00001 -0.00002 -0.00001 2.19514 A9 1.95799 0.00000 -0.00002 -0.00001 -0.00004 1.95795 A10 2.19509 0.00000 0.00000 0.00002 0.00001 2.19510 A11 2.03202 0.00000 -0.00002 0.00003 0.00002 2.03203 A12 1.95798 0.00000 0.00002 -0.00003 -0.00001 1.95796 D1 -1.58409 0.00000 -0.00003 0.00001 -0.00002 -1.58411 D2 1.47204 0.00000 -0.00001 0.00003 0.00001 1.47205 D3 1.68202 0.00000 0.00001 -0.00007 -0.00006 1.68196 D4 -1.56411 0.00000 0.00001 -0.00001 0.00000 -1.56410 D5 1.07770 0.00000 0.00001 0.00002 0.00003 1.07773 D6 1.68198 0.00000 0.00000 -0.00003 -0.00003 1.68196 D7 1.07792 0.00000 -0.00004 0.00000 -0.00004 1.07788 D8 -1.56414 0.00000 0.00000 0.00000 0.00000 -1.56414 D9 -1.58412 0.00000 0.00004 -0.00001 0.00004 -1.58409 D10 1.52656 0.00000 -0.00003 0.00004 0.00001 1.52657 D11 -1.13312 0.00000 -0.00003 0.00000 -0.00002 -1.13315 D12 -1.13338 0.00000 0.00000 0.00003 0.00004 -1.13334 D13 2.49012 0.00000 0.00001 -0.00001 0.00000 2.49012 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-2.310599D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038638 -2.299015 0.364965 2 16 0 -1.653129 -1.314202 -0.567981 3 16 0 -2.143656 0.448789 0.537169 4 16 0 1.307667 1.890708 -0.464289 5 16 0 2.215282 0.229072 0.528354 6 16 0 1.728844 -1.549190 -0.495349 7 7 0 -0.169200 2.339429 0.239778 8 1 0 -0.133985 2.646224 1.203337 9 7 0 -1.418299 1.840883 -0.106441 10 1 0 -1.680051 2.089007 -1.051815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108749 0.000000 3 S 3.465715 2.137782 0.000000 4 S 4.478167 4.364460 3.872168 0.000000 5 S 3.390881 4.306767 4.364481 2.137788 0.000000 6 S 2.103894 3.390904 4.478199 3.465725 2.108745 7 N 4.641970 4.025362 2.749807 1.696525 3.197286 8 H 5.016707 4.596775 3.051439 2.330267 3.437627 9 N 4.389128 3.197300 1.696556 2.749806 4.025396 10 H 4.894511 3.437535 2.330261 3.051388 4.596728 6 7 8 9 10 6 S 0.000000 7 N 4.389116 0.000000 8 H 4.894605 1.011834 0.000000 9 N 4.642020 1.388764 2.003386 0.000000 10 H 5.016641 2.003396 2.790434 1.011836 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.964152 -2.007250 0.418677 2 16 0 -2.075342 -0.514814 -0.573652 3 16 0 -1.876686 1.335640 0.478233 4 16 0 1.875496 1.337289 -0.478226 5 16 0 2.075796 -0.513002 0.573648 6 16 0 0.965929 -2.006420 -0.418675 7 7 0 0.669260 2.331358 0.181335 8 1 0 0.806092 2.631309 1.137951 9 7 0 -0.671312 2.330799 -0.181340 10 1 0 -0.808395 2.630501 -1.138000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352753 0.8093965 0.4477793 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8912928319 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.15D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000003 -0.000280 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2499.98921561 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0014 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 0.000009730 0.000000229 -0.000002267 2 16 -0.000002623 0.000003528 -0.000000443 3 16 0.000001920 -0.000000150 -0.000001502 4 16 0.000002907 -0.000002995 -0.000002273 5 16 0.000000994 0.000004140 0.000002437 6 16 -0.000008790 -0.000005707 0.000001862 7 7 -0.000002909 0.000003874 0.000004051 8 1 -0.000000569 -0.000000973 -0.000000334 9 7 -0.000003488 -0.000003969 -0.000001990 10 1 0.000002829 0.000002023 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009730 RMS 0.000003515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008679 RMS 0.000002193 Search for a local minimum. Step number 16 out of a maximum of 45 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.05D-09 DEPred=-2.31D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.30D-04 DXMaxT set to 1.02D+00 ITU= 0 0 0 1 1 1 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00646 0.00786 0.01600 0.02080 0.04574 Eigenvalues --- 0.05731 0.06957 0.07912 0.08536 0.11794 Eigenvalues --- 0.13421 0.15965 0.16816 0.21242 0.22833 Eigenvalues --- 0.23641 0.24401 0.25250 0.26131 0.26994 Eigenvalues --- 0.35351 0.38911 0.46484 0.48931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.58911 -0.68726 0.05883 0.04646 -0.00714 Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98496 0.00000 0.00001 0.00002 0.00003 3.98498 R2 3.97578 -0.00001 -0.00005 -0.00003 -0.00008 3.97571 R3 4.03982 0.00000 0.00000 -0.00001 -0.00001 4.03981 R4 3.20603 0.00000 -0.00002 0.00000 -0.00002 3.20601 R5 4.03983 0.00000 -0.00003 0.00000 -0.00003 4.03980 R6 3.20597 0.00000 0.00000 0.00001 0.00001 3.20597 R7 3.98495 0.00000 0.00004 0.00002 0.00006 3.98501 R8 1.91209 0.00000 0.00001 0.00000 0.00000 1.91209 R9 2.62438 0.00000 0.00001 0.00000 0.00002 2.62440 R10 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A1 1.87113 0.00000 0.00001 -0.00001 0.00000 1.87113 A2 1.90933 0.00000 0.00001 0.00000 0.00001 1.90933 A3 1.96326 0.00000 0.00001 0.00000 0.00001 1.96327 A4 1.96327 0.00000 0.00002 -0.00001 0.00001 1.96327 A5 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A6 1.87112 0.00000 -0.00001 0.00001 0.00000 1.87112 A7 2.03209 0.00000 0.00001 -0.00001 0.00001 2.03209 A8 2.19514 0.00000 -0.00002 0.00000 -0.00003 2.19512 A9 1.95795 0.00000 -0.00002 0.00001 -0.00001 1.95794 A10 2.19510 0.00000 0.00001 -0.00001 0.00000 2.19510 A11 2.03203 0.00000 0.00003 0.00001 0.00003 2.03207 A12 1.95796 0.00000 -0.00002 0.00000 -0.00002 1.95795 D1 -1.58411 0.00000 0.00000 0.00000 0.00001 -1.58410 D2 1.47205 0.00000 0.00001 0.00000 0.00001 1.47206 D3 1.68196 0.00000 -0.00004 0.00002 -0.00002 1.68195 D4 -1.56410 0.00000 -0.00001 -0.00001 -0.00002 -1.56413 D5 1.07773 0.00000 0.00002 -0.00001 0.00001 1.07775 D6 1.68196 0.00000 -0.00001 -0.00001 -0.00001 1.68194 D7 1.07788 0.00000 -0.00008 -0.00001 -0.00009 1.07779 D8 -1.56414 0.00000 0.00000 -0.00001 -0.00001 -1.56415 D9 -1.58409 0.00000 0.00000 -0.00001 0.00000 -1.58409 D10 1.52657 0.00000 0.00002 0.00000 0.00002 1.52660 D11 -1.13315 0.00000 -0.00003 0.00000 -0.00002 -1.13317 D12 -1.13334 0.00000 0.00009 0.00001 0.00010 -1.13325 D13 2.49012 0.00000 0.00004 0.00001 0.00005 2.49017 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-6.400430D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038614 -2.299011 0.364981 2 16 0 -1.653132 -1.314207 -0.567958 3 16 0 -2.143652 0.448801 0.537158 4 16 0 1.307663 1.890711 -0.464290 5 16 0 2.215286 0.229092 0.528340 6 16 0 1.728816 -1.549202 -0.495356 7 7 0 -0.169202 2.339443 0.239782 8 1 0 -0.134000 2.646171 1.203363 9 7 0 -1.418298 1.840880 -0.106460 10 1 0 -1.680032 2.089027 -1.051832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108763 0.000000 3 S 3.465732 2.137777 0.000000 4 S 4.478161 4.364465 3.872154 0.000000 5 S 3.390879 4.306774 4.364480 2.137773 0.000000 6 S 2.103854 3.390880 4.478182 3.465738 2.108777 7 N 4.641980 4.025376 2.749802 1.696529 3.197285 8 H 5.016653 4.596731 3.051387 2.330274 3.437596 9 N 4.389132 3.197296 1.696546 2.749798 4.025390 10 H 4.894537 3.437566 2.330274 3.051370 4.596717 6 7 8 9 10 6 S 0.000000 7 N 4.389130 0.000000 8 H 4.894577 1.011835 0.000000 9 N 4.642007 1.388772 2.003385 0.000000 10 H 5.016635 2.003393 2.790436 1.011835 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.964680 -2.006995 0.418686 2 16 0 -2.075487 -0.514251 -0.573636 3 16 0 -1.876313 1.336159 0.478222 4 16 0 1.875860 1.336778 -0.478219 5 16 0 2.075665 -0.513559 0.573637 6 16 0 0.965349 -2.006688 -0.418685 7 7 0 0.669900 2.331184 0.181347 8 1 0 0.806775 2.631039 1.137988 9 7 0 -0.670673 2.330976 -0.181354 10 1 0 -0.807648 2.630733 -1.138011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352735 0.8094007 0.4477794 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.8920504147 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 8.15D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000137 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2499.98921561 A.U. after 7 cycles NFock= 7 Conv=0.60D-09 -V/T= 2.0014 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 0.000004038 -0.000000784 0.000000055 2 16 -0.000002346 0.000002323 -0.000001209 3 16 0.000000320 -0.000001184 -0.000000973 4 16 0.000004145 -0.000001293 -0.000001943 5 16 0.000000025 0.000000042 0.000000823 6 16 -0.000002367 -0.000000517 0.000001284 7 7 -0.000006155 0.000001553 0.000002870 8 1 0.000000484 -0.000000367 -0.000000597 9 7 0.000000831 -0.000000315 -0.000000365 10 1 0.000001025 0.000000542 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004550 RMS 0.000001124 Search for a local minimum. Step number 17 out of a maximum of 45 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.23D-09 DEPred=-6.40D-10 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.89D-04 DXMaxT set to 1.02D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00637 0.00792 0.01601 0.02089 0.04558 Eigenvalues --- 0.05749 0.06537 0.07690 0.08069 0.11664 Eigenvalues --- 0.13314 0.16193 0.16263 0.21283 0.22660 Eigenvalues --- 0.22889 0.24416 0.24903 0.26186 0.26941 Eigenvalues --- 0.33774 0.39071 0.46484 0.48616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.46185 -0.55729 0.04671 0.06245 -0.01373 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98498 0.00000 0.00001 0.00001 0.00002 3.98500 R2 3.97571 0.00000 -0.00002 -0.00001 -0.00003 3.97568 R3 4.03981 0.00000 0.00000 0.00000 -0.00001 4.03981 R4 3.20601 0.00000 -0.00001 0.00000 0.00000 3.20600 R5 4.03980 0.00000 0.00000 0.00000 -0.00001 4.03980 R6 3.20597 0.00000 0.00001 0.00001 0.00002 3.20599 R7 3.98501 0.00000 0.00001 0.00000 0.00001 3.98502 R8 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 R9 2.62440 0.00000 0.00000 -0.00001 0.00000 2.62440 R10 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A1 1.87113 0.00000 -0.00001 0.00000 0.00000 1.87113 A2 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A3 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A4 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A5 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A6 1.87112 0.00000 0.00001 0.00000 0.00000 1.87112 A7 2.03209 0.00000 0.00000 -0.00001 -0.00001 2.03209 A8 2.19512 0.00000 -0.00001 0.00000 -0.00001 2.19511 A9 1.95794 0.00000 0.00000 0.00000 0.00000 1.95794 A10 2.19510 0.00000 0.00000 0.00001 0.00000 2.19510 A11 2.03207 0.00000 0.00001 0.00000 0.00001 2.03208 A12 1.95795 0.00000 -0.00001 0.00000 -0.00001 1.95794 D1 -1.58410 0.00000 0.00000 0.00000 0.00001 -1.58410 D2 1.47206 0.00000 0.00000 0.00000 0.00000 1.47206 D3 1.68195 0.00000 0.00000 0.00000 0.00000 1.68194 D4 -1.56413 0.00000 -0.00001 0.00000 -0.00001 -1.56414 D5 1.07775 0.00000 -0.00001 0.00001 0.00000 1.07775 D6 1.68194 0.00000 0.00000 0.00000 0.00000 1.68194 D7 1.07779 0.00000 -0.00002 -0.00001 -0.00003 1.07776 D8 -1.56415 0.00000 0.00000 0.00001 0.00000 -1.56414 D9 -1.58409 0.00000 -0.00001 0.00000 -0.00001 -1.58410 D10 1.52660 0.00000 0.00001 -0.00001 0.00000 1.52660 D11 -1.13317 0.00000 0.00000 -0.00002 -0.00002 -1.13319 D12 -1.13325 0.00000 0.00003 0.00000 0.00003 -1.13321 D13 2.49017 0.00000 0.00002 -0.00001 0.00002 2.49019 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.142901D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1039 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1378 -DE/DX = 0.0 ! ! R4 R(3,9) 1.6965 -DE/DX = 0.0 ! ! R5 R(4,5) 2.1378 -DE/DX = 0.0 ! ! R6 R(4,7) 1.6965 -DE/DX = 0.0 ! ! R7 R(5,6) 2.1088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0118 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3888 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0118 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.2078 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.3968 -DE/DX = 0.0 ! ! A3 A(2,3,9) 112.487 -DE/DX = 0.0 ! ! A4 A(5,4,7) 112.4874 -DE/DX = 0.0 ! ! A5 A(4,5,6) 109.3967 -DE/DX = 0.0 ! ! A6 A(1,6,5) 107.2072 -DE/DX = 0.0 ! ! A7 A(4,7,8) 116.4304 -DE/DX = 0.0 ! ! A8 A(4,7,9) 125.771 -DE/DX = 0.0 ! ! A9 A(8,7,9) 112.1816 -DE/DX = 0.0 ! ! A10 A(3,9,7) 125.77 -DE/DX = 0.0 ! ! A11 A(3,9,10) 116.429 -DE/DX = 0.0 ! ! A12 A(7,9,10) 112.1823 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -90.7625 -DE/DX = 0.0 ! ! D2 D(2,1,6,5) 84.3429 -DE/DX = 0.0 ! ! D3 D(1,2,3,9) 96.3684 -DE/DX = 0.0 ! ! D4 D(2,3,9,7) -89.6178 -DE/DX = 0.0 ! ! D5 D(2,3,9,10) 61.7503 -DE/DX = 0.0 ! ! D6 D(7,4,5,6) 96.3683 -DE/DX = 0.0 ! ! D7 D(5,4,7,8) 61.7529 -DE/DX = 0.0 ! ! D8 D(5,4,7,9) -89.6191 -DE/DX = 0.0 ! ! D9 D(4,5,6,1) -90.7616 -DE/DX = 0.0 ! ! D10 D(4,7,9,3) 87.4676 -DE/DX = 0.0 ! ! D11 D(4,7,9,10) -64.9259 -DE/DX = 0.0 ! ! D12 D(8,7,9,3) -64.9302 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) 142.6764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038614 -2.299011 0.364981 2 16 0 -1.653132 -1.314207 -0.567958 3 16 0 -2.143652 0.448801 0.537158 4 16 0 1.307663 1.890711 -0.464290 5 16 0 2.215286 0.229092 0.528340 6 16 0 1.728816 -1.549202 -0.495356 7 7 0 -0.169202 2.339443 0.239782 8 1 0 -0.134000 2.646171 1.203363 9 7 0 -1.418298 1.840880 -0.106460 10 1 0 -1.680032 2.089027 -1.051832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108763 0.000000 3 S 3.465732 2.137777 0.000000 4 S 4.478161 4.364465 3.872154 0.000000 5 S 3.390879 4.306774 4.364480 2.137773 0.000000 6 S 2.103854 3.390880 4.478182 3.465738 2.108777 7 N 4.641980 4.025376 2.749802 1.696529 3.197285 8 H 5.016653 4.596731 3.051387 2.330274 3.437596 9 N 4.389132 3.197296 1.696546 2.749798 4.025390 10 H 4.894537 3.437566 2.330274 3.051370 4.596717 6 7 8 9 10 6 S 0.000000 7 N 4.389130 0.000000 8 H 4.894577 1.011835 0.000000 9 N 4.642007 1.388772 2.003385 0.000000 10 H 5.016635 2.003393 2.790436 1.011835 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.964680 -2.006995 0.418686 2 16 0 -2.075487 -0.514251 -0.573636 3 16 0 -1.876313 1.336159 0.478222 4 16 0 1.875860 1.336778 -0.478219 5 16 0 2.075665 -0.513559 0.573637 6 16 0 0.965349 -2.006688 -0.418685 7 7 0 0.669900 2.331184 0.181347 8 1 0 0.806775 2.631039 1.137988 9 7 0 -0.670673 2.330976 -0.181354 10 1 0 -0.807648 2.630733 -1.138011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352735 0.8094007 0.4477794 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.91770 -88.91770 -88.90885 -88.90885 -88.90307 Alpha occ. eigenvalues -- -88.90307 -14.40501 -14.40486 -7.99990 -7.99988 Alpha occ. eigenvalues -- -7.99235 -7.99234 -7.98684 -7.98683 -5.96515 Alpha occ. eigenvalues -- -5.96515 -5.96040 -5.96039 -5.95677 -5.95662 Alpha occ. eigenvalues -- -5.95309 -5.95301 -5.95234 -5.95234 -5.95111 Alpha occ. eigenvalues -- -5.95111 -5.94721 -5.94721 -5.94526 -5.94526 Alpha occ. eigenvalues -- -5.94015 -5.94015 -1.03905 -0.88385 -0.85628 Alpha occ. eigenvalues -- -0.79588 -0.77927 -0.69485 -0.67536 -0.62109 Alpha occ. eigenvalues -- -0.55899 -0.51872 -0.50135 -0.45074 -0.41197 Alpha occ. eigenvalues -- -0.40156 -0.39186 -0.37402 -0.34413 -0.32245 Alpha occ. eigenvalues -- -0.28787 -0.28649 -0.28558 -0.27596 -0.26726 Alpha occ. eigenvalues -- -0.26604 Alpha virt. eigenvalues -- -0.09109 -0.08280 -0.05431 -0.04963 -0.04111 Alpha virt. eigenvalues -- -0.01711 -0.00598 0.04840 0.06581 0.12510 Alpha virt. eigenvalues -- 0.13415 0.13916 0.14016 0.14608 0.15613 Alpha virt. eigenvalues -- 0.15890 0.16496 0.17257 0.17518 0.18838 Alpha virt. eigenvalues -- 0.20274 0.21460 0.21991 0.22692 0.23256 Alpha virt. eigenvalues -- 0.24287 0.25171 0.25561 0.32953 0.36908 Alpha virt. eigenvalues -- 0.41570 0.48152 0.51306 0.51993 0.52907 Alpha virt. eigenvalues -- 0.55074 0.55869 0.57736 0.59576 0.61042 Alpha virt. eigenvalues -- 0.61227 0.61887 0.63371 0.63890 0.65080 Alpha virt. eigenvalues -- 0.66463 0.66769 0.69273 0.69495 0.71675 Alpha virt. eigenvalues -- 0.72076 0.74562 0.74933 0.76078 0.76605 Alpha virt. eigenvalues -- 0.78273 0.78840 0.81455 0.85155 0.86191 Alpha virt. eigenvalues -- 0.87390 0.87789 0.88236 0.90306 0.91023 Alpha virt. eigenvalues -- 0.95424 0.96234 1.00008 1.03292 1.05149 Alpha virt. eigenvalues -- 1.05464 1.05915 1.06460 1.08170 1.24081 Alpha virt. eigenvalues -- 1.42829 1.49297 1.50220 1.51813 1.52132 Alpha virt. eigenvalues -- 1.54556 1.55271 1.59661 1.60988 1.62540 Alpha virt. eigenvalues -- 1.63628 1.64780 1.65694 1.67167 1.72403 Alpha virt. eigenvalues -- 1.73263 1.73878 1.79214 1.80678 1.81139 Alpha virt. eigenvalues -- 1.84684 1.84746 1.96301 2.03658 2.08095 Alpha virt. eigenvalues -- 2.12061 2.30283 2.33167 2.43674 2.44925 Alpha virt. eigenvalues -- 2.62817 2.66386 2.76364 2.94739 3.00821 Alpha virt. eigenvalues -- 3.63170 3.74345 3.76868 4.15147 4.37147 Alpha virt. eigenvalues -- 5.03569 7.41671 7.60479 7.62740 7.67832 Alpha virt. eigenvalues -- 7.69896 7.73534 17.12744 17.13508 17.13538 Alpha virt. eigenvalues -- 17.16539 17.17178 17.18415 17.20812 17.22179 Alpha virt. eigenvalues -- 17.23335 17.24085 17.26108 17.27188 17.27338 Alpha virt. eigenvalues -- 17.30753 17.31912 17.33938 17.34988 17.35223 Alpha virt. eigenvalues -- 35.31841 35.38059 188.53062 188.73434 188.76860 Alpha virt. eigenvalues -- 188.81076 188.85554 188.87989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.046761 0.021488 -0.045602 -0.002493 -0.054898 0.041791 2 S 0.021488 16.108352 0.016784 0.005865 -0.006261 -0.054898 3 S -0.045602 0.016784 15.778259 -0.000779 0.005865 -0.002493 4 S -0.002493 0.005865 -0.000779 15.778255 0.016780 -0.045601 5 S -0.054898 -0.006261 0.005865 0.016780 16.108358 0.021490 6 S 0.041791 -0.054898 -0.002493 -0.045601 0.021490 16.046761 7 N 0.002011 0.003023 -0.070874 0.202650 -0.033303 0.000941 8 H 0.000401 -0.001643 0.001055 -0.060884 -0.000303 -0.000570 9 N 0.000942 -0.033302 0.202650 -0.070874 0.003023 0.002011 10 H -0.000570 -0.000302 -0.060884 0.001055 -0.001643 0.000401 7 8 9 10 1 S 0.002011 0.000401 0.000942 -0.000570 2 S 0.003023 -0.001643 -0.033302 -0.000302 3 S -0.070874 0.001055 0.202650 -0.060884 4 S 0.202650 -0.060884 -0.070874 0.001055 5 S -0.033303 -0.000303 0.003023 -0.001643 6 S 0.000941 -0.000570 0.002011 0.000401 7 N 6.820276 0.370530 0.148274 -0.056037 8 H 0.370530 0.459809 -0.056039 0.007237 9 N 0.148274 -0.056039 6.820276 0.370529 10 H -0.056037 0.007237 0.370529 0.459810 Mulliken charges: 1 1 S -0.009830 2 S -0.059105 3 S 0.176021 4 S 0.176027 5 S -0.059108 6 S -0.009833 7 N -0.387491 8 H 0.280406 9 N -0.387491 10 H 0.280405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.009830 2 S -0.059105 3 S 0.176021 4 S 0.176027 5 S -0.059108 6 S -0.009833 7 N -0.107085 9 N -0.107086 Electronic spatial extent (au): = 2342.5222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 2.3349 Z= 0.0000 Tot= 2.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1932 YY= -88.3408 ZZ= -90.1197 XY= -0.0011 XZ= 1.3901 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6420 YY= 3.2105 ZZ= 1.4315 XY= -0.0011 XZ= 1.3901 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 23.5288 ZZZ= -0.0002 XYY= -0.0025 XXY= 2.2779 XXZ= -0.0024 XZZ= -0.0024 YZZ= 13.9817 YYZ= 0.0026 XYZ= 7.1661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1601.3875 YYYY= -1484.5652 ZZZZ= -258.2635 XXXY= -0.0040 XXXZ= -10.5971 YYYX= -0.0094 YYYZ= 0.0101 ZZZX= 4.9421 ZZZY= 0.0005 XXYY= -521.5529 XXZZ= -294.0911 YYZZ= -257.0996 XXYZ= -0.0072 YYXZ= 16.9682 ZZXY= -0.0056 N-N= 9.568920504147D+02 E-N=-7.854114846396D+03 KE= 2.496507844199D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-311G(d,p)\H2N2S6\SCAN-USER-1\19-Nov- 2013\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9\\S6(NH)2 Adj 6311G Optimisation\\0,1\S,-0.038614356,-2.29 90110311,0.3649807264\S,-1.6531317698,-1.3142072968,-0.5679584324\S,-2 .1436516884,0.4488010526,0.5371584644\S,1.3076632717,1.8907114479,-0.4 642899323\S,2.2152859347,0.2290922237,0.5283402608\S,1.7288159885,-1.5 492024263,-0.4953561852\N,-0.1692023278,2.3394428859,0.2397821203\H,-0 .1339997554,2.6461708231,1.2033633117\N,-1.4182978686,1.8408800298,-0. 1064603621\H,-1.6800320191,2.0890271113,-1.0518322316\\Version=ES64L-G 09RevD.01\State=1-A\HF=-2499.9892156\RMSD=6.039e-10\RMSF=1.950e-06\Dip ole=-0.347054,0.8500972,0.0279111\Quadrupole=-2.5722209,1.5324288,1.03 97921,-2.0570147,0.991346,0.4490056\PG=C01 [X(H2N2S6)]\\@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 35 minutes 48.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:38:08 2013.