Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83616/Gau-23896.inp" -scrdir="/home/scan-user-1/run/83616/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23897. 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.5771139.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 Gap 6311G Optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.00245 -2.3605 0.37795 S -1.71149 -1.52865 -0.51778 S -1.51269 1.92015 -0.36664 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 -2.26035 0.18654 0.59625 H -2.78985 0.1796 1.44453 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(2,9) 2.1176 estimate D2E/DX2 ! ! R4 R(3,7) 1.6947 estimate D2E/DX2 ! ! R5 R(3,9) 2.1193 estimate D2E/DX2 ! ! R6 R(4,5) 2.1193 estimate D2E/DX2 ! ! R7 R(4,7) 1.6947 estimate D2E/DX2 ! ! R8 R(5,6) 2.1176 estimate D2E/DX2 ! ! R9 R(7,8) 1.0125 estimate D2E/DX2 ! ! R10 R(9,10) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.9255 estimate D2E/DX2 ! ! A2 A(1,2,9) 107.8926 estimate D2E/DX2 ! ! A3 A(7,3,9) 109.843 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(3,7,4) 126.111 estimate D2E/DX2 ! ! A8 A(3,7,8) 116.7141 estimate D2E/DX2 ! ! A9 A(4,7,8) 116.7141 estimate D2E/DX2 ! ! A10 A(2,9,3) 109.3963 estimate D2E/DX2 ! ! A11 A(2,9,10) 125.3019 estimate D2E/DX2 ! ! A12 A(3,9,10) 125.3019 estimate D2E/DX2 ! ! D1 D(6,1,2,9) -90.8644 estimate D2E/DX2 ! ! D2 D(2,1,6,5) 90.8634 estimate D2E/DX2 ! ! D3 D(1,2,9,3) 98.1523 estimate D2E/DX2 ! ! D4 D(1,2,9,10) -81.8477 estimate D2E/DX2 ! ! D5 D(9,3,7,4) 96.8766 estimate D2E/DX2 ! ! D6 D(9,3,7,8) -75.0393 estimate D2E/DX2 ! ! D7 D(7,3,9,2) -93.5374 estimate D2E/DX2 ! ! D8 D(7,3,9,10) 86.4626 estimate D2E/DX2 ! ! D9 D(7,4,5,6) 93.5386 estimate D2E/DX2 ! ! D10 D(5,4,7,3) -96.8777 estimate D2E/DX2 ! ! D11 D(5,4,7,8) 75.0382 estimate D2E/DX2 ! ! D12 D(4,5,6,1) -98.1512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 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 -1.512689 1.920149 -0.366640 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 -2.260351 0.186540 0.596249 10 1 0 -2.789846 0.179595 1.444534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105204 0.000000 3 S 4.601519 3.457824 0.000000 4 S 4.601502 4.723144 3.021379 0.000000 5 S 3.413987 4.468941 4.260188 2.119329 0.000000 6 S 2.105205 3.426169 4.723188 3.457824 2.117583 7 N 4.693885 4.297511 1.694651 1.694651 3.130760 8 H 5.188062 4.927255 2.332319 2.332319 3.477563 9 N 3.413988 2.117583 2.119329 4.260171 4.520312 10 H 3.922574 2.816309 2.817979 4.979778 5.120572 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 4.468958 3.130757 3.477568 0.000000 10 H 5.200704 3.708827 3.807542 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 -2.351526 -0.069733 0.410765 2 16 0 -1.676057 1.740549 -0.425001 3 16 0 1.776702 1.845491 -0.270133 4 16 0 2.049688 -1.161855 -0.370522 5 16 0 0.391637 -2.096453 0.561653 6 16 0 -1.366496 -1.669708 -0.538807 7 7 0 2.322190 0.357255 0.329399 8 1 0 2.750172 0.365475 1.246975 9 7 0 -0.016801 2.402863 0.711822 10 1 0 -0.071049 2.901029 1.577206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8153663 0.7225384 0.4143900 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 925.8124785434 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 9 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2499.90941110 A.U. after 21 cycles NFock= 21 Conv=0.32D-09 -V/T= 2.0016 ********************************************************************** 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 -- -88.93230 -88.92481 -88.92002 -88.91503 -88.91076 Alpha occ. eigenvalues -- -88.91046 -14.40375 -14.34916 -8.00997 -8.00703 Alpha occ. eigenvalues -- -7.99873 -7.99799 -7.99424 -7.99406 -5.97554 Alpha occ. eigenvalues -- -5.97231 -5.97227 -5.96776 -5.96356 -5.96219 Alpha occ. eigenvalues -- -5.96129 -5.96073 -5.95923 -5.95855 -5.95841 Alpha occ. eigenvalues -- -5.95823 -5.95481 -5.95466 -5.95163 -5.95100 Alpha occ. eigenvalues -- -5.94741 -5.94699 -0.97265 -0.85444 -0.82964 Alpha occ. eigenvalues -- -0.79034 -0.76211 -0.69781 -0.66229 -0.61209 Alpha occ. eigenvalues -- -0.52591 -0.48583 -0.45789 -0.43114 -0.42293 Alpha occ. eigenvalues -- -0.39103 -0.37984 -0.37007 -0.34018 -0.30633 Alpha occ. eigenvalues -- -0.29393 -0.27863 -0.27644 -0.27493 -0.26419 Alpha occ. eigenvalues -- -0.25023 Alpha virt. eigenvalues -- -0.13071 -0.08777 -0.07216 -0.05797 -0.04875 Alpha virt. eigenvalues -- -0.04318 -0.03346 0.03511 0.04900 0.08300 Alpha virt. eigenvalues -- 0.12755 0.13876 0.14121 0.14475 0.14538 Alpha virt. eigenvalues -- 0.15749 0.16119 0.17325 0.17662 0.18430 Alpha virt. eigenvalues -- 0.20243 0.20842 0.21569 0.21873 0.23575 Alpha virt. eigenvalues -- 0.24365 0.24769 0.25984 0.32821 0.36028 Alpha virt. eigenvalues -- 0.41740 0.47535 0.50679 0.51926 0.54363 Alpha virt. eigenvalues -- 0.55060 0.57277 0.58380 0.58961 0.60231 Alpha virt. eigenvalues -- 0.61074 0.62944 0.63368 0.63903 0.64410 Alpha virt. eigenvalues -- 0.65728 0.66061 0.68000 0.69167 0.70549 Alpha virt. eigenvalues -- 0.71875 0.74383 0.74851 0.76638 0.77337 Alpha virt. eigenvalues -- 0.77709 0.79584 0.82836 0.85084 0.85595 Alpha virt. eigenvalues -- 0.87028 0.87570 0.88037 0.88498 0.89495 Alpha virt. eigenvalues -- 0.92892 0.93169 0.98324 1.03299 1.04880 Alpha virt. eigenvalues -- 1.05522 1.06074 1.11508 1.16431 1.30111 Alpha virt. eigenvalues -- 1.30927 1.40335 1.49925 1.50436 1.51440 Alpha virt. eigenvalues -- 1.52683 1.53948 1.56976 1.59162 1.59729 Alpha virt. eigenvalues -- 1.63260 1.63570 1.64684 1.66323 1.68341 Alpha virt. eigenvalues -- 1.73234 1.77519 1.78319 1.80908 1.82249 Alpha virt. eigenvalues -- 1.84228 1.86311 1.90337 2.01187 2.09827 Alpha virt. eigenvalues -- 2.22675 2.27986 2.34782 2.36873 2.37943 Alpha virt. eigenvalues -- 2.42964 2.45932 2.49586 2.87996 2.98652 Alpha virt. eigenvalues -- 3.63981 3.72529 3.76580 3.86987 4.30736 Alpha virt. eigenvalues -- 4.36888 7.39314 7.58500 7.59356 7.63915 Alpha virt. eigenvalues -- 7.69471 7.71818 17.12903 17.13031 17.13615 Alpha virt. eigenvalues -- 17.15793 17.16539 17.18570 17.20018 17.20897 Alpha virt. eigenvalues -- 17.22282 17.23278 17.24424 17.26017 17.26510 Alpha virt. eigenvalues -- 17.28055 17.30467 17.32307 17.34365 17.34586 Alpha virt. eigenvalues -- 35.31488 35.37106 188.50295 188.69697 188.72533 Alpha virt. eigenvalues -- 188.77657 188.84692 188.85869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.979164 0.058150 0.000210 -0.001250 -0.050803 0.026720 2 S 0.058150 15.770277 -0.057445 0.005108 -0.000922 -0.056727 3 S 0.000210 -0.057445 15.513283 -0.083140 -0.001061 0.005393 4 S -0.001250 0.005108 -0.083140 15.795044 0.039886 -0.051492 5 S -0.050803 -0.000922 -0.001061 0.039886 16.053719 0.022335 6 S 0.026720 -0.056727 0.005393 -0.051492 0.022335 16.066829 7 N 0.000409 0.001688 0.168255 0.144470 -0.035053 0.001908 8 H 0.000132 -0.000650 -0.058804 -0.068776 -0.000089 -0.000856 9 N -0.026458 0.166109 0.161656 0.001032 0.002991 -0.000214 10 H 0.000443 -0.022365 -0.018165 -0.000378 -0.000060 -0.000225 7 8 9 10 1 S 0.000409 0.000132 -0.026458 0.000443 2 S 0.001688 -0.000650 0.166109 -0.022365 3 S 0.168255 -0.058804 0.161656 -0.018165 4 S 0.144470 -0.068776 0.001032 -0.000378 5 S -0.035053 -0.000089 0.002991 -0.000060 6 S 0.001908 -0.000856 -0.000214 -0.000225 7 N 7.019683 0.336602 -0.022218 -0.000146 8 H 0.336602 0.494490 -0.000657 0.000970 9 N -0.022218 -0.000657 7.039478 0.321518 10 H -0.000146 0.000970 0.321518 0.451971 Mulliken charges: 1 1 S 0.013282 2 S 0.136777 3 S 0.369819 4 S 0.219497 5 S -0.030944 6 S -0.013672 7 N -0.615598 8 H 0.297637 9 N -0.643236 10 H 0.266438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.013282 2 S 0.136777 3 S 0.369819 4 S 0.219497 5 S -0.030944 6 S -0.013672 7 N -0.317961 9 N -0.376798 Electronic spatial extent (au): = 2504.7309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6568 Y= 0.2550 Z= 1.4827 Tot= 2.2380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4221 YY= -93.7889 ZZ= -88.6046 XY= 0.8408 XZ= 3.3186 YZ= 2.7321 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5164 YY= -3.8504 ZZ= 1.3339 XY= 0.8408 XZ= 3.3186 YZ= 2.7321 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3034 YYY= 8.6887 ZZZ= 9.7807 XYY= 1.2912 XXY= 3.1012 XXZ= 6.1064 XZZ= 7.5835 YZZ= 10.1131 YYZ= 6.0832 XYZ= 0.8991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1700.8740 YYYY= -1561.6030 ZZZZ= -246.4486 XXXY= 14.3203 XXXZ= 26.7095 YYYX= 1.6145 YYYZ= 29.6465 ZZZX= 14.5146 ZZZY= 19.6038 XXYY= -564.2091 XXZZ= -302.6761 YYZZ= -267.3517 XXYZ= -3.9461 YYXZ= -7.5387 ZZXY= 1.0115 N-N= 9.258124785434D+02 E-N=-7.791582812788D+03 KE= 2.495818116792D+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 -0.013533722 0.003452462 -0.004386554 2 16 -0.011634721 0.045948267 0.049176837 3 16 -0.013420967 -0.047419863 0.044271238 4 16 0.005169393 -0.002784794 -0.001281052 5 16 -0.000152879 0.000317465 -0.000613666 6 16 0.002682278 0.002659456 -0.000202620 7 7 -0.018370286 -0.002622045 -0.004655717 8 1 0.000646298 0.001230491 0.000148618 9 7 0.053067570 0.002766635 -0.098192719 10 1 -0.004452966 -0.003548074 0.015735635 ------------------------------------------------------------------- Cartesian Forces: Max 0.098192719 RMS 0.027345055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069703607 RMS 0.018024674 Search for a local minimum. Step number 1 out of a maximum of 44 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 0.00603 0.00627 0.01402 0.05606 Eigenvalues --- 0.05743 0.09340 0.11342 0.11885 0.12366 Eigenvalues --- 0.13061 0.15976 0.16000 0.23090 0.23768 Eigenvalues --- 0.23869 0.24079 0.24778 0.24881 0.24997 Eigenvalues --- 0.36172 0.36385 0.45554 0.47688 RFO step: Lambda=-5.99922990D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.05504705 RMS(Int)= 0.00211425 Iteration 2 RMS(Cart)= 0.00255109 RMS(Int)= 0.00021511 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00021510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97826 -0.01264 0.00000 -0.02101 -0.02096 3.95730 R2 3.97826 0.00310 0.00000 0.00475 0.00468 3.98294 R3 4.00165 -0.06970 0.00000 -0.20927 -0.20913 3.79252 R4 3.20243 -0.01425 0.00000 -0.01743 -0.01738 3.18505 R5 4.00495 -0.06737 0.00000 -0.20234 -0.20220 3.80275 R6 4.00495 -0.00174 0.00000 -0.00404 -0.00417 4.00078 R7 3.20243 0.00496 0.00000 0.00600 0.00597 3.20840 R8 4.00165 -0.00164 0.00000 -0.00365 -0.00379 3.99786 R9 1.91337 0.00066 0.00000 0.00067 0.00067 1.91404 R10 1.88973 0.01573 0.00000 0.01538 0.01538 1.90510 A1 1.90111 -0.00065 0.00000 0.00156 0.00160 1.90271 A2 1.88308 0.00089 0.00000 0.00303 0.00344 1.88653 A3 1.91712 0.00388 0.00000 0.00909 0.00958 1.92670 A4 1.91713 -0.00606 0.00000 -0.00711 -0.00734 1.90978 A5 1.90933 -0.00166 0.00000 -0.00904 -0.00955 1.89978 A6 1.88308 -0.00430 0.00000 -0.00392 -0.00429 1.87879 A7 2.20105 -0.00040 0.00000 0.00108 0.00114 2.20219 A8 2.03704 0.00098 0.00000 0.00113 0.00110 2.03815 A9 2.03704 -0.00069 0.00000 -0.00221 -0.00223 2.03482 A10 1.90933 0.02271 0.00000 0.05041 0.05072 1.96005 A11 2.18693 -0.01429 0.00000 -0.03220 -0.03247 2.15446 A12 2.18693 -0.00842 0.00000 -0.01821 -0.01848 2.16845 D1 -1.58588 0.00510 0.00000 0.01053 0.01037 -1.57552 D2 1.58587 0.00137 0.00000 -0.00327 -0.00341 1.58246 D3 1.71308 -0.00030 0.00000 0.01063 0.01101 1.72409 D4 -1.42851 0.00353 0.00000 0.03284 0.03279 -1.39572 D5 1.69082 -0.00497 0.00000 -0.01446 -0.01435 1.67646 D6 -1.30968 -0.00393 0.00000 -0.01434 -0.01430 -1.32398 D7 -1.63254 -0.00003 0.00000 -0.00719 -0.00746 -1.63999 D8 1.50906 -0.00385 0.00000 -0.02940 -0.02944 1.47962 D9 1.63256 -0.00430 0.00000 -0.02009 -0.02031 1.61224 D10 -1.69084 -0.00122 0.00000 -0.00147 -0.00149 -1.69233 D11 1.30966 -0.00214 0.00000 -0.00135 -0.00131 1.30835 D12 -1.71306 0.00350 0.00000 0.02509 0.02532 -1.68774 Item Value Threshold Converged? Maximum Force 0.069704 0.000015 NO RMS Force 0.018025 0.000010 NO Maximum Displacement 0.148636 0.000060 NO RMS Displacement 0.056743 0.000040 NO Predicted change in Energy=-2.602877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.031095 -2.313956 0.399866 2 16 0 -1.724933 -1.462475 -0.489634 3 16 0 -1.525258 1.866426 -0.344829 4 16 0 1.491082 1.916772 -0.371394 5 16 0 2.265904 0.197732 0.591294 6 16 0 1.695698 -1.517073 -0.508697 7 7 0 -0.025111 2.299124 0.290068 8 1 0 -0.024328 2.726450 1.208378 9 7 0 -2.204657 0.191817 0.540364 10 1 0 -2.711192 0.176307 1.411871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.094115 0.000000 3 S 4.501409 3.338026 0.000000 4 S 4.561899 4.666481 3.016877 0.000000 5 S 3.409021 4.455500 4.246619 2.117124 0.000000 6 S 2.107682 3.421120 4.674342 3.442675 2.115578 7 N 4.614390 4.200828 1.685456 1.697812 3.123353 8 H 5.104843 4.829327 2.324841 2.334036 3.467040 9 N 3.320091 2.006917 2.012328 4.179146 4.470855 10 H 3.795850 2.697042 2.710892 4.885525 5.044332 6 7 8 9 10 6 S 0.000000 7 N 4.261756 0.000000 8 H 4.890227 1.012868 0.000000 9 N 4.385613 3.042007 3.409463 0.000000 10 H 5.096743 3.602752 3.709969 1.008138 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 -2.312652 -0.137944 0.417500 2 16 0 -1.686008 1.681284 -0.408964 3 16 0 1.640256 1.910153 -0.247705 4 16 0 2.081870 -1.071526 -0.374662 5 16 0 0.475504 -2.095023 0.549598 6 16 0 -1.295978 -1.714899 -0.542661 7 7 0 2.262425 0.458054 0.339728 8 1 0 2.683867 0.481443 1.260457 9 7 0 -0.110664 2.336147 0.647993 10 1 0 -0.194054 2.806443 1.535804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8230284 0.7494135 0.4237007 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 935.4974137561 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= 1.64D-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= 0.999811 -0.001724 0.000082 -0.019374 Ang= -2.23 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) = -2499.94031708 A.U. after 16 cycles NFock= 16 Conv=0.53D-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 -0.008395251 0.001392854 -0.001879294 2 16 -0.014266395 0.047760129 0.044779543 3 16 -0.018295630 -0.047679141 0.038898667 4 16 0.003945507 -0.001942806 -0.000466199 5 16 -0.000130974 0.000351448 -0.000896354 6 16 0.002517570 0.001679635 -0.000214085 7 7 -0.011268448 -0.001236033 -0.001441752 8 1 0.001050056 0.001035668 -0.000255210 9 7 0.044173490 0.001284034 -0.085704376 10 1 0.000670075 -0.002645787 0.007179059 ------------------------------------------------------------------- Cartesian Forces: Max 0.085704376 RMS 0.024635045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067303574 RMS 0.016958240 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.09D-02 DEPred=-2.60D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1802D-01 Trust test= 1.19D+00 RLast= 3.06D-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)= 0.06778195 RMS(Int)= 0.05161201 Iteration 2 RMS(Cart)= 0.05461557 RMS(Int)= 0.00333666 Iteration 3 RMS(Cart)= 0.00323989 RMS(Int)= 0.00127435 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00127435 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95730 -0.00663 -0.04191 0.00000 -0.04158 3.91572 R2 3.98294 0.00264 0.00936 0.00000 0.00896 3.99191 R3 3.79252 -0.06730 -0.41826 0.00000 -0.41742 3.37510 R4 3.18505 -0.00681 -0.03475 0.00000 -0.03437 3.15068 R5 3.80275 -0.06456 -0.40440 0.00000 -0.40354 3.39921 R6 4.00078 -0.00145 -0.00833 0.00000 -0.00907 3.99171 R7 3.20840 0.00374 0.01195 0.00000 0.01183 3.22023 R8 3.99786 -0.00128 -0.00758 0.00000 -0.00842 3.98944 R9 1.91404 0.00021 0.00134 0.00000 0.00134 1.91538 R10 1.90510 0.00591 0.03076 0.00000 0.03076 1.93586 A1 1.90271 -0.00088 0.00320 0.00000 0.00356 1.90626 A2 1.88653 0.00170 0.00689 0.00000 0.00945 1.89597 A3 1.92670 0.00297 0.01915 0.00000 0.02222 1.94892 A4 1.90978 -0.00524 -0.01469 0.00000 -0.01599 1.89379 A5 1.89978 -0.00084 -0.01909 0.00000 -0.02218 1.87760 A6 1.87879 -0.00494 -0.00859 0.00000 -0.01082 1.86797 A7 2.20219 -0.00079 0.00227 0.00000 0.00266 2.20485 A8 2.03815 0.00156 0.00221 0.00000 0.00203 2.04018 A9 2.03482 -0.00087 -0.00446 0.00000 -0.00460 2.03021 A10 1.96005 0.02215 0.10144 0.00000 0.10311 2.06316 A11 2.15446 -0.01324 -0.06493 0.00000 -0.06632 2.08814 A12 2.16845 -0.00897 -0.03696 0.00000 -0.03836 2.13009 D1 -1.57552 0.00440 0.02073 0.00000 0.01969 -1.55582 D2 1.58246 0.00102 -0.00682 0.00000 -0.00762 1.57484 D3 1.72409 0.00018 0.02203 0.00000 0.02419 1.74829 D4 -1.39572 0.00331 0.06558 0.00000 0.06537 -1.33035 D5 1.67646 -0.00440 -0.02871 0.00000 -0.02800 1.64846 D6 -1.32398 -0.00352 -0.02860 0.00000 -0.02838 -1.35236 D7 -1.63999 -0.00016 -0.01491 0.00000 -0.01643 -1.65642 D8 1.47962 -0.00337 -0.05888 0.00000 -0.05901 1.42061 D9 1.61224 -0.00451 -0.04063 0.00000 -0.04197 1.57027 D10 -1.69233 -0.00109 -0.00299 0.00000 -0.00322 -1.69555 D11 1.30835 -0.00180 -0.00262 0.00000 -0.00237 1.30598 D12 -1.68774 0.00387 0.05064 0.00000 0.05194 -1.63581 Item Value Threshold Converged? Maximum Force 0.067304 0.000015 NO RMS Force 0.016958 0.000010 NO Maximum Displacement 0.290410 0.000060 NO RMS Displacement 0.115806 0.000040 NO Predicted change in Energy=-5.665240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.096620 -2.211097 0.443833 2 16 0 -1.747330 -1.317825 -0.434158 3 16 0 -1.547591 1.749054 -0.303069 4 16 0 1.455835 1.901377 -0.381687 5 16 0 2.279134 0.211246 0.581408 6 16 0 1.658869 -1.498517 -0.490419 7 7 0 -0.069887 2.225293 0.304694 8 1 0 -0.067696 2.647835 1.225991 9 7 0 -2.101090 0.203478 0.432090 10 1 0 -2.557513 0.170283 1.348604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.072112 0.000000 3 S 4.283220 3.076171 0.000000 4 S 4.472588 4.541616 3.008314 0.000000 5 S 3.395715 4.425137 4.217934 2.112324 0.000000 6 S 2.112425 3.411453 4.567625 3.407686 2.111120 7 N 4.438652 3.989160 1.667269 1.704074 3.106582 8 H 4.921568 4.615596 2.309961 2.337302 3.443845 9 N 3.138187 1.786028 1.798784 4.024526 4.382775 10 H 3.541974 2.459493 2.498096 4.700804 4.897287 6 7 8 9 10 6 S 0.000000 7 N 4.181813 0.000000 8 H 4.808257 1.013576 0.000000 9 N 4.229079 2.868754 3.277172 0.000000 10 H 4.893341 3.391327 3.514611 1.024413 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 -2.111281 -0.743252 0.430315 2 16 0 -1.990721 1.160379 -0.379193 3 16 0 0.877922 2.257599 -0.206503 4 16 0 2.273870 -0.401526 -0.380685 5 16 0 1.083168 -1.890756 0.528346 6 16 0 -0.728558 -2.004424 -0.549410 7 7 0 1.928766 1.093791 0.360124 8 1 0 2.312840 1.235237 1.287388 9 7 0 -0.757850 2.086597 0.521943 10 1 0 -0.979664 2.453734 1.452228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8404600 0.8091460 0.4444692 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 957.6714359902 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= 1.43D-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= 0.988933 -0.002858 -0.000184 -0.148338 Ang= -17.06 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) = -2499.98862523 A.U. after 16 cycles NFock= 16 Conv=0.53D-09 -V/T= 2.0015 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 0.002294717 -0.003633886 0.003285255 2 16 -0.014491087 0.026618804 0.019813411 3 16 -0.023539968 -0.025843226 0.015515195 4 16 0.001671455 0.000249209 0.001259258 5 16 0.000093390 0.000266476 -0.001576713 6 16 0.002597895 -0.000416145 -0.000035985 7 7 0.005029171 0.001554621 0.005737536 8 1 0.001909013 0.000981552 -0.001112254 9 7 0.017965124 -0.000398030 -0.034270411 10 1 0.006470291 0.000620623 -0.008615292 ------------------------------------------------------------------- Cartesian Forces: Max 0.034270411 RMS 0.012243847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033072506 RMS 0.009407510 Search for a local minimum. Step number 3 out of a maximum of 44 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 --- 0.00242 0.00561 0.00657 0.01401 0.05351 Eigenvalues --- 0.05505 0.07766 0.08965 0.11345 0.12630 Eigenvalues --- 0.13187 0.15976 0.16028 0.22754 0.23757 Eigenvalues --- 0.23854 0.24016 0.24793 0.24958 0.25283 Eigenvalues --- 0.36225 0.36951 0.45555 0.48163 RFO step: Lambda=-5.37098780D-03 EMin= 2.42224233D-03 Quartic linear search produced a step of 0.42784. Iteration 1 RMS(Cart)= 0.07853800 RMS(Int)= 0.01693554 Iteration 2 RMS(Cart)= 0.01910133 RMS(Int)= 0.00298718 Iteration 3 RMS(Cart)= 0.00041981 RMS(Int)= 0.00294457 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00294457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91572 0.00620 -0.01779 0.04892 0.03153 3.94725 R2 3.99191 0.00235 0.00384 0.00829 0.01182 4.00372 R3 3.37510 -0.03268 -0.17859 -0.03577 -0.21333 3.16178 R4 3.15068 0.01043 -0.01470 0.04842 0.03410 3.18479 R5 3.39921 -0.03307 -0.17265 -0.05475 -0.22646 3.17275 R6 3.99171 0.00010 -0.00388 0.00389 -0.00081 3.99091 R7 3.22023 0.00173 0.00506 0.00202 0.00687 3.22711 R8 3.98944 0.00018 -0.00360 0.00385 -0.00074 3.98870 R9 1.91538 -0.00060 0.00057 -0.00203 -0.00146 1.91393 R10 1.93586 -0.01061 0.01316 -0.03622 -0.02307 1.91279 A1 1.90626 -0.00064 0.00152 0.00006 0.00213 1.90839 A2 1.89597 0.00132 0.00404 0.00545 0.01229 1.90826 A3 1.94892 -0.00262 0.00950 -0.02162 -0.00943 1.93949 A4 1.89379 -0.00156 -0.00684 0.00550 -0.00246 1.89133 A5 1.87760 0.00374 -0.00949 0.02224 0.00822 1.88582 A6 1.86797 -0.00414 -0.00463 -0.00561 -0.01110 1.85687 A7 2.20485 -0.00112 0.00114 -0.00072 0.00107 2.20593 A8 2.04018 0.00260 0.00087 0.01646 0.01661 2.05679 A9 2.03021 -0.00148 -0.00197 -0.01090 -0.01352 2.01670 A10 2.06316 0.01755 0.04411 0.06921 0.10822 2.17137 A11 2.08814 -0.00840 -0.02837 -0.01594 -0.05442 2.03373 A12 2.13009 -0.00920 -0.01641 -0.03865 -0.06500 2.06510 D1 -1.55582 0.00371 0.00842 0.00786 0.01287 -1.54295 D2 1.57484 0.00054 -0.00326 0.00391 -0.00140 1.57344 D3 1.74829 0.00065 0.01035 -0.01418 -0.00261 1.74567 D4 -1.33035 0.00176 0.02797 -0.26929 -0.24150 -1.57185 D5 1.64846 -0.00297 -0.01198 -0.00730 -0.01785 1.63061 D6 -1.35236 -0.00290 -0.01214 -0.04927 -0.06080 -1.41317 D7 -1.65642 0.00012 -0.00703 0.03527 0.02758 -1.62884 D8 1.42061 -0.00096 -0.02525 0.29786 0.27099 1.69160 D9 1.57027 -0.00373 -0.01796 -0.01634 -0.03478 1.53549 D10 -1.69555 -0.00107 -0.00138 -0.03398 -0.03483 -1.73038 D11 1.30598 -0.00084 -0.00102 0.00971 0.00937 1.31535 D12 -1.63581 0.00339 0.02222 0.03002 0.05319 -1.58262 Item Value Threshold Converged? Maximum Force 0.033073 0.000015 NO RMS Force 0.009408 0.000010 NO Maximum Displacement 0.281848 0.000060 NO RMS Displacement 0.092575 0.000040 NO Predicted change in Energy=-1.344582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.077125 -2.158066 0.509389 2 16 0 -1.751866 -1.257166 -0.354725 3 16 0 -1.587654 1.701269 -0.236763 4 16 0 1.429631 1.899377 -0.404953 5 16 0 2.331018 0.222840 0.509834 6 16 0 1.668566 -1.508180 -0.500073 7 7 0 -0.079084 2.175674 0.345859 8 1 0 -0.038431 2.596928 1.266006 9 7 0 -2.038542 0.211758 0.393256 10 1 0 -2.650404 0.196691 1.199457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.088797 0.000000 3 S 4.211047 2.965337 0.000000 4 S 4.423707 4.481987 3.028455 0.000000 5 S 3.386425 4.428072 4.254310 2.111897 0.000000 6 S 2.118680 3.432709 4.579614 3.417248 2.110731 7 N 4.336825 3.882448 1.685316 1.707711 3.106290 8 H 4.814970 4.518480 2.336794 2.331069 3.438368 9 N 3.078427 1.673139 1.678948 3.938708 4.371130 10 H 3.555677 2.310098 2.335791 4.703185 5.028999 6 7 8 9 10 6 S 0.000000 7 N 4.164212 0.000000 8 H 4.783804 1.012806 0.000000 9 N 4.183166 2.774651 3.232827 0.000000 10 H 4.944541 3.355098 3.547952 1.012206 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 -0.526543 -2.131633 0.461248 2 16 0 -2.054161 -0.970883 -0.364654 3 16 0 -1.450280 1.926453 -0.180281 4 16 0 1.561650 1.677516 -0.374823 5 16 0 2.209357 -0.136191 0.491810 6 16 0 1.289658 -1.724339 -0.550843 7 7 0 0.116009 2.156854 0.397598 8 1 0 0.225144 2.544886 1.326736 9 7 0 -2.113783 0.505727 0.419861 10 1 0 -2.715630 0.562265 1.231739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8463650 0.8278729 0.4497376 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 965.6031392285 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= 1.30D-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= 0.879350 -0.000505 -0.001008 -0.476174 Ang= -56.87 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) = -2499.99609712 A.U. after 16 cycles NFock= 16 Conv=0.31D-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 0.003897011 -0.002872080 0.004342634 2 16 -0.003733445 -0.011077312 -0.010115323 3 16 -0.003599488 0.011787048 -0.008877541 4 16 -0.002797833 0.000732604 0.001468884 5 16 0.000101614 -0.000021524 -0.000928293 6 16 -0.000338273 -0.000284644 0.000451877 7 7 0.006469813 0.000847042 0.004210034 8 1 -0.000046272 0.000114639 -0.000162049 9 7 -0.003585977 -0.000001217 0.006989720 10 1 0.003632851 0.000775446 0.002620057 ------------------------------------------------------------------- Cartesian Forces: Max 0.011787048 RMS 0.004713371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014280881 RMS 0.004212545 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.47D-03 DEPred=-1.34D-02 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5342D+00 Trust test= 5.56D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00550 0.00664 0.01387 0.04943 Eigenvalues --- 0.05461 0.08459 0.11295 0.11776 0.12828 Eigenvalues --- 0.15821 0.15963 0.18560 0.23243 0.23777 Eigenvalues --- 0.23857 0.24065 0.24823 0.24987 0.25741 Eigenvalues --- 0.35761 0.36412 0.45552 0.47220 RFO step: Lambda=-3.02227341D-03 EMin= 3.42455636D-03 Quartic linear search produced a step of -0.20046. Iteration 1 RMS(Cart)= 0.08684504 RMS(Int)= 0.04146397 Iteration 2 RMS(Cart)= 0.04511710 RMS(Int)= 0.00483245 Iteration 3 RMS(Cart)= 0.00270469 RMS(Int)= 0.00332301 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.00332300 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00332300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94725 0.00560 -0.00632 0.03180 0.02572 3.97297 R2 4.00372 -0.00014 -0.00237 0.00519 0.00257 4.00630 R3 3.16178 0.01428 0.04276 -0.00390 0.03930 3.20108 R4 3.18479 0.00535 -0.00684 0.02531 0.01864 3.20343 R5 3.17275 0.01266 0.04540 -0.01995 0.02597 3.19872 R6 3.99091 0.00056 0.00016 0.00323 0.00294 3.99385 R7 3.22711 -0.00276 -0.00138 -0.00443 -0.00583 3.22127 R8 3.98870 0.00048 0.00015 0.00385 0.00357 3.99228 R9 1.91393 -0.00010 0.00029 -0.00082 -0.00052 1.91340 R10 1.91279 -0.00012 0.00462 -0.01094 -0.00632 1.90647 A1 1.90839 -0.00167 -0.00043 -0.00524 -0.00456 1.90383 A2 1.90826 -0.00380 -0.00246 -0.01935 -0.02031 1.88795 A3 1.93949 -0.00534 0.00189 -0.03757 -0.03365 1.90584 A4 1.89133 0.00116 0.00049 0.00537 0.00656 1.89789 A5 1.88582 0.00497 -0.00165 0.01798 0.01422 1.90004 A6 1.85687 0.00029 0.00222 0.00766 0.01019 1.86706 A7 2.20593 -0.00146 -0.00022 -0.00774 -0.00723 2.19870 A8 2.05679 0.00076 -0.00333 0.00959 0.00593 2.06271 A9 2.01670 0.00073 0.00271 -0.00202 0.00047 2.01716 A10 2.17137 0.00539 -0.02169 0.06910 0.03893 2.21030 A11 2.03373 -0.00153 0.01091 -0.00881 -0.00961 2.02411 A12 2.06510 -0.00356 0.01303 -0.02326 -0.02184 2.04326 D1 -1.54295 0.00185 -0.00258 0.07134 0.06689 -1.47607 D2 1.57344 0.00174 0.00028 -0.02629 -0.02675 1.54669 D3 1.74567 0.00218 0.00052 0.06172 0.06356 1.80923 D4 -1.57185 0.00379 0.04841 0.30736 0.35612 -1.21573 D5 1.63061 -0.00062 0.00358 -0.05243 -0.04722 1.58339 D6 -1.41317 -0.00103 0.01219 -0.05019 -0.03706 -1.45023 D7 -1.62884 -0.00225 -0.00553 -0.07078 -0.07834 -1.70718 D8 1.69160 -0.00410 -0.05432 -0.32205 -0.37494 1.31666 D9 1.53549 -0.00090 0.00697 0.01412 0.02181 1.55730 D10 -1.73038 -0.00122 0.00698 0.02353 0.03068 -1.69971 D11 1.31535 -0.00081 -0.00188 0.02192 0.02104 1.33639 D12 -1.58262 0.00000 -0.01066 -0.01509 -0.02573 -1.60835 Item Value Threshold Converged? Maximum Force 0.014281 0.000015 NO RMS Force 0.004213 0.000010 NO Maximum Displacement 0.593566 0.000060 NO RMS Displacement 0.127048 0.000040 NO Predicted change in Energy=-3.616141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.129198 -2.220220 0.471833 2 16 0 -1.792775 -1.286060 -0.411322 3 16 0 -1.612650 1.732245 -0.291138 4 16 0 1.410539 1.903830 -0.363988 5 16 0 2.252727 0.206558 0.572317 6 16 0 1.637748 -1.524587 -0.470808 7 7 0 -0.112951 2.215140 0.334443 8 1 0 -0.094092 2.652803 1.247301 9 7 0 -2.016935 0.214978 0.341048 10 1 0 -2.336302 0.186439 1.297600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.102404 0.000000 3 S 4.290074 3.026062 0.000000 4 S 4.480757 4.520936 3.028931 0.000000 5 S 3.401899 4.422843 4.244340 2.113453 0.000000 6 S 2.120042 3.439320 4.604815 3.437598 2.112622 7 N 4.437518 3.954287 1.695182 1.704624 3.112462 8 H 4.934465 4.599044 2.349520 2.328332 3.456484 9 N 3.083966 1.693938 1.692691 3.885470 4.275930 10 H 3.368265 2.320365 2.331797 4.443999 4.646034 6 7 8 9 10 6 S 0.000000 7 N 4.207011 0.000000 8 H 4.837536 1.012529 0.000000 9 N 4.128185 2.761494 3.234442 0.000000 10 H 4.674180 3.160157 3.333615 1.008861 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 -2.238884 -0.176268 0.445254 2 16 0 -1.592945 1.657785 -0.354193 3 16 0 1.410199 1.989405 -0.186241 4 16 0 2.096740 -0.954614 -0.375550 5 16 0 0.557990 -2.112211 0.495599 6 16 0 -1.240991 -1.757655 -0.553747 7 7 0 2.135256 0.568855 0.388191 8 1 0 2.559448 0.586382 1.307412 9 7 0 -0.160824 2.102412 0.433693 10 1 0 -0.254239 2.371686 1.401456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8418368 0.8182573 0.4456691 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 961.8330085990 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= 1.34D-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= 0.809953 -0.001787 -0.001348 0.586491 Ang= -71.82 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) = -2499.99740330 A.U. after 16 cycles NFock= 16 Conv=0.37D-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 0.003220663 0.000279872 0.000286236 2 16 -0.000805004 -0.001203411 -0.002271871 3 16 0.000815548 0.001801152 0.000632184 4 16 -0.001656438 0.001514381 0.000591745 5 16 -0.000222570 -0.000367181 -0.000040419 6 16 0.000047967 -0.001157970 0.000116775 7 7 0.005784669 0.000217174 -0.002527126 8 1 -0.001392049 -0.000423204 -0.000094661 9 7 -0.002150374 -0.000590232 0.000902822 10 1 -0.003642412 -0.000070581 0.002404314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784669 RMS 0.001787846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434729 RMS 0.001850933 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.31D-03 DEPred=-3.62D-03 R= 3.61D-01 Trust test= 3.61D-01 RLast= 5.44D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00651 0.01241 0.01430 0.05098 Eigenvalues --- 0.05435 0.08269 0.09100 0.11329 0.13192 Eigenvalues --- 0.15730 0.16026 0.17334 0.23352 0.23748 Eigenvalues --- 0.23790 0.24052 0.24816 0.24983 0.25279 Eigenvalues --- 0.34802 0.36289 0.45551 0.47530 RFO step: Lambda=-8.46219251D-04 EMin= 4.70435859D-03 Quartic linear search produced a step of -0.32687. Iteration 1 RMS(Cart)= 0.09458155 RMS(Int)= 0.00371084 Iteration 2 RMS(Cart)= 0.00443457 RMS(Int)= 0.00163283 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00163283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97297 0.00285 -0.00841 0.01326 0.00454 3.97751 R2 4.00630 -0.00034 -0.00084 -0.00175 -0.00244 4.00386 R3 3.20108 0.00264 -0.01285 0.02766 0.01469 3.21577 R4 3.20343 0.00173 -0.00609 0.00920 0.00322 3.20665 R5 3.19872 0.00343 -0.00849 0.02888 0.02006 3.21878 R6 3.99385 0.00059 -0.00096 0.00253 0.00195 3.99580 R7 3.22127 -0.00195 0.00191 -0.00452 -0.00264 3.21863 R8 3.99228 0.00028 -0.00117 0.00068 -0.00043 3.99184 R9 1.91340 -0.00029 0.00017 -0.00049 -0.00032 1.91309 R10 1.90647 0.00343 0.00207 0.00271 0.00478 1.91125 A1 1.90383 0.00119 0.00149 -0.00071 -0.00129 1.90255 A2 1.88795 -0.00053 0.00664 -0.00509 0.00025 1.88820 A3 1.90584 0.00306 0.01100 0.00799 0.01725 1.92309 A4 1.89789 -0.00083 -0.00214 0.00570 0.00180 1.89969 A5 1.90004 0.00068 -0.00465 0.01121 0.00727 1.90730 A6 1.86706 0.00017 -0.00333 -0.00212 -0.00735 1.85971 A7 2.19870 0.00100 0.00236 0.00503 0.00622 2.20492 A8 2.06271 -0.00190 -0.00194 -0.00390 -0.00618 2.05653 A9 2.01716 0.00087 -0.00015 0.00449 0.00394 2.02110 A10 2.21030 -0.00329 -0.01273 0.00094 -0.01039 2.19991 A11 2.02411 0.00144 0.00314 -0.00481 0.00325 2.02736 A12 2.04326 0.00176 0.00714 -0.00734 0.00457 2.04783 D1 -1.47607 -0.00224 -0.02186 -0.09345 -0.11359 -1.58965 D2 1.54669 -0.00047 0.00874 0.05011 0.05824 1.60493 D3 1.80923 -0.00295 -0.02077 -0.06676 -0.08931 1.71992 D4 -1.21573 -0.00210 -0.11640 0.05188 -0.06524 -1.28097 D5 1.58339 0.00069 0.01543 0.05177 0.06474 1.64813 D6 -1.45023 0.00090 0.01211 -0.01407 -0.00324 -1.45347 D7 -1.70718 0.00321 0.02561 0.11375 0.13985 -1.56733 D8 1.31666 0.00234 0.12256 -0.00587 0.11543 1.43209 D9 1.55730 0.00043 -0.00713 -0.04674 -0.05611 1.50119 D10 -1.69971 0.00088 -0.01003 -0.07648 -0.08699 -1.78669 D11 1.33639 0.00052 -0.00688 -0.01261 -0.02077 1.31562 D12 -1.60835 0.00040 0.00841 0.06794 0.07673 -1.53162 Item Value Threshold Converged? Maximum Force 0.003435 0.000015 NO RMS Force 0.001851 0.000010 NO Maximum Displacement 0.319414 0.000060 NO RMS Displacement 0.094357 0.000040 NO Predicted change in Energy=-7.910241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.096084 -2.130437 0.550692 2 16 0 -1.763834 -1.278361 -0.409926 3 16 0 -1.614613 1.748716 -0.258998 4 16 0 1.412277 1.903772 -0.396766 5 16 0 2.343364 0.224753 0.489247 6 16 0 1.664893 -1.533443 -0.465021 7 7 0 -0.090619 2.163289 0.361481 8 1 0 -0.052742 2.576580 1.284861 9 7 0 -2.091203 0.221224 0.324854 10 1 0 -2.505328 0.185033 1.246862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.104807 0.000000 3 S 4.243744 3.034509 0.000000 4 S 4.409952 4.495979 3.033988 0.000000 5 S 3.391401 4.465080 4.306730 2.114486 0.000000 6 S 2.118753 3.438643 4.644371 3.447162 2.112393 7 N 4.297896 3.903802 1.696887 1.703227 3.114245 8 H 4.764126 4.545406 2.346977 2.329553 3.450423 9 N 3.092219 1.701714 1.703306 3.952983 4.437615 10 H 3.413285 2.331584 2.346507 4.582926 4.907686 6 7 8 9 10 6 S 0.000000 7 N 4.175015 0.000000 8 H 4.785880 1.012361 0.000000 9 N 4.220310 2.788422 3.259546 0.000000 10 H 4.824360 3.244722 3.425803 1.011390 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 0.059108 -2.174819 0.502233 2 16 0 -1.723466 -1.507059 -0.395953 3 16 0 -1.933874 1.511506 -0.167390 4 16 0 1.047964 2.033056 -0.371628 5 16 0 2.196490 0.457700 0.447024 6 16 0 1.708473 -1.346143 -0.537961 7 7 0 -0.454635 2.091621 0.428214 8 1 0 -0.442144 2.484345 1.361213 9 7 0 -2.208529 -0.075726 0.386244 10 1 0 -2.590838 -0.183469 1.316373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8374755 0.8181194 0.4445837 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 960.4807718344 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= 1.37D-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= 0.724186 0.001299 -0.000261 -0.689604 Ang= 87.20 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) = -2499.99790667 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 0.001921701 -0.001533488 -0.000486105 2 16 -0.002116449 0.001901323 0.001116764 3 16 0.000077751 -0.002138615 0.000268407 4 16 -0.001594057 0.000684816 -0.000409825 5 16 -0.000895290 -0.000152303 0.000485669 6 16 -0.000303047 0.000264797 0.000522012 7 7 0.002957410 0.000778371 0.000165216 8 1 -0.000639439 0.000004779 0.000062806 9 7 0.000988577 0.000309116 -0.002515476 10 1 -0.000397157 -0.000118796 0.000790531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957410 RMS 0.001196337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001959723 RMS 0.000892551 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.03D-04 DEPred=-7.91D-04 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.4270D+00 8.6936D-01 Trust test= 6.36D-01 RLast= 2.90D-01 DXMaxT set to 8.69D-01 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.00770 0.01361 0.01892 0.04783 Eigenvalues --- 0.05922 0.08238 0.10822 0.11381 0.12552 Eigenvalues --- 0.15517 0.15906 0.17016 0.22656 0.23489 Eigenvalues --- 0.23792 0.23986 0.24384 0.24848 0.25680 Eigenvalues --- 0.34126 0.36203 0.45552 0.47137 RFO step: Lambda=-3.04553006D-04 EMin= 6.58795760D-03 Quartic linear search produced a step of -0.26581. Iteration 1 RMS(Cart)= 0.04230556 RMS(Int)= 0.00100906 Iteration 2 RMS(Cart)= 0.00102994 RMS(Int)= 0.00035475 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00035475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97751 0.00144 -0.00121 0.01341 0.01213 3.98964 R2 4.00386 -0.00062 0.00065 -0.00148 -0.00083 4.00303 R3 3.21577 -0.00151 -0.00391 0.00510 0.00125 3.21702 R4 3.20665 0.00048 -0.00086 0.00554 0.00477 3.21142 R5 3.21878 -0.00115 -0.00533 0.00726 0.00192 3.22070 R6 3.99580 0.00032 -0.00052 0.00057 0.00009 3.99589 R7 3.21863 -0.00196 0.00070 -0.00693 -0.00623 3.21240 R8 3.99184 0.00018 0.00011 0.00029 0.00032 3.99217 R9 1.91309 0.00003 0.00008 -0.00029 -0.00021 1.91288 R10 1.91125 0.00089 -0.00127 0.00335 0.00208 1.91333 A1 1.90255 -0.00032 0.00034 0.00421 0.00432 1.90687 A2 1.88820 0.00044 -0.00007 0.00578 0.00540 1.89361 A3 1.92309 0.00142 -0.00458 0.00903 0.00432 1.92741 A4 1.89969 -0.00135 -0.00048 -0.00853 -0.00881 1.89087 A5 1.90730 0.00032 -0.00193 0.00313 0.00074 1.90804 A6 1.85971 0.00062 0.00195 -0.00012 0.00196 1.86167 A7 2.20492 -0.00077 -0.00165 -0.00229 -0.00377 2.20115 A8 2.05653 -0.00024 0.00164 -0.00436 -0.00276 2.05378 A9 2.02110 0.00100 -0.00105 0.00621 0.00512 2.02623 A10 2.19991 0.00024 0.00276 0.00706 0.00927 2.20918 A11 2.02736 -0.00016 -0.00086 0.00092 -0.00095 2.02641 A12 2.04783 -0.00006 -0.00121 0.00048 -0.00175 2.04608 D1 -1.58965 0.00178 0.03019 0.04983 0.07933 -1.51032 D2 1.60493 -0.00141 -0.01548 -0.00134 -0.01763 1.58730 D3 1.71992 -0.00043 0.02374 -0.01821 0.00527 1.72519 D4 -1.28097 -0.00053 0.01734 -0.09134 -0.07425 -1.35521 D5 1.64813 0.00010 -0.01721 0.00740 -0.00970 1.63844 D6 -1.45347 0.00035 0.00086 0.02099 0.02183 -1.43164 D7 -1.56733 -0.00056 -0.03717 -0.03455 -0.07188 -1.63920 D8 1.43209 -0.00046 -0.03068 0.03938 0.00850 1.44059 D9 1.50119 0.00112 0.01492 0.00487 0.01970 1.52089 D10 -1.78669 0.00066 0.02312 0.03466 0.05785 -1.72885 D11 1.31562 0.00038 0.00552 0.02110 0.02660 1.34222 D12 -1.53162 -0.00127 -0.02040 -0.03939 -0.06009 -1.59170 Item Value Threshold Converged? Maximum Force 0.001960 0.000015 NO RMS Force 0.000893 0.000010 NO Maximum Displacement 0.101614 0.000060 NO RMS Displacement 0.042321 0.000040 NO Predicted change in Energy=-2.330373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.092583 -2.184209 0.512926 2 16 0 -1.790034 -1.304688 -0.382835 3 16 0 -1.593299 1.730284 -0.278342 4 16 0 1.429493 1.921643 -0.375421 5 16 0 2.304234 0.218330 0.521691 6 16 0 1.650545 -1.517627 -0.489286 7 7 0 -0.083546 2.191246 0.351066 8 1 0 -0.066949 2.615034 1.270186 9 7 0 -2.058059 0.212308 0.341710 10 1 0 -2.493691 0.198804 1.255593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.111228 0.000000 3 S 4.266323 3.043136 0.000000 4 S 4.468098 4.557919 3.030398 0.000000 5 S 3.393671 4.461028 4.256386 2.114535 0.000000 6 S 2.118315 3.448805 4.595209 3.448247 2.112565 7 N 4.378457 3.958821 1.699410 1.699928 3.102096 8 H 4.858687 4.589741 2.347438 2.329839 3.453540 9 N 3.104143 1.702375 1.704323 3.949572 4.366007 10 H 3.463470 2.332396 2.347146 4.584731 4.853769 6 7 8 9 10 6 S 0.000000 7 N 4.179593 0.000000 8 H 4.808785 1.012252 0.000000 9 N 4.175760 2.795529 3.255714 0.000000 10 H 4.813048 3.255272 3.424537 1.012493 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 -1.833032 -1.247402 0.472048 2 16 0 -2.226377 0.652913 -0.359435 3 16 0 0.246575 2.418330 -0.190637 4 16 0 2.309483 0.205027 -0.360973 5 16 0 1.544248 -1.580532 0.474162 6 16 0 -0.211671 -2.139100 -0.559125 7 7 0 1.558683 1.520869 0.410139 8 1 0 1.895820 1.744697 1.337982 9 7 0 -1.223315 1.795561 0.406270 10 1 0 -1.511001 2.092506 1.330501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8355968 0.8165836 0.4433823 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 959.5705158647 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= 1.36D-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= 0.876396 -0.000863 0.000268 0.481590 Ang= -57.58 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) = -2499.99805037 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 0.001078161 -0.000125696 0.000276283 2 16 0.000048458 0.003125894 0.000068087 3 16 -0.000458751 -0.001786021 0.000554268 4 16 -0.001334395 -0.000356957 0.000203404 5 16 0.000405421 -0.000232046 0.000249564 6 16 -0.000768902 -0.000140101 0.000209783 7 7 0.000980431 0.000060963 -0.000830656 8 1 -0.000353156 -0.000192885 0.000204081 9 7 -0.000017547 -0.000297658 -0.000941270 10 1 0.000420279 -0.000055494 0.000006456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125894 RMS 0.000829422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414405 RMS 0.000757305 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.44D-04 DEPred=-2.33D-04 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4621D+00 4.8847D-01 Trust test= 6.17D-01 RLast= 1.63D-01 DXMaxT set to 8.69D-01 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00645 0.01166 0.01378 0.01919 0.05005 Eigenvalues --- 0.05888 0.08648 0.10691 0.11372 0.12825 Eigenvalues --- 0.13460 0.15861 0.16630 0.22229 0.23555 Eigenvalues --- 0.23794 0.23988 0.24808 0.25419 0.28618 Eigenvalues --- 0.33492 0.36100 0.45556 0.47082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.32672695D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72732 0.27268 Iteration 1 RMS(Cart)= 0.01767886 RMS(Int)= 0.00021490 Iteration 2 RMS(Cart)= 0.00021130 RMS(Int)= 0.00008899 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98964 0.00069 -0.00331 0.00683 0.00356 3.99321 R2 4.00303 -0.00098 0.00023 -0.00319 -0.00296 4.00007 R3 3.21702 -0.00241 -0.00034 -0.00678 -0.00714 3.20988 R4 3.21142 -0.00038 -0.00130 0.00120 -0.00014 3.21128 R5 3.22070 -0.00220 -0.00052 -0.00466 -0.00517 3.21553 R6 3.99589 0.00016 -0.00003 0.00087 0.00081 3.99670 R7 3.21240 -0.00091 0.00170 -0.00467 -0.00297 3.20943 R8 3.99217 -0.00032 -0.00009 -0.00056 -0.00062 3.99155 R9 1.91288 0.00010 0.00006 0.00004 0.00010 1.91298 R10 1.91333 -0.00017 -0.00057 0.00136 0.00079 1.91412 A1 1.90687 -0.00038 -0.00118 0.00016 -0.00085 1.90601 A2 1.89361 0.00090 -0.00147 0.00527 0.00387 1.89748 A3 1.92741 -0.00029 -0.00118 0.00353 0.00236 1.92977 A4 1.89087 0.00085 0.00240 -0.00311 -0.00072 1.89015 A5 1.90804 -0.00098 -0.00020 -0.00052 -0.00069 1.90735 A6 1.86167 -0.00037 -0.00054 -0.00122 -0.00170 1.85997 A7 2.20115 0.00006 0.00103 -0.00147 -0.00049 2.20065 A8 2.05378 -0.00038 0.00075 -0.00377 -0.00299 2.05079 A9 2.02623 0.00032 -0.00140 0.00393 0.00258 2.02881 A10 2.20918 -0.00094 -0.00253 -0.00413 -0.00653 2.20265 A11 2.02641 0.00043 0.00026 0.00176 0.00213 2.02854 A12 2.04608 0.00051 0.00048 0.00200 0.00259 2.04867 D1 -1.51032 -0.00081 -0.02163 0.00004 -0.02145 -1.53178 D2 1.58730 -0.00008 0.00481 -0.02244 -0.01741 1.56989 D3 1.72519 0.00057 -0.00144 0.01687 0.01557 1.74076 D4 -1.35521 0.00070 0.02025 0.02430 0.04467 -1.31054 D5 1.63844 -0.00010 0.00264 -0.02247 -0.01974 1.61869 D6 -1.43164 0.00000 -0.00595 0.00035 -0.00551 -1.43715 D7 -1.63920 0.00015 0.01960 0.00273 0.02244 -1.61677 D8 1.44059 0.00002 -0.00232 -0.00478 -0.00698 1.43361 D9 1.52089 0.00015 -0.00537 0.02629 0.02103 1.54193 D10 -1.72885 -0.00028 -0.01577 0.00166 -0.01402 -1.74287 D11 1.34222 -0.00040 -0.00725 -0.02113 -0.02829 1.31392 D12 -1.59170 0.00025 0.01638 -0.00369 0.01278 -1.57892 Item Value Threshold Converged? Maximum Force 0.002414 0.000015 NO RMS Force 0.000757 0.000010 NO Maximum Displacement 0.037428 0.000060 NO RMS Displacement 0.017662 0.000040 NO Predicted change in Energy=-6.850033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.094937 -2.180987 0.512054 2 16 0 -1.776875 -1.284882 -0.400814 3 16 0 -1.605475 1.739541 -0.265218 4 16 0 1.415706 1.908775 -0.391527 5 16 0 2.298220 0.219988 0.526207 6 16 0 1.661743 -1.528961 -0.472606 7 7 0 -0.086739 2.193050 0.347570 8 1 0 -0.060217 2.609754 1.269749 9 7 0 -2.063706 0.216596 0.339811 10 1 0 -2.481610 0.188251 1.262059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.113113 0.000000 3 S 4.272753 3.032310 0.000000 4 S 4.452489 4.515762 3.028552 0.000000 5 S 3.389998 4.441892 4.263124 2.114963 0.000000 6 S 2.116747 3.448017 4.626103 3.447483 2.112239 7 N 4.377137 3.938610 1.699335 1.698357 3.100470 8 H 4.850414 4.572296 2.345467 2.330141 3.438905 9 N 3.107109 1.698597 1.701587 3.937592 4.365908 10 H 3.445577 2.330648 2.346634 4.569860 4.836244 6 7 8 9 10 6 S 0.000000 7 N 4.193238 0.000000 8 H 4.809357 1.012304 0.000000 9 N 4.193561 2.795502 3.256679 0.000000 10 H 4.808872 3.254369 3.424453 1.012911 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 -2.142555 -0.564879 0.471108 2 16 0 -1.859261 1.350468 -0.375319 3 16 0 1.041686 2.210107 -0.174248 4 16 0 2.228309 -0.568873 -0.377530 5 16 0 0.927989 -2.001477 0.476799 6 16 0 -0.920310 -1.962904 -0.544895 7 7 0 1.976107 0.915649 0.407968 8 1 0 2.365291 1.001465 1.338522 9 7 0 -0.553937 2.104644 0.407357 10 1 0 -0.734229 2.457437 1.339570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8296680 0.8248745 0.4442286 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 960.2549048472 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= 1.36D-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= 0.985594 0.000364 -0.000008 0.169126 Ang= 19.47 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) = -2499.99810384 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.000702388 0.000071821 -0.000066068 2 16 -0.000552922 0.000484697 -0.000195119 3 16 -0.000321825 -0.000499925 -0.000175567 4 16 -0.000342504 0.000028364 0.000423788 5 16 0.000589849 -0.000095796 -0.000097337 6 16 -0.000711078 0.000023336 0.000351699 7 7 0.000268706 -0.000014968 -0.000326568 8 1 -0.000023237 0.000005872 0.000107991 9 7 0.000208867 -0.000017565 0.000307003 10 1 0.000181754 0.000014164 -0.000329823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711078 RMS 0.000328206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582176 RMS 0.000275492 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.35D-05 DEPred=-6.85D-05 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 1.4621D+00 2.2810D-01 Trust test= 7.81D-01 RLast= 7.60D-02 DXMaxT set to 8.69D-01 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00719 0.01305 0.01650 0.01923 0.05283 Eigenvalues --- 0.06041 0.08620 0.11104 0.11299 0.12725 Eigenvalues --- 0.12968 0.15874 0.16763 0.20200 0.23567 Eigenvalues --- 0.23794 0.23970 0.24828 0.25387 0.26012 Eigenvalues --- 0.33296 0.35902 0.45554 0.47425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.67867966D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82544 0.11753 0.05704 Iteration 1 RMS(Cart)= 0.01099333 RMS(Int)= 0.00006377 Iteration 2 RMS(Cart)= 0.00006790 RMS(Int)= 0.00002305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99321 0.00038 -0.00131 0.00473 0.00343 3.99663 R2 4.00007 -0.00050 0.00056 -0.00349 -0.00293 3.99714 R3 3.20988 -0.00045 0.00117 -0.00604 -0.00487 3.20501 R4 3.21128 0.00022 -0.00025 0.00135 0.00109 3.21237 R5 3.21553 -0.00043 0.00079 -0.00441 -0.00361 3.21192 R6 3.99670 0.00005 -0.00015 0.00101 0.00085 3.99755 R7 3.20943 -0.00024 0.00087 -0.00279 -0.00192 3.20751 R8 3.99155 -0.00003 0.00009 -0.00016 -0.00006 3.99149 R9 1.91298 0.00010 -0.00001 0.00019 0.00019 1.91317 R10 1.91412 -0.00038 -0.00026 0.00005 -0.00021 1.91392 A1 1.90601 0.00003 -0.00010 -0.00046 -0.00053 1.90548 A2 1.89748 -0.00015 -0.00098 -0.00017 -0.00116 1.89632 A3 1.92977 -0.00010 -0.00066 0.00088 0.00021 1.92998 A4 1.89015 0.00048 0.00063 0.00239 0.00301 1.89316 A5 1.90735 -0.00056 0.00008 -0.00190 -0.00184 1.90551 A6 1.85997 0.00038 0.00019 0.00143 0.00162 1.86159 A7 2.20065 0.00016 0.00030 0.00044 0.00074 2.20140 A8 2.05079 -0.00011 0.00068 -0.00255 -0.00184 2.04895 A9 2.02881 -0.00006 -0.00074 0.00193 0.00122 2.03002 A10 2.20265 -0.00017 0.00061 -0.00251 -0.00187 2.20077 A11 2.02854 0.00010 -0.00032 0.00082 0.00051 2.02905 A12 2.04867 0.00008 -0.00035 0.00075 0.00041 2.04908 D1 -1.53178 0.00010 -0.00078 0.00256 0.00182 -1.52996 D2 1.56989 0.00043 0.00404 0.00993 0.01402 1.58391 D3 1.74076 0.00009 -0.00302 -0.00948 -0.01247 1.72829 D4 -1.31054 -0.00008 -0.00356 0.00314 -0.00039 -1.31093 D5 1.61869 0.00002 0.00400 0.01372 0.01774 1.63644 D6 -1.43715 0.00003 -0.00028 0.01617 0.01593 -1.42122 D7 -1.61677 -0.00032 0.00018 -0.00596 -0.00574 -1.62251 D8 1.43361 -0.00014 0.00073 -0.01871 -0.01795 1.41566 D9 1.54193 -0.00058 -0.00480 -0.01401 -0.01877 1.52316 D10 -1.74287 -0.00003 -0.00085 0.00311 0.00230 -1.74058 D11 1.31392 -0.00003 0.00342 0.00050 0.00396 1.31788 D12 -1.57892 0.00026 0.00120 -0.00083 0.00040 -1.57852 Item Value Threshold Converged? Maximum Force 0.000582 0.000015 NO RMS Force 0.000275 0.000010 NO Maximum Displacement 0.021923 0.000060 NO RMS Displacement 0.010995 0.000040 NO Predicted change in Energy=-1.612585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.093251 -2.172956 0.518196 2 16 0 -1.783638 -1.287303 -0.393465 3 16 0 -1.599978 1.731692 -0.275786 4 16 0 1.421326 1.914434 -0.383279 5 16 0 2.308857 0.220210 0.520532 6 16 0 1.654887 -1.521887 -0.478888 7 7 0 -0.085754 2.186747 0.348515 8 1 0 -0.067735 2.598153 1.273383 9 7 0 -2.067974 0.216854 0.336703 10 1 0 -2.480629 0.195181 1.261373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.114927 0.000000 3 S 4.259919 3.026865 0.000000 4 S 4.451219 4.530234 3.028734 0.000000 5 S 3.390777 4.456064 4.265875 2.115415 0.000000 6 S 2.115196 3.447576 4.606644 3.445575 2.112207 7 N 4.363010 3.937304 1.699911 1.697342 3.103389 8 H 4.830573 4.562836 2.344877 2.330087 3.445227 9 N 3.105425 1.696019 1.699676 3.946564 4.380692 10 H 3.443829 2.328528 2.345052 4.570117 4.846509 6 7 8 9 10 6 S 0.000000 7 N 4.179520 0.000000 8 H 4.797146 1.012404 0.000000 9 N 4.189045 2.794604 3.247909 0.000000 10 H 4.804094 3.245777 3.405360 1.012803 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 -1.439064 -1.676595 0.475126 2 16 0 -2.305485 0.058343 -0.368806 3 16 0 -0.398515 2.401574 -0.182676 4 16 0 2.164019 0.797631 -0.367102 5 16 0 1.906975 -1.127616 0.470950 6 16 0 0.353687 -2.128164 -0.552581 7 7 0 1.102544 1.869111 0.411467 8 1 0 1.363771 2.160258 1.345252 9 7 0 -1.655805 1.420467 0.405155 10 1 0 -1.996821 1.609920 1.339813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8330429 0.8223521 0.4444119 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 960.4949554552 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= 1.36D-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= 0.954812 -0.000424 -0.000133 -0.297211 Ang= -34.58 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) = -2499.99811368 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.000398210 -0.000049446 -0.000091138 2 16 -0.000036516 -0.000658922 -0.000416056 3 16 -0.000444818 0.000787651 -0.000123852 4 16 -0.000060637 -0.000082021 0.000004831 5 16 0.000206985 -0.000082788 0.000083054 6 16 -0.000288891 -0.000146709 0.000153486 7 7 0.000068776 -0.000081649 0.000034873 8 1 0.000052957 0.000175835 -0.000039386 9 7 0.000163571 0.000057733 0.000681033 10 1 -0.000059638 0.000080318 -0.000286844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787651 RMS 0.000285258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859025 RMS 0.000247146 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -9.84D-06 DEPred=-1.61D-05 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.4621D+00 1.2518D-01 Trust test= 6.10D-01 RLast= 4.17D-02 DXMaxT set to 8.69D-01 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01043 0.01559 0.01810 0.02063 0.05284 Eigenvalues --- 0.06058 0.07554 0.09261 0.11379 0.12878 Eigenvalues --- 0.13067 0.15847 0.16728 0.18196 0.23713 Eigenvalues --- 0.23792 0.24072 0.24656 0.25372 0.29480 Eigenvalues --- 0.33188 0.36502 0.45545 0.47473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.04439646D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58303 0.41122 0.00331 0.00244 Iteration 1 RMS(Cart)= 0.00608120 RMS(Int)= 0.00002566 Iteration 2 RMS(Cart)= 0.00002483 RMS(Int)= 0.00001306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99663 0.00020 -0.00148 0.00387 0.00239 3.99902 R2 3.99714 -0.00033 0.00124 -0.00279 -0.00155 3.99559 R3 3.20501 0.00086 0.00207 -0.00056 0.00151 3.20652 R4 3.21237 0.00020 -0.00047 0.00164 0.00118 3.21355 R5 3.21192 0.00056 0.00153 -0.00140 0.00013 3.21206 R6 3.99755 0.00021 -0.00036 0.00128 0.00092 3.99848 R7 3.20751 0.00012 0.00083 -0.00158 -0.00074 3.20677 R8 3.99149 0.00007 0.00003 0.00027 0.00029 3.99178 R9 1.91317 0.00004 -0.00008 0.00017 0.00009 1.91326 R10 1.91392 -0.00024 0.00008 -0.00052 -0.00045 1.91347 A1 1.90548 -0.00004 0.00022 -0.00068 -0.00046 1.90502 A2 1.89632 0.00012 0.00045 -0.00143 -0.00097 1.89535 A3 1.92998 -0.00043 -0.00011 -0.00224 -0.00233 1.92765 A4 1.89316 0.00037 -0.00123 0.00313 0.00191 1.89508 A5 1.90551 0.00000 0.00077 -0.00078 -0.00001 1.90550 A6 1.86159 0.00003 -0.00067 0.00200 0.00134 1.86292 A7 2.20140 -0.00003 -0.00030 0.00019 -0.00010 2.20130 A8 2.04895 0.00008 0.00079 -0.00103 -0.00024 2.04871 A9 2.03002 -0.00005 -0.00054 0.00078 0.00024 2.03027 A10 2.20077 0.00015 0.00080 0.00072 0.00149 2.20226 A11 2.02905 -0.00001 -0.00022 0.00059 0.00032 2.02938 A12 2.04908 -0.00012 -0.00018 -0.00015 -0.00037 2.04871 D1 -1.52996 0.00009 -0.00083 0.00163 0.00079 -1.52917 D2 1.58391 -0.00001 -0.00570 -0.00121 -0.00691 1.57700 D3 1.72829 0.00020 0.00510 0.00614 0.01124 1.73953 D4 -1.31093 -0.00005 0.00009 -0.00770 -0.00762 -1.31856 D5 1.63644 -0.00031 -0.00726 -0.00422 -0.01147 1.62496 D6 -1.42122 -0.00033 -0.00666 -0.00343 -0.01010 -1.43132 D7 -1.62251 0.00000 0.00244 -0.00469 -0.00226 -1.62477 D8 1.41566 0.00025 0.00750 0.00933 0.01683 1.43249 D9 1.52316 0.00005 0.00766 -0.00071 0.00695 1.53011 D10 -1.74058 -0.00007 -0.00102 0.00175 0.00072 -1.73985 D11 1.31788 -0.00004 -0.00155 0.00089 -0.00066 1.31722 D12 -1.57852 0.00006 -0.00009 0.00137 0.00127 -1.57725 Item Value Threshold Converged? Maximum Force 0.000859 0.000015 NO RMS Force 0.000247 0.000010 NO Maximum Displacement 0.015447 0.000060 NO RMS Displacement 0.006081 0.000040 NO Predicted change in Energy=-9.463938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.093018 -2.178823 0.514547 2 16 0 -1.780891 -1.285520 -0.397242 3 16 0 -1.603862 1.735429 -0.270520 4 16 0 1.417731 1.910752 -0.385646 5 16 0 2.306227 0.218827 0.522655 6 16 0 1.657201 -1.525823 -0.475859 7 7 0 -0.086625 2.190759 0.347936 8 1 0 -0.065665 2.606327 1.270934 9 7 0 -2.062365 0.216731 0.339784 10 1 0 -2.482621 0.192465 1.260699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116192 0.000000 3 S 4.268531 3.028783 0.000000 4 S 4.451667 4.521888 3.028864 0.000000 5 S 3.391927 4.451270 4.268255 2.115903 0.000000 6 S 2.114375 3.447377 4.616543 3.446090 2.112361 7 N 4.372762 3.938317 1.700536 1.696949 3.105605 8 H 4.844640 4.568510 2.345334 2.329924 3.447600 9 N 3.106051 1.696818 1.699747 3.937896 4.372418 10 H 3.448181 2.329299 2.344693 4.568994 4.845458 6 7 8 9 10 6 S 0.000000 7 N 4.187189 0.000000 8 H 4.805645 1.012453 0.000000 9 N 4.187713 2.792919 3.250234 0.000000 10 H 4.806899 3.250709 3.415920 1.012565 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 -1.672077 -1.450841 0.472957 2 16 0 -2.268004 0.395746 -0.371586 3 16 0 -0.041162 2.439638 -0.178687 4 16 0 2.253245 0.471747 -0.371341 5 16 0 1.719369 -1.393692 0.472554 6 16 0 0.037235 -2.161377 -0.548795 7 7 0 1.368254 1.691348 0.409044 8 1 0 1.674961 1.942531 1.340655 9 7 0 -1.424274 1.644625 0.407910 10 1 0 -1.740492 1.886102 1.339029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8305894 0.8240776 0.4441820 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 960.3041341598 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= 1.36D-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= 0.997290 0.000059 -0.000019 0.073569 Ang= 8.44 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) = -2499.99811541 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000187804 0.000137140 -0.000103440 2 16 0.000056330 -0.000239473 -0.000165134 3 16 0.000076189 0.000247148 -0.000138153 4 16 0.000102882 0.000100597 -0.000086127 5 16 0.000048960 -0.000026421 0.000105044 6 16 -0.000253077 -0.000133332 0.000047181 7 7 -0.000185189 -0.000056159 0.000055175 8 1 0.000053608 0.000018973 -0.000020204 9 7 -0.000119010 -0.000033983 0.000399315 10 1 0.000031503 -0.000014492 -0.000093656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399315 RMS 0.000140680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274067 RMS 0.000090690 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.73D-06 DEPred=-9.46D-06 R= 1.82D-01 Trust test= 1.82D-01 RLast= 2.89D-02 DXMaxT set to 8.69D-01 ITU= 0 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01058 0.01514 0.01805 0.02131 0.05258 Eigenvalues --- 0.05932 0.08742 0.09131 0.11521 0.12900 Eigenvalues --- 0.13351 0.15729 0.16684 0.17005 0.23767 Eigenvalues --- 0.23814 0.24048 0.24546 0.26887 0.27504 Eigenvalues --- 0.33300 0.36284 0.45557 0.47148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.88627305D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00868 -0.04784 -0.01095 0.03672 0.01339 Iteration 1 RMS(Cart)= 0.00089321 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99902 -0.00004 -0.00045 0.00009 -0.00036 3.99866 R2 3.99559 -0.00025 0.00026 -0.00149 -0.00123 3.99436 R3 3.20652 0.00024 0.00054 0.00012 0.00067 3.20719 R4 3.21355 -0.00002 -0.00009 -0.00008 -0.00017 3.21337 R5 3.21206 0.00027 0.00038 0.00080 0.00117 3.21323 R6 3.99848 0.00009 -0.00007 0.00051 0.00044 3.99892 R7 3.20677 0.00011 0.00030 0.00004 0.00034 3.20711 R8 3.99178 0.00008 0.00003 0.00027 0.00030 3.99208 R9 1.91326 -0.00001 -0.00001 0.00000 -0.00001 1.91325 R10 1.91347 -0.00010 -0.00006 -0.00018 -0.00024 1.91323 A1 1.90502 0.00005 0.00000 -0.00026 -0.00025 1.90477 A2 1.89535 -0.00008 -0.00023 -0.00039 -0.00061 1.89474 A3 1.92765 -0.00003 -0.00020 -0.00004 -0.00024 1.92741 A4 1.89508 -0.00006 0.00005 -0.00011 -0.00005 1.89502 A5 1.90550 -0.00001 0.00010 -0.00049 -0.00039 1.90511 A6 1.86292 0.00001 0.00001 -0.00013 -0.00011 1.86281 A7 2.20130 0.00005 0.00005 0.00025 0.00030 2.20160 A8 2.04871 0.00003 0.00026 -0.00008 0.00018 2.04889 A9 2.03027 -0.00008 -0.00024 -0.00018 -0.00042 2.02985 A10 2.20226 -0.00007 0.00029 -0.00101 -0.00071 2.20155 A11 2.02938 0.00002 -0.00011 0.00039 0.00028 2.02965 A12 2.04871 0.00005 -0.00013 0.00067 0.00055 2.04926 D1 -1.52917 -0.00005 -0.00005 -0.00019 -0.00024 -1.52942 D2 1.57700 0.00006 0.00050 0.00038 0.00089 1.57789 D3 1.73953 0.00003 -0.00026 0.00109 0.00083 1.74036 D4 -1.31856 -0.00001 -0.00130 0.00036 -0.00093 -1.31949 D5 1.62496 0.00001 0.00032 -0.00043 -0.00010 1.62486 D6 -1.43132 -0.00002 -0.00073 -0.00037 -0.00109 -1.43241 D7 -1.62477 -0.00003 0.00004 -0.00120 -0.00115 -1.62593 D8 1.43249 0.00001 0.00108 -0.00048 0.00061 1.43310 D9 1.53011 0.00000 -0.00052 0.00033 -0.00019 1.52992 D10 -1.73985 0.00000 -0.00016 0.00102 0.00087 -1.73899 D11 1.31722 0.00003 0.00090 0.00097 0.00187 1.31909 D12 -1.57725 -0.00006 0.00016 -0.00122 -0.00106 -1.57831 Item Value Threshold Converged? Maximum Force 0.000274 0.000015 NO RMS Force 0.000091 0.000010 NO Maximum Displacement 0.002866 0.000060 NO RMS Displacement 0.000893 0.000040 NO Predicted change in Energy=-6.826860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.092957 -2.178925 0.514101 2 16 0 -1.780823 -1.285910 -0.397537 3 16 0 -1.603634 1.735346 -0.270718 4 16 0 1.418286 1.910889 -0.385112 5 16 0 2.305926 0.218317 0.523367 6 16 0 1.656311 -1.525601 -0.476379 7 7 0 -0.086603 2.191002 0.347751 8 1 0 -0.065732 2.607844 1.270171 9 7 0 -2.061940 0.216283 0.340556 10 1 0 -2.482723 0.191881 1.261085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116000 0.000000 3 S 4.268443 3.029103 0.000000 4 S 4.451856 4.522607 3.029176 0.000000 5 S 3.391386 4.451099 4.268092 2.116138 0.000000 6 S 2.113722 3.446384 4.615551 3.445932 2.112520 7 N 4.373097 3.938877 1.700444 1.697128 3.105886 8 H 4.846189 4.569913 2.345365 2.329811 3.448525 9 N 3.105485 1.697171 1.700368 3.938307 4.371691 10 H 3.448143 2.329711 2.345528 4.569773 4.845213 6 7 8 9 10 6 S 0.000000 7 N 4.186893 0.000000 8 H 4.806375 1.012448 0.000000 9 N 4.186518 2.793121 3.250937 0.000000 10 H 4.806259 3.251470 3.417426 1.012436 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 -1.711356 -1.404143 0.472850 2 16 0 -2.256427 0.457968 -0.371481 3 16 0 0.026369 2.439694 -0.178944 4 16 0 2.265917 0.409091 -0.371248 5 16 0 1.679832 -1.440728 0.472976 6 16 0 -0.022939 -2.160715 -0.549242 7 7 0 1.414785 1.653158 0.408570 8 1 0 1.729329 1.896769 1.339573 9 7 0 -1.378179 1.682755 0.408883 10 1 0 -1.687903 1.933182 1.339681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8307653 0.8239619 0.4442206 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 960.3091541765 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= 1.36D-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= 0.999904 -0.000015 -0.000010 0.013834 Ang= -1.59 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) = -2499.99811592 A.U. after 10 cycles NFock= 10 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 0.000110496 0.000051895 -0.000066293 2 16 -0.000010120 -0.000046731 -0.000016275 3 16 0.000017743 -0.000006475 0.000025596 4 16 0.000038303 0.000052333 -0.000048514 5 16 0.000027206 0.000010736 0.000049388 6 16 -0.000116939 -0.000091233 0.000030770 7 7 -0.000095917 -0.000033244 0.000031788 8 1 0.000024772 -0.000005564 -0.000011485 9 7 -0.000001412 0.000062224 0.000008417 10 1 0.000005868 0.000006058 -0.000003392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116939 RMS 0.000048915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124714 RMS 0.000031369 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -5.15D-07 DEPred=-6.83D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 4.07D-03 DXMaxT set to 8.69D-01 ITU= 0 0 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01088 0.01497 0.01901 0.02137 0.05285 Eigenvalues --- 0.06031 0.08574 0.08836 0.11692 0.12921 Eigenvalues --- 0.13521 0.14778 0.15987 0.16956 0.21897 Eigenvalues --- 0.23794 0.23879 0.24208 0.26048 0.29515 Eigenvalues --- 0.33711 0.36287 0.45576 0.47293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.44884197D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16321 -0.14947 0.00111 -0.01552 0.00067 Iteration 1 RMS(Cart)= 0.00034922 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99866 0.00001 0.00002 0.00015 0.00017 3.99883 R2 3.99436 -0.00012 -0.00026 -0.00061 -0.00087 3.99349 R3 3.20719 0.00004 0.00006 0.00043 0.00049 3.20768 R4 3.21337 -0.00003 0.00000 -0.00006 -0.00006 3.21331 R5 3.21323 -0.00003 0.00014 -0.00039 -0.00025 3.21298 R6 3.99892 0.00004 0.00010 0.00022 0.00031 3.99923 R7 3.20711 0.00005 0.00002 0.00009 0.00011 3.20722 R8 3.99208 0.00006 0.00005 0.00026 0.00031 3.99240 R9 1.91325 -0.00001 0.00000 -0.00003 -0.00003 1.91322 R10 1.91323 -0.00001 -0.00005 -0.00001 -0.00006 1.91316 A1 1.90477 0.00003 -0.00005 0.00017 0.00012 1.90489 A2 1.89474 -0.00002 -0.00013 0.00001 -0.00012 1.89461 A3 1.92741 -0.00001 -0.00007 -0.00007 -0.00014 1.92727 A4 1.89502 -0.00004 0.00006 -0.00026 -0.00019 1.89483 A5 1.90511 0.00001 -0.00009 0.00000 -0.00009 1.90502 A6 1.86281 -0.00001 0.00002 -0.00002 0.00001 1.86281 A7 2.20160 0.00002 0.00006 0.00006 0.00012 2.20173 A8 2.04889 0.00001 0.00000 0.00012 0.00012 2.04900 A9 2.02985 -0.00003 -0.00005 -0.00013 -0.00017 2.02968 A10 2.20155 0.00001 -0.00012 0.00012 0.00000 2.20155 A11 2.02965 0.00000 0.00006 -0.00003 0.00002 2.02968 A12 2.04926 -0.00001 0.00009 -0.00014 -0.00005 2.04921 D1 -1.52942 0.00000 0.00001 -0.00030 -0.00028 -1.52970 D2 1.57789 0.00000 0.00027 0.00021 0.00048 1.57837 D3 1.74036 -0.00001 0.00009 -0.00056 -0.00046 1.73990 D4 -1.31949 0.00000 -0.00029 0.00021 -0.00009 -1.31957 D5 1.62486 0.00001 0.00010 0.00060 0.00070 1.62556 D6 -1.43241 0.00000 -0.00008 -0.00022 -0.00030 -1.43271 D7 -1.62593 0.00000 -0.00032 0.00066 0.00034 -1.62559 D8 1.43310 0.00000 0.00007 -0.00011 -0.00004 1.43306 D9 1.52992 -0.00001 -0.00023 -0.00024 -0.00047 1.52944 D10 -1.73899 -0.00002 0.00019 -0.00077 -0.00057 -1.73956 D11 1.31909 0.00000 0.00037 0.00005 0.00043 1.31952 D12 -1.57831 0.00000 -0.00016 0.00034 0.00018 -1.57813 Item Value Threshold Converged? Maximum Force 0.000125 0.000015 NO RMS Force 0.000031 0.000010 NO Maximum Displacement 0.000894 0.000060 NO RMS Displacement 0.000349 0.000040 NO Predicted change in Energy=-1.186010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.092654 -2.178478 0.514274 2 16 0 -1.780845 -1.286057 -0.397556 3 16 0 -1.603699 1.735318 -0.270717 4 16 0 1.418331 1.911024 -0.385148 5 16 0 2.306308 0.218361 0.523221 6 16 0 1.656143 -1.525639 -0.476374 7 7 0 -0.086637 2.190529 0.347920 8 1 0 -0.065656 2.607534 1.270247 9 7 0 -2.062209 0.216424 0.340457 10 1 0 -2.482971 0.192109 1.260962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116091 0.000000 3 S 4.268169 3.029220 0.000000 4 S 4.451524 4.522854 3.029296 0.000000 5 S 3.391156 4.451508 4.268447 2.116304 0.000000 6 S 2.113262 3.446230 4.615485 3.446089 2.112686 7 N 4.372177 3.938620 1.700413 1.697187 3.105859 8 H 4.845424 4.569846 2.345400 2.329738 3.448537 9 N 3.105627 1.697433 1.700237 3.938570 4.372339 10 H 3.448310 2.329943 2.345347 4.569957 4.845838 6 7 8 9 10 6 S 0.000000 7 N 4.186484 0.000000 8 H 4.806079 1.012433 0.000000 9 N 4.186662 2.792853 3.250867 0.000000 10 H 4.806377 3.251114 3.417276 1.012403 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 -1.685041 -1.434963 0.473010 2 16 0 -2.264568 0.416734 -0.371505 3 16 0 -0.018175 2.439803 -0.178922 4 16 0 2.258161 0.450349 -0.371275 5 16 0 1.706024 -1.410135 0.472812 6 16 0 0.016194 -2.160673 -0.549250 7 7 0 1.384038 1.678324 0.408744 8 1 0 1.694287 1.927656 1.339657 9 7 0 -1.408739 1.657682 0.408805 10 1 0 -1.722896 1.902471 1.339581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8307589 0.8239594 0.4442197 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 960.3060179438 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= 1.36D-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= 0.999958 -0.000006 -0.000020 -0.009113 Ang= -1.04 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) = -2499.99811594 A.U. after 9 cycles NFock= 9 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 0.000039450 0.000011935 -0.000035168 2 16 -0.000016662 0.000049549 0.000043787 3 16 0.000031045 0.000008049 0.000011941 4 16 0.000016593 0.000006513 -0.000017599 5 16 0.000001154 0.000031976 0.000016480 6 16 -0.000044887 -0.000047838 0.000005033 7 7 -0.000049174 -0.000001541 0.000013889 8 1 0.000010255 -0.000001896 -0.000000997 9 7 0.000015984 -0.000041836 -0.000058008 10 1 -0.000003758 -0.000014912 0.000020642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058008 RMS 0.000028145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060873 RMS 0.000018061 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -2.10D-08 DEPred=-1.19D-07 R= 1.77D-01 Trust test= 1.77D-01 RLast= 1.86D-03 DXMaxT set to 8.69D-01 ITU= 0 0 0 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01088 0.01505 0.01980 0.02134 0.05271 Eigenvalues --- 0.06254 0.07404 0.08945 0.11748 0.12908 Eigenvalues --- 0.13439 0.14271 0.16056 0.17518 0.19867 Eigenvalues --- 0.23815 0.24112 0.24405 0.26058 0.29655 Eigenvalues --- 0.32814 0.36880 0.45545 0.48079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.61184135D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02897 0.02837 -0.06081 0.00333 0.00014 Iteration 1 RMS(Cart)= 0.00016060 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99883 0.00000 -0.00002 0.00013 0.00010 3.99894 R2 3.99349 -0.00005 -0.00009 -0.00039 -0.00048 3.99301 R3 3.20768 -0.00006 0.00005 -0.00029 -0.00024 3.20744 R4 3.21331 -0.00003 -0.00002 -0.00005 -0.00007 3.21325 R5 3.21298 0.00001 0.00006 0.00009 0.00015 3.21313 R6 3.99923 0.00000 0.00003 0.00008 0.00011 3.99935 R7 3.20722 0.00002 0.00003 0.00003 0.00006 3.20727 R8 3.99240 0.00004 0.00003 0.00023 0.00025 3.99265 R9 1.91322 0.00000 0.00000 -0.00001 -0.00001 1.91321 R10 1.91316 0.00002 -0.00001 0.00003 0.00001 1.91318 A1 1.90489 0.00001 -0.00001 0.00012 0.00011 1.90500 A2 1.89461 0.00000 -0.00004 0.00003 -0.00001 1.89461 A3 1.92727 0.00001 -0.00001 0.00000 -0.00001 1.92726 A4 1.89483 -0.00002 -0.00002 -0.00012 -0.00013 1.89470 A5 1.90502 0.00001 -0.00002 0.00002 0.00000 1.90502 A6 1.86281 0.00000 -0.00001 0.00005 0.00004 1.86285 A7 2.20173 -0.00001 0.00002 -0.00002 0.00000 2.20173 A8 2.04900 0.00001 0.00001 0.00008 0.00009 2.04910 A9 2.02968 -0.00001 -0.00003 -0.00006 -0.00009 2.02959 A10 2.20155 0.00002 -0.00005 0.00010 0.00006 2.20161 A11 2.02968 -0.00002 0.00002 -0.00011 -0.00009 2.02959 A12 2.04921 0.00000 0.00003 0.00000 0.00003 2.04924 D1 -1.52970 0.00000 -0.00003 0.00014 0.00011 -1.52959 D2 1.57837 -0.00002 0.00009 -0.00024 -0.00015 1.57822 D3 1.73990 -0.00001 0.00000 0.00004 0.00004 1.73994 D4 -1.31957 0.00000 -0.00003 0.00008 0.00005 -1.31952 D5 1.62556 0.00000 0.00005 -0.00012 -0.00007 1.62549 D6 -1.43271 0.00000 -0.00004 -0.00016 -0.00019 -1.43291 D7 -1.62559 0.00000 -0.00005 -0.00003 -0.00008 -1.62567 D8 1.43306 -0.00001 -0.00002 -0.00007 -0.00009 1.43297 D9 1.52944 0.00000 -0.00005 0.00013 0.00009 1.52953 D10 -1.73956 0.00000 0.00003 -0.00007 -0.00004 -1.73960 D11 1.31952 0.00000 0.00012 -0.00003 0.00010 1.31962 D12 -1.57813 0.00000 -0.00006 0.00001 -0.00005 -1.57818 Item Value Threshold Converged? Maximum Force 0.000061 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000337 0.000060 NO RMS Displacement 0.000161 0.000040 NO Predicted change in Energy=-3.395341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.092633 -2.178524 0.514109 2 16 0 -1.780917 -1.286002 -0.397579 3 16 0 -1.603699 1.735368 -0.270686 4 16 0 1.418325 1.911081 -0.385211 5 16 0 2.306172 0.218397 0.523381 6 16 0 1.656036 -1.525748 -0.476264 7 7 0 -0.086657 2.190577 0.347902 8 1 0 -0.065576 2.607691 1.270169 9 7 0 -2.062145 0.216353 0.340453 10 1 0 -2.482795 0.191931 1.261013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116146 0.000000 3 S 4.268229 3.029222 0.000000 4 S 4.451589 4.522902 3.029294 0.000000 5 S 3.391103 4.451481 4.268353 2.116363 0.000000 6 S 2.113007 3.446204 4.615519 3.446243 2.112820 7 N 4.372266 3.938637 1.700378 1.697216 3.105787 8 H 4.845639 4.569970 2.345422 2.329702 3.448420 9 N 3.105571 1.697307 1.700315 3.938574 4.372146 10 H 3.448158 2.329773 2.345444 4.569931 4.845513 6 7 8 9 10 6 S 0.000000 7 N 4.186562 0.000000 8 H 4.806172 1.012426 0.000000 9 N 4.186504 2.792878 3.251024 0.000000 10 H 4.806087 3.251128 3.417445 1.012410 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 -1.696225 -1.421781 0.472864 2 16 0 -2.261229 0.434550 -0.371457 3 16 0 0.001015 2.439878 -0.178859 4 16 0 2.261672 0.432647 -0.371404 5 16 0 1.694878 -1.423394 0.472898 6 16 0 -0.000898 -2.160761 -0.549180 7 7 0 1.397215 1.667429 0.408705 8 1 0 1.709584 1.914314 1.339554 9 7 0 -1.395663 1.668548 0.408858 10 1 0 -1.707860 1.915622 1.339697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8307617 0.8239597 0.4442183 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 960.3075198343 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= 1.36D-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= 0.999992 -0.000003 -0.000004 0.003926 Ang= -0.45 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) = -2499.99811589 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000007909 -0.000004526 -0.000005880 2 16 -0.000007301 0.000015774 0.000010541 3 16 0.000022277 -0.000011709 0.000022708 4 16 0.000011610 -0.000016372 -0.000000304 5 16 -0.000003764 0.000030097 -0.000003437 6 16 -0.000006101 -0.000015811 -0.000010125 7 7 -0.000028777 0.000000928 -0.000000159 8 1 0.000001570 -0.000002376 0.000004843 9 7 0.000005527 0.000002948 -0.000034395 10 1 -0.000002951 0.000001046 0.000016208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034395 RMS 0.000013856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024193 RMS 0.000008502 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= 5.54D-08 DEPred=-3.40D-08 R=-1.63D+00 Trust test=-1.63D+00 RLast= 7.62D-04 DXMaxT set to 4.35D-01 ITU= -1 0 0 0 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01070 0.01531 0.01970 0.02140 0.05329 Eigenvalues --- 0.06039 0.07491 0.08980 0.11162 0.13016 Eigenvalues --- 0.13392 0.14910 0.16546 0.18172 0.19071 Eigenvalues --- 0.24000 0.24170 0.25378 0.26092 0.27403 Eigenvalues --- 0.32627 0.36696 0.45586 0.47922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21082 -0.15623 -0.12022 0.06079 0.00483 Iteration 1 RMS(Cart)= 0.00007036 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99894 0.00001 0.00004 -0.00001 0.00003 3.99897 R2 3.99301 0.00000 -0.00006 -0.00001 -0.00007 3.99293 R3 3.20744 -0.00001 -0.00007 0.00003 -0.00004 3.20740 R4 3.21325 -0.00002 -0.00001 -0.00008 -0.00009 3.21316 R5 3.21313 -0.00002 -0.00006 0.00001 -0.00005 3.21308 R6 3.99935 -0.00002 0.00001 -0.00009 -0.00008 3.99927 R7 3.20727 0.00001 0.00000 0.00005 0.00005 3.20732 R8 3.99265 0.00002 0.00005 0.00007 0.00012 3.99277 R9 1.91321 0.00000 0.00000 0.00001 0.00000 1.91321 R10 1.91318 0.00001 0.00002 0.00001 0.00003 1.91321 A1 1.90500 0.00000 0.00005 0.00001 0.00005 1.90506 A2 1.89461 0.00000 0.00004 0.00003 0.00006 1.89467 A3 1.92726 0.00001 0.00002 0.00004 0.00006 1.92732 A4 1.89470 0.00000 -0.00004 0.00000 -0.00005 1.89465 A5 1.90502 0.00000 0.00002 -0.00001 0.00001 1.90503 A6 1.86285 0.00000 0.00001 -0.00001 0.00000 1.86285 A7 2.20173 -0.00001 -0.00001 -0.00003 -0.00004 2.20169 A8 2.04910 0.00000 0.00001 0.00003 0.00005 2.04914 A9 2.02959 0.00000 0.00000 0.00000 -0.00001 2.02959 A10 2.20161 0.00001 0.00005 0.00000 0.00005 2.20166 A11 2.02959 0.00000 -0.00004 0.00001 -0.00002 2.02957 A12 2.04924 -0.00001 -0.00003 -0.00002 -0.00005 2.04919 D1 -1.52959 0.00000 0.00002 0.00000 0.00002 -1.52957 D2 1.57822 -0.00001 -0.00003 -0.00004 -0.00008 1.57814 D3 1.73994 -0.00001 -0.00013 -0.00004 -0.00017 1.73977 D4 -1.31952 0.00000 0.00010 0.00004 0.00014 -1.31938 D5 1.62549 0.00000 0.00009 -0.00004 0.00004 1.62553 D6 -1.43291 0.00000 0.00006 -0.00003 0.00003 -1.43287 D7 -1.62567 0.00000 0.00009 0.00005 0.00014 -1.62553 D8 1.43297 0.00000 -0.00014 -0.00003 -0.00017 1.43279 D9 1.52953 0.00000 -0.00003 0.00007 0.00005 1.52958 D10 -1.73960 0.00000 -0.00010 -0.00002 -0.00012 -1.73971 D11 1.31962 0.00000 -0.00008 -0.00003 -0.00010 1.31952 D12 -1.57818 0.00000 0.00006 -0.00001 0.00005 -1.57813 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000152 0.000060 NO RMS Displacement 0.000070 0.000040 NO Predicted change in Energy=-6.474810D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.092611 -2.178504 0.514104 2 16 0 -1.780930 -1.285987 -0.397562 3 16 0 -1.603675 1.735375 -0.270659 4 16 0 1.418292 1.911066 -0.385277 5 16 0 2.306164 0.218477 0.523369 6 16 0 1.656068 -1.525795 -0.476216 7 7 0 -0.086676 2.190542 0.347930 8 1 0 -0.065544 2.607610 1.270218 9 7 0 -2.062218 0.216379 0.340376 10 1 0 -2.482759 0.191961 1.261004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116162 0.000000 3 S 4.268210 3.029217 0.000000 4 S 4.451550 4.522867 3.029240 0.000000 5 S 3.391124 4.451501 4.268290 2.116321 0.000000 6 S 2.112970 3.446252 4.615562 3.446276 2.112884 7 N 4.372209 3.938592 1.700328 1.697241 3.105720 8 H 4.845547 4.569917 2.345409 2.329723 3.448295 9 N 3.105639 1.697285 1.700287 3.938590 4.372213 10 H 3.448155 2.329750 2.345401 4.569876 4.845471 6 7 8 9 10 6 S 0.000000 7 N 4.186589 0.000000 8 H 4.806144 1.012427 0.000000 9 N 4.186602 2.792874 3.251046 0.000000 10 H 4.806091 3.251038 3.417364 1.012427 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 -1.695374 -1.422775 0.472851 2 16 0 -2.261483 0.433247 -0.371450 3 16 0 -0.000385 2.439859 -0.178830 4 16 0 2.261384 0.433971 -0.371456 5 16 0 1.695750 -1.422353 0.472897 6 16 0 0.000347 -2.160824 -0.549134 7 7 0 1.396201 1.668222 0.408743 8 1 0 1.708426 1.915219 1.339611 9 7 0 -1.396673 1.667802 0.408779 10 1 0 -1.708938 1.914618 1.339681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8307589 0.8239664 0.4442182 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 960.3093272547 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= 1.36D-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= 1.000000 0.000003 -0.000002 -0.000293 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) = -2499.99811589 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000004145 -0.000004935 0.000001028 2 16 -0.000005732 0.000005978 -0.000002241 3 16 0.000006058 0.000003734 0.000005104 4 16 0.000008581 -0.000014463 0.000005158 5 16 -0.000002893 0.000019632 -0.000007194 6 16 -0.000002258 -0.000004900 -0.000009937 7 7 -0.000010074 0.000001232 0.000001067 8 1 0.000001389 -0.000001643 0.000003752 9 7 0.000000151 -0.000004319 -0.000000671 10 1 0.000000632 -0.000000316 0.000003935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019632 RMS 0.000006413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015827 RMS 0.000003771 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -8.26D-09 DEPred=-6.47D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.48D-04 DXMaxT set to 4.35D-01 ITU= 0 -1 0 0 0 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01095 0.01486 0.01945 0.02134 0.05278 Eigenvalues --- 0.05764 0.07450 0.08905 0.10698 0.12998 Eigenvalues --- 0.13361 0.14861 0.16360 0.17687 0.18831 Eigenvalues --- 0.22509 0.24063 0.24316 0.26094 0.31312 Eigenvalues --- 0.32877 0.36719 0.45606 0.47853 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: 1.44844 -0.47668 -0.00217 0.04388 -0.01346 Iteration 1 RMS(Cart)= 0.00003984 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 3.99897 0.00001 0.00000 0.00004 0.00004 3.99901 R2 3.99293 0.00000 -0.00001 -0.00001 -0.00002 3.99291 R3 3.20740 0.00000 -0.00002 -0.00001 -0.00003 3.20738 R4 3.21316 -0.00001 -0.00004 0.00000 -0.00004 3.21311 R5 3.21308 0.00000 0.00000 0.00002 0.00001 3.21309 R6 3.99927 -0.00002 -0.00004 -0.00006 -0.00010 3.99917 R7 3.20732 0.00000 0.00002 0.00001 0.00003 3.20735 R8 3.99277 0.00001 0.00004 0.00004 0.00008 3.99285 R9 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 R10 1.91321 0.00000 0.00001 0.00000 0.00001 1.91322 A1 1.90506 0.00000 0.00001 -0.00002 0.00000 1.90506 A2 1.89467 0.00000 0.00002 -0.00001 0.00002 1.89469 A3 1.92732 0.00000 0.00003 -0.00002 0.00001 1.92733 A4 1.89465 0.00000 -0.00001 0.00001 0.00000 1.89465 A5 1.90503 0.00000 0.00000 0.00000 0.00001 1.90504 A6 1.86285 0.00000 0.00000 0.00000 0.00000 1.86285 A7 2.20169 0.00000 -0.00002 0.00000 -0.00002 2.20167 A8 2.04914 0.00000 0.00002 0.00000 0.00002 2.04917 A9 2.02959 0.00000 0.00000 0.00000 0.00000 2.02958 A10 2.20166 0.00000 0.00001 0.00001 0.00002 2.20168 A11 2.02957 0.00000 -0.00001 0.00000 -0.00001 2.02956 A12 2.04919 0.00000 -0.00001 -0.00001 -0.00002 2.04917 D1 -1.52957 0.00000 0.00001 -0.00002 -0.00001 -1.52958 D2 1.57814 0.00000 -0.00003 0.00001 -0.00002 1.57813 D3 1.73977 0.00000 -0.00005 0.00000 -0.00005 1.73972 D4 -1.31938 0.00000 0.00005 -0.00003 0.00002 -1.31936 D5 1.62553 0.00000 0.00000 0.00001 0.00001 1.62555 D6 -1.43287 0.00000 0.00001 0.00004 0.00005 -1.43282 D7 -1.62553 0.00000 0.00004 0.00001 0.00005 -1.62549 D8 1.43279 0.00000 -0.00007 0.00004 -0.00002 1.43277 D9 1.52958 0.00000 0.00003 -0.00002 0.00001 1.52958 D10 -1.73971 0.00000 -0.00002 -0.00003 -0.00005 -1.73977 D11 1.31952 0.00000 -0.00004 -0.00005 -0.00009 1.31942 D12 -1.57813 0.00000 0.00001 0.00001 0.00002 -1.57811 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000122 0.000060 NO RMS Displacement 0.000040 0.000040 YES Predicted change in Energy=-1.564351D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.092593 -2.178496 0.514131 2 16 0 -1.780932 -1.285979 -0.397551 3 16 0 -1.603663 1.735393 -0.270656 4 16 0 1.418284 1.911049 -0.385301 5 16 0 2.306170 0.218531 0.523342 6 16 0 1.656071 -1.525811 -0.476206 7 7 0 -0.086684 2.190531 0.347942 8 1 0 -0.065528 2.607546 1.270254 9 7 0 -2.062240 0.216385 0.340347 10 1 0 -2.482774 0.191977 1.260983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116185 0.000000 3 S 4.268226 3.029227 0.000000 4 S 4.451529 4.522845 3.029219 0.000000 5 S 3.391149 4.451516 4.268266 2.116268 0.000000 6 S 2.112958 3.446258 4.615579 3.446276 2.112926 7 N 4.372191 3.938573 1.700305 1.697258 3.105688 8 H 4.845478 4.569872 2.345403 2.329736 3.448219 9 N 3.105667 1.697270 1.700294 3.938591 4.372241 10 H 3.448172 2.329736 2.345397 4.569870 4.845492 6 7 8 9 10 6 S 0.000000 7 N 4.186599 0.000000 8 H 4.806107 1.012428 0.000000 9 N 4.186626 2.792871 3.251036 0.000000 10 H 4.806106 3.251016 3.417329 1.012431 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 -1.695136 -1.423060 0.472866 2 16 0 -2.261552 0.432886 -0.371453 3 16 0 -0.000763 2.439859 -0.178824 4 16 0 2.261292 0.434327 -0.371464 5 16 0 1.696012 -1.422048 0.472882 6 16 0 0.000683 -2.160841 -0.549125 7 7 0 1.395909 1.668441 0.408765 8 1 0 1.708068 1.915432 1.339659 9 7 0 -1.396962 1.667594 0.408743 10 1 0 -1.709261 1.914360 1.339652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8307579 0.8239677 0.4442181 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 960.3096067947 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= 1.36D-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= 1.000000 0.000001 -0.000001 -0.000081 Ang= 0.01 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) = -2499.99811590 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000002380 -0.000002601 0.000000268 2 16 -0.000003442 0.000000754 -0.000005215 3 16 -0.000000366 0.000002704 0.000002000 4 16 0.000004892 -0.000007974 0.000004188 5 16 -0.000002065 0.000009229 -0.000006777 6 16 -0.000000755 -0.000000542 -0.000007607 7 7 -0.000002200 0.000001223 0.000001852 8 1 0.000001146 -0.000000956 0.000002820 9 7 -0.000001288 -0.000001421 0.000007677 10 1 0.000001699 -0.000000417 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009229 RMS 0.000003868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009331 RMS 0.000002177 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.39D-09 DEPred=-1.56D-09 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.14D-04 DXMaxT set to 4.35D-01 ITU= 0 0 -1 0 0 0 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01097 0.01531 0.01979 0.02143 0.05264 Eigenvalues --- 0.05873 0.07028 0.08844 0.09535 0.12689 Eigenvalues --- 0.13183 0.13807 0.15559 0.16772 0.18996 Eigenvalues --- 0.20551 0.24078 0.24493 0.26179 0.30051 Eigenvalues --- 0.31745 0.37938 0.45562 0.49222 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: 1.88637 -1.11857 0.20859 0.02611 -0.00252 Iteration 1 RMS(Cart)= 0.00001735 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 3.99901 0.00000 0.00003 0.00001 0.00004 3.99905 R2 3.99291 0.00000 0.00001 -0.00001 -0.00001 3.99290 R3 3.20738 0.00000 -0.00001 0.00001 0.00000 3.20737 R4 3.21311 0.00000 -0.00002 0.00000 -0.00002 3.21309 R5 3.21309 0.00000 0.00002 -0.00001 0.00001 3.21310 R6 3.99917 -0.00001 -0.00007 -0.00002 -0.00009 3.99907 R7 3.20735 0.00000 0.00002 0.00001 0.00002 3.20738 R8 3.99285 0.00000 0.00004 0.00001 0.00005 3.99290 R9 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 R10 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A1 1.90506 0.00000 -0.00002 0.00000 -0.00001 1.90504 A2 1.89469 0.00000 0.00000 -0.00001 -0.00001 1.89468 A3 1.92733 0.00000 -0.00001 0.00001 0.00000 1.92733 A4 1.89465 0.00000 0.00001 0.00001 0.00002 1.89467 A5 1.90504 0.00000 0.00000 0.00000 0.00001 1.90504 A6 1.86285 0.00000 0.00000 0.00000 -0.00001 1.86284 A7 2.20167 0.00000 -0.00001 0.00000 -0.00001 2.20166 A8 2.04917 0.00000 0.00001 0.00000 0.00001 2.04917 A9 2.02958 0.00000 0.00000 0.00000 0.00000 2.02958 A10 2.20168 0.00000 0.00001 -0.00001 -0.00001 2.20167 A11 2.02956 0.00000 0.00000 0.00001 0.00001 2.02958 A12 2.04917 0.00000 -0.00001 0.00000 -0.00001 2.04916 D1 -1.52958 0.00000 -0.00001 0.00001 0.00000 -1.52958 D2 1.57813 0.00000 0.00001 -0.00001 -0.00001 1.57812 D3 1.73972 0.00000 -0.00001 0.00002 0.00001 1.73973 D4 -1.31936 0.00000 -0.00002 -0.00001 -0.00003 -1.31939 D5 1.62555 0.00000 0.00000 -0.00003 -0.00003 1.62552 D6 -1.43282 0.00000 0.00004 -0.00003 0.00001 -1.43281 D7 -1.62549 0.00000 0.00001 -0.00004 -0.00002 -1.62551 D8 1.43277 0.00000 0.00002 0.00000 0.00002 1.43279 D9 1.52958 0.00000 -0.00001 0.00002 0.00001 1.52959 D10 -1.73977 0.00000 -0.00002 0.00004 0.00002 -1.73975 D11 1.31942 0.00000 -0.00006 0.00004 -0.00001 1.31941 D12 -1.57811 0.00000 0.00001 -0.00002 -0.00001 -1.57812 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-5.668948D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1162 -DE/DX = 0.0 ! ! R2 R(1,6) 2.113 -DE/DX = 0.0 ! ! R3 R(2,9) 1.6973 -DE/DX = 0.0 ! ! R4 R(3,7) 1.7003 -DE/DX = 0.0 ! ! R5 R(3,9) 1.7003 -DE/DX = 0.0 ! ! R6 R(4,5) 2.1163 -DE/DX = 0.0 ! ! R7 R(4,7) 1.6973 -DE/DX = 0.0 ! ! R8 R(5,6) 2.1129 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0124 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0124 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1517 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.5576 -DE/DX = 0.0 ! ! A3 A(7,3,9) 110.4278 -DE/DX = 0.0 ! ! A4 A(5,4,7) 108.5555 -DE/DX = 0.0 ! ! A5 A(4,5,6) 109.1505 -DE/DX = 0.0 ! ! A6 A(1,6,5) 106.7334 -DE/DX = 0.0 ! ! A7 A(3,7,4) 126.1463 -DE/DX = 0.0 ! ! A8 A(3,7,8) 117.4086 -DE/DX = 0.0 ! ! A9 A(4,7,8) 116.2864 -DE/DX = 0.0 ! ! A10 A(2,9,3) 126.1469 -DE/DX = 0.0 ! ! A11 A(2,9,10) 116.2853 -DE/DX = 0.0 ! ! A12 A(3,9,10) 117.4087 -DE/DX = 0.0 ! ! D1 D(6,1,2,9) -87.6384 -DE/DX = 0.0 ! ! D2 D(2,1,6,5) 90.42 -DE/DX = 0.0 ! ! D3 D(1,2,9,3) 99.6786 -DE/DX = 0.0 ! ! D4 D(1,2,9,10) -75.594 -DE/DX = 0.0 ! ! D5 D(9,3,7,4) 93.137 -DE/DX = 0.0 ! ! D6 D(9,3,7,8) -82.0947 -DE/DX = 0.0 ! ! D7 D(7,3,9,2) -93.1335 -DE/DX = 0.0 ! ! D8 D(7,3,9,10) 82.0918 -DE/DX = 0.0 ! ! D9 D(7,4,5,6) 87.6385 -DE/DX = 0.0 ! ! D10 D(5,4,7,3) -99.6814 -DE/DX = 0.0 ! ! D11 D(5,4,7,8) 75.5974 -DE/DX = 0.0 ! ! D12 D(4,5,6,1) -90.419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.092593 -2.178496 0.514131 2 16 0 -1.780932 -1.285979 -0.397551 3 16 0 -1.603663 1.735393 -0.270656 4 16 0 1.418284 1.911049 -0.385301 5 16 0 2.306170 0.218531 0.523342 6 16 0 1.656071 -1.525811 -0.476206 7 7 0 -0.086684 2.190531 0.347942 8 1 0 -0.065528 2.607546 1.270254 9 7 0 -2.062240 0.216385 0.340347 10 1 0 -2.482774 0.191977 1.260983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116185 0.000000 3 S 4.268226 3.029227 0.000000 4 S 4.451529 4.522845 3.029219 0.000000 5 S 3.391149 4.451516 4.268266 2.116268 0.000000 6 S 2.112958 3.446258 4.615579 3.446276 2.112926 7 N 4.372191 3.938573 1.700305 1.697258 3.105688 8 H 4.845478 4.569872 2.345403 2.329736 3.448219 9 N 3.105667 1.697270 1.700294 3.938591 4.372241 10 H 3.448172 2.329736 2.345397 4.569870 4.845492 6 7 8 9 10 6 S 0.000000 7 N 4.186599 0.000000 8 H 4.806107 1.012428 0.000000 9 N 4.186626 2.792871 3.251036 0.000000 10 H 4.806106 3.251016 3.417329 1.012431 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 -1.695136 -1.423060 0.472866 2 16 0 -2.261552 0.432886 -0.371453 3 16 0 -0.000763 2.439859 -0.178824 4 16 0 2.261292 0.434327 -0.371464 5 16 0 1.696012 -1.422048 0.472882 6 16 0 0.000683 -2.160841 -0.549125 7 7 0 1.395909 1.668441 0.408765 8 1 0 1.708068 1.915432 1.339659 9 7 0 -1.396962 1.667594 0.408743 10 1 0 -1.709261 1.914360 1.339652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8307579 0.8239677 0.4442181 ********************************************************************** 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 -- -88.92467 -88.91740 -88.91740 -88.90527 -88.90239 Alpha occ. eigenvalues -- -88.90238 -14.38350 -14.38350 -8.00510 -7.99941 Alpha occ. eigenvalues -- -7.99940 -7.98871 -7.98619 -7.98614 -5.97095 Alpha occ. eigenvalues -- -5.96618 -5.96446 -5.96446 -5.96029 -5.96029 Alpha occ. eigenvalues -- -5.95671 -5.95302 -5.95170 -5.95170 -5.95050 Alpha occ. eigenvalues -- -5.95049 -5.94945 -5.94658 -5.94658 -5.94166 Alpha occ. eigenvalues -- -5.93937 -5.93936 -0.97980 -0.93897 -0.84898 Alpha occ. eigenvalues -- -0.79138 -0.77772 -0.68193 -0.67555 -0.61623 Alpha occ. eigenvalues -- -0.55242 -0.50220 -0.49748 -0.45205 -0.43006 Alpha occ. eigenvalues -- -0.39018 -0.38919 -0.38323 -0.35009 -0.30186 Alpha occ. eigenvalues -- -0.29800 -0.28432 -0.27478 -0.27228 -0.27107 Alpha occ. eigenvalues -- -0.26642 Alpha virt. eigenvalues -- -0.08330 -0.07679 -0.04247 -0.04195 -0.03786 Alpha virt. eigenvalues -- -0.01538 0.03876 0.04287 0.04467 0.07176 Alpha virt. eigenvalues -- 0.13480 0.14012 0.14033 0.14721 0.14886 Alpha virt. eigenvalues -- 0.15877 0.16228 0.17913 0.18321 0.18712 Alpha virt. eigenvalues -- 0.20824 0.21047 0.21397 0.22535 0.23742 Alpha virt. eigenvalues -- 0.25363 0.25733 0.25789 0.33201 0.34592 Alpha virt. eigenvalues -- 0.38850 0.45760 0.49997 0.51492 0.53860 Alpha virt. eigenvalues -- 0.55493 0.57083 0.57987 0.58716 0.59054 Alpha virt. eigenvalues -- 0.60591 0.60910 0.63260 0.64050 0.64130 Alpha virt. eigenvalues -- 0.65834 0.66573 0.68741 0.69882 0.72414 Alpha virt. eigenvalues -- 0.74685 0.76129 0.76168 0.79246 0.80217 Alpha virt. eigenvalues -- 0.82139 0.83456 0.84962 0.86874 0.87265 Alpha virt. eigenvalues -- 0.87584 0.88099 0.89489 0.90257 0.91973 Alpha virt. eigenvalues -- 0.93109 0.97602 1.00551 1.03572 1.04948 Alpha virt. eigenvalues -- 1.05743 1.06067 1.08398 1.15918 1.31307 Alpha virt. eigenvalues -- 1.32375 1.50832 1.51446 1.52363 1.54478 Alpha virt. eigenvalues -- 1.55993 1.56512 1.59933 1.62270 1.64270 Alpha virt. eigenvalues -- 1.64565 1.66232 1.67078 1.67705 1.70338 Alpha virt. eigenvalues -- 1.73566 1.79757 1.80203 1.82520 1.83225 Alpha virt. eigenvalues -- 1.84942 1.90241 1.96233 2.02709 2.16321 Alpha virt. eigenvalues -- 2.28891 2.29835 2.34190 2.39897 2.44104 Alpha virt. eigenvalues -- 2.47249 2.47663 2.56994 2.87470 2.91688 Alpha virt. eigenvalues -- 3.65720 3.71901 3.82231 3.93771 4.30388 Alpha virt. eigenvalues -- 4.36269 7.42909 7.62551 7.63330 7.66247 Alpha virt. eigenvalues -- 7.71478 7.74705 17.13860 17.14140 17.14572 Alpha virt. eigenvalues -- 17.17622 17.17709 17.20637 17.21827 17.22136 Alpha virt. eigenvalues -- 17.24245 17.25017 17.26572 17.27629 17.27732 Alpha virt. eigenvalues -- 17.30431 17.31584 17.34070 17.35077 17.35210 Alpha virt. eigenvalues -- 35.33469 35.33751 188.53797 188.74277 188.75810 Alpha virt. eigenvalues -- 188.79419 188.86494 188.87858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.075101 0.043756 -0.002401 -0.003076 -0.055880 0.025957 2 S 0.043756 15.783072 -0.076233 0.008324 -0.003075 -0.051641 3 S -0.002401 -0.076233 15.572463 -0.076237 -0.002401 0.008422 4 S -0.003076 0.008324 -0.076237 15.783062 0.043761 -0.051642 5 S -0.055880 -0.003075 -0.002401 0.043761 16.075094 0.025967 6 S 0.025957 -0.051641 0.008422 -0.051642 0.025967 16.060963 7 N 0.002891 0.002506 0.139259 0.151388 -0.040942 0.001066 8 H 0.000277 -0.001416 -0.055180 -0.068502 -0.000883 -0.001000 9 N -0.040942 0.151373 0.139262 0.002507 0.002891 0.001065 10 H -0.000882 -0.068503 -0.055180 -0.001416 0.000277 -0.001000 7 8 9 10 1 S 0.002891 0.000277 -0.040942 -0.000882 2 S 0.002506 -0.001416 0.151373 -0.068503 3 S 0.139259 -0.055180 0.139262 -0.055180 4 S 0.151388 -0.068502 0.002507 -0.001416 5 S -0.040942 -0.000883 0.002891 0.000277 6 S 0.001066 -0.001000 0.001065 -0.001000 7 N 7.100806 0.334833 -0.040358 -0.001813 8 H 0.334833 0.502514 -0.001812 0.003599 9 N -0.040358 -0.001812 7.100816 0.334832 10 H -0.001813 0.003599 0.334832 0.502518 Mulliken charges: 1 1 S -0.044800 2 S 0.211836 3 S 0.408226 4 S 0.211832 5 S -0.044807 6 S -0.018156 7 N -0.649636 8 H 0.287571 9 N -0.649633 10 H 0.287568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.044800 2 S 0.211836 3 S 0.408226 4 S 0.211832 5 S -0.044807 6 S -0.018156 7 N -0.362065 9 N -0.362065 Electronic spatial extent (au): = 2340.0346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 2.0922 Z= 2.0829 Tot= 2.9522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6061 YY= -91.2956 ZZ= -89.1495 XY= 0.0002 XZ= -0.0017 YZ= 5.0893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9223 YY= -0.6119 ZZ= 1.5342 XY= 0.0002 XZ= -0.0017 YZ= 5.0893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0118 YYY= 15.4749 ZZZ= 10.5460 XYY= 0.0031 XXY= 12.2955 XXZ= 4.8188 XZZ= -0.0036 YZZ= 11.7013 YYZ= 6.8968 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1575.7037 YYYY= -1548.1500 ZZZZ= -231.2936 XXXY= -0.0205 XXXZ= -0.0187 YYYX= 0.0186 YYYZ= 8.8336 ZZZX= -0.0074 ZZZY= 23.8798 XXYY= -500.5976 XXZZ= -274.5471 YYZZ= -272.5208 XXYZ= 18.7450 YYXZ= 0.0092 ZZXY= 0.0000 N-N= 9.603096067947D+02 E-N=-7.861072969452D+03 KE= 2.496490282432D+03 1\1\GINC-CX1-29-10-3\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 Gap 6311G Optimisation\\0,1\S,-0.0925931503,-2. 1784961753,0.5141310546\S,-1.7809321271,-1.2859792647,-0.3975505461\S, -1.6036632378,1.7353929519,-0.2706557927\S,1.4182843106,1.9110490324,- 0.3853008329\S,2.3061696726,0.218531374,0.5233421848\S,1.6560707019,-1 .5258114432,-0.4762056886\N,-0.0866843618,2.1905308386,0.347941693\H,- 0.0655276119,2.6075460739,1.2702543991\N,-2.062239747,0.2163853631,0.3 40346735\H,-2.4827735591,0.1919766595,1.2609833637\\Version=ES64L-G09R evD.01\State=1-A\HF=-2499.9981159\RMSD=3.090e-10\RMSF=3.868e-06\Dipole =-0.6036904,0.6010803,0.7895032\Quadrupole=-0.424094,-0.4440838,0.8681 778,-0.2516349,-2.7110602,2.7068844\PG=C01 [X(H2N2S6)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 32 minutes 5.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:36:54 2013.