Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83669/Gau-17408.inp" -scrdir="/home/scan-user-1/run/83669/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17409. 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.5771540.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; ------------------------------------- S4(NH)4 Gaps Tight Optimisation 6311G ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.8289 -2.28364 -0.49817 S -2.28367 0.82893 -0.49809 S 0.82891 2.28367 -0.49802 S 2.28368 -0.8289 -0.49808 N -2.20096 -1.02871 0.49803 N 2.20095 1.02868 0.49814 N -1.0287 2.20092 0.49815 N 1.02869 -2.20095 0.49804 H -1.27482 2.72747 1.31188 H 2.72752 1.27478 1.31186 H -2.72756 -1.27486 1.31172 H 1.27479 -2.72755 1.31175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.1095 estimate D2E/DX2 ! ! R2 R(1,8) 2.1095 estimate D2E/DX2 ! ! R3 R(2,5) 2.1095 estimate D2E/DX2 ! ! R4 R(2,7) 2.1095 estimate D2E/DX2 ! ! R5 R(3,6) 2.1095 estimate D2E/DX2 ! ! R6 R(3,7) 2.1095 estimate D2E/DX2 ! ! R7 R(4,6) 2.1095 estimate D2E/DX2 ! ! R8 R(4,8) 2.1095 estimate D2E/DX2 ! ! R9 R(5,11) 1.0 estimate D2E/DX2 ! ! R10 R(6,10) 1.0 estimate D2E/DX2 ! ! R11 R(7,9) 1.0 estimate D2E/DX2 ! ! R12 R(8,12) 1.0 estimate D2E/DX2 ! ! A1 A(5,1,8) 109.0516 estimate D2E/DX2 ! ! A2 A(5,2,7) 109.0514 estimate D2E/DX2 ! ! A3 A(6,3,7) 109.0516 estimate D2E/DX2 ! ! A4 A(6,4,8) 109.0514 estimate D2E/DX2 ! ! A5 A(1,5,2) 109.0495 estimate D2E/DX2 ! ! A6 A(1,5,11) 125.4753 estimate D2E/DX2 ! ! A7 A(2,5,11) 125.4753 estimate D2E/DX2 ! ! A8 A(3,6,4) 109.0495 estimate D2E/DX2 ! ! A9 A(3,6,10) 125.4753 estimate D2E/DX2 ! ! A10 A(4,6,10) 125.4753 estimate D2E/DX2 ! ! A11 A(2,7,3) 109.0495 estimate D2E/DX2 ! ! A12 A(2,7,9) 125.4753 estimate D2E/DX2 ! ! A13 A(3,7,9) 125.4753 estimate D2E/DX2 ! ! A14 A(1,8,4) 109.0495 estimate D2E/DX2 ! ! A15 A(1,8,12) 125.4752 estimate D2E/DX2 ! ! A16 A(4,8,12) 125.4752 estimate D2E/DX2 ! ! D1 D(8,1,5,2) 97.4903 estimate D2E/DX2 ! ! D2 D(8,1,5,11) -82.5097 estimate D2E/DX2 ! ! D3 D(5,1,8,4) -97.4916 estimate D2E/DX2 ! ! D4 D(5,1,8,12) 82.5084 estimate D2E/DX2 ! ! D5 D(7,2,5,1) -97.4899 estimate D2E/DX2 ! ! D6 D(7,2,5,11) 82.5101 estimate D2E/DX2 ! ! D7 D(5,2,7,3) 97.4904 estimate D2E/DX2 ! ! D8 D(5,2,7,9) -82.5096 estimate D2E/DX2 ! ! D9 D(7,3,6,4) 97.4903 estimate D2E/DX2 ! ! D10 D(7,3,6,10) -82.5097 estimate D2E/DX2 ! ! D11 D(6,3,7,2) -97.4916 estimate D2E/DX2 ! ! D12 D(6,3,7,9) 82.5084 estimate D2E/DX2 ! ! D13 D(8,4,6,3) -97.4899 estimate D2E/DX2 ! ! D14 D(8,4,6,10) 82.5101 estimate D2E/DX2 ! ! D15 D(6,4,8,1) 97.4904 estimate D2E/DX2 ! ! D16 D(6,4,8,12) -82.5096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 54 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.828902 -2.283641 -0.498170 2 16 0 -2.283667 0.828928 -0.498088 3 16 0 0.828913 2.283670 -0.498016 4 16 0 2.283679 -0.828899 -0.498082 5 7 0 -2.200958 -1.028712 0.498026 6 7 0 2.200946 1.028682 0.498139 7 7 0 -1.028698 2.200920 0.498148 8 7 0 1.028686 -2.200949 0.498043 9 1 0 -1.274820 2.727475 1.311882 10 1 0 2.727525 1.274785 1.311864 11 1 0 -2.727556 -1.274862 1.311724 12 1 0 1.274789 -2.727552 1.311752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.435757 0.000000 3 S 4.858876 3.435757 0.000000 4 S 3.435758 4.858913 3.435758 0.000000 5 N 2.109453 2.109481 4.598271 4.598274 0.000000 6 N 4.598271 4.598274 2.109454 2.109481 4.858974 7 N 4.598245 2.109454 2.109481 4.598273 3.435799 8 N 2.109481 4.598273 4.598244 2.109453 3.435803 9 H 5.346627 2.810382 2.810407 5.346652 3.953357 10 H 5.346661 5.346659 2.810381 2.810407 5.500761 11 H 2.810380 2.810408 5.346661 5.346659 1.000000 12 H 2.810408 5.346651 5.346626 2.810381 3.953356 6 7 8 9 10 6 N 0.000000 7 N 3.435803 0.000000 8 N 3.435798 4.858938 0.000000 9 H 3.953357 1.000000 5.500713 0.000000 10 H 1.000000 3.953362 3.953363 4.257825 0.000000 11 H 5.500761 3.953364 3.953362 4.257833 6.021512 12 H 3.953356 5.500712 1.000000 6.021447 4.257832 11 12 11 H 0.000000 12 H 4.257825 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.608183 2.352069 -0.366045 2 16 0 2.352094 -0.608202 -0.365963 3 16 0 -0.608189 -2.352091 -0.365891 4 16 0 -2.352101 0.608179 -0.365957 5 7 0 2.093264 1.233177 0.630151 6 7 0 -2.093253 -1.233138 0.630264 7 7 0 1.233156 -2.093222 0.630273 8 7 0 -1.233145 2.093260 0.630168 9 1 0 1.528194 -2.594011 1.444007 10 1 0 -2.594067 -1.528158 1.443989 11 1 0 2.594093 1.528246 1.443849 12 1 0 -1.528168 2.594098 1.443877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8304099 0.8304007 0.4504385 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 644.6708620566 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 2.40D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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=206730756. 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) = -1813.87661341 A.U. after 17 cycles NFock= 17 Conv=0.95D-09 -V/T= 2.0029 ********************************************************************** 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) 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.93500 -88.93500 -88.93500 -88.93499 -14.36897 Alpha occ. eigenvalues -- -14.36897 -14.36897 -14.36897 -8.00908 -8.00903 Alpha occ. eigenvalues -- -8.00903 -8.00900 -5.97496 -5.97496 -5.97496 Alpha occ. eigenvalues -- -5.97496 -5.97235 -5.97235 -5.97235 -5.97235 Alpha occ. eigenvalues -- -5.96000 -5.96000 -5.96000 -5.96000 -0.84123 Alpha occ. eigenvalues -- -0.82610 -0.82610 -0.80660 -0.70197 -0.68226 Alpha occ. eigenvalues -- -0.68226 -0.66932 -0.46987 -0.45216 -0.45216 Alpha occ. eigenvalues -- -0.41947 -0.38214 -0.36578 -0.36578 -0.34662 Alpha occ. eigenvalues -- -0.29695 -0.28905 -0.27825 -0.27825 -0.26069 Alpha occ. eigenvalues -- -0.25451 -0.24661 -0.24661 Alpha virt. eigenvalues -- -0.13629 -0.13629 -0.12701 -0.10234 -0.06837 Alpha virt. eigenvalues -- -0.05763 -0.05763 -0.05368 0.06391 0.07926 Alpha virt. eigenvalues -- 0.07926 0.09493 0.15532 0.15532 0.15642 Alpha virt. eigenvalues -- 0.15922 0.18676 0.20677 0.20923 0.21056 Alpha virt. eigenvalues -- 0.22288 0.22288 0.23850 0.23850 0.33080 Alpha virt. eigenvalues -- 0.35262 0.38529 0.38529 0.47199 0.49224 Alpha virt. eigenvalues -- 0.49225 0.52174 0.60382 0.60382 0.61529 Alpha virt. eigenvalues -- 0.61530 0.61821 0.62280 0.62543 0.62765 Alpha virt. eigenvalues -- 0.64130 0.64130 0.65739 0.69320 0.70477 Alpha virt. eigenvalues -- 0.70477 0.71688 0.73297 0.73725 0.77502 Alpha virt. eigenvalues -- 0.77503 0.77563 0.79756 0.82249 0.82249 Alpha virt. eigenvalues -- 0.84281 0.88157 0.88228 0.88228 0.90373 Alpha virt. eigenvalues -- 0.91102 0.93428 0.93428 0.95753 1.15052 Alpha virt. eigenvalues -- 1.15869 1.18493 1.18493 1.28572 1.28572 Alpha virt. eigenvalues -- 1.29688 1.30207 1.39216 1.40045 1.40045 Alpha virt. eigenvalues -- 1.41180 1.49841 1.51204 1.52325 1.52325 Alpha virt. eigenvalues -- 1.58028 1.58477 1.58477 1.61269 1.73890 Alpha virt. eigenvalues -- 1.75802 1.78680 1.78680 1.82607 1.85247 Alpha virt. eigenvalues -- 1.85247 1.85314 1.97416 1.97416 1.97868 Alpha virt. eigenvalues -- 2.03440 2.14270 2.22001 2.22002 2.25275 Alpha virt. eigenvalues -- 2.34174 2.35317 2.35317 2.35453 2.36733 Alpha virt. eigenvalues -- 2.37061 2.37061 2.38307 2.38741 2.41842 Alpha virt. eigenvalues -- 2.41842 2.44244 2.96741 2.97670 2.97670 Alpha virt. eigenvalues -- 2.97944 3.63793 3.67379 3.67379 3.73298 Alpha virt. eigenvalues -- 3.73778 3.73847 3.73847 3.79824 4.31852 Alpha virt. eigenvalues -- 4.35015 4.35015 4.36207 7.40714 7.50215 Alpha virt. eigenvalues -- 7.50215 7.63659 17.13323 17.16025 17.16926 Alpha virt. eigenvalues -- 17.16926 17.19657 17.19657 17.19883 17.21144 Alpha virt. eigenvalues -- 17.24299 17.26767 17.26768 17.26849 35.34386 Alpha virt. eigenvalues -- 35.35306 35.35306 35.35463 188.50477 188.61193 Alpha virt. eigenvalues -- 188.61193 188.76521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.498348 -0.062116 0.003469 -0.062116 0.168222 0.000266 2 S -0.062116 15.498349 -0.062116 0.003469 0.168215 0.000266 3 S 0.003469 -0.062116 15.498348 -0.062116 0.000266 0.168222 4 S -0.062116 0.003469 -0.062116 15.498349 0.000266 0.168215 5 N 0.168222 0.168215 0.000266 0.000266 6.966623 0.000025 6 N 0.000266 0.000266 0.168222 0.168215 0.000025 6.966623 7 N 0.000266 0.168222 0.168215 0.000266 -0.012000 -0.012000 8 N 0.168215 0.000266 0.000266 0.168222 -0.012000 -0.012000 9 H -0.000125 -0.019701 -0.019701 -0.000125 0.000012 0.000012 10 H -0.000125 -0.000125 -0.019702 -0.019701 -0.000014 0.318468 11 H -0.019702 -0.019701 -0.000125 -0.000125 0.318468 -0.000014 12 H -0.019701 -0.000125 -0.000125 -0.019701 0.000012 0.000012 7 8 9 10 11 12 1 S 0.000266 0.168215 -0.000125 -0.000125 -0.019702 -0.019701 2 S 0.168222 0.000266 -0.019701 -0.000125 -0.019701 -0.000125 3 S 0.168215 0.000266 -0.019701 -0.019702 -0.000125 -0.000125 4 S 0.000266 0.168222 -0.000125 -0.019701 -0.000125 -0.019701 5 N -0.012000 -0.012000 0.000012 -0.000014 0.318468 0.000012 6 N -0.012000 -0.012000 0.000012 0.318468 -0.000014 0.000012 7 N 6.966623 0.000025 0.318468 0.000012 0.000012 -0.000014 8 N 0.000025 6.966623 -0.000014 0.000012 0.000012 0.318468 9 H 0.318468 -0.000014 0.447828 0.000175 0.000175 0.000000 10 H 0.000012 0.000012 0.000175 0.447828 0.000000 0.000175 11 H 0.000012 0.000012 0.000175 0.000000 0.447828 0.000175 12 H -0.000014 0.318468 0.000000 0.000175 0.000175 0.447828 Mulliken charges: 1 1 S 0.325098 2 S 0.325097 3 S 0.325098 4 S 0.325097 5 N -0.598095 6 N -0.598095 7 N -0.598094 8 N -0.598094 9 H 0.272997 10 H 0.272997 11 H 0.272997 12 H 0.272997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325098 2 S 0.325097 3 S 0.325098 4 S 0.325097 5 N -0.325098 6 N -0.325098 7 N -0.325098 8 N -0.325098 Electronic spatial extent (au): = 2328.6081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 2.0597 Tot= 2.0597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9819 YY= -72.9820 ZZ= -69.1165 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2884 YY= -1.2886 ZZ= 2.5770 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0014 ZZZ= 16.9719 XYY= 0.0002 XXY= 0.0005 XXZ= 14.9081 XZZ= -0.0001 YZZ= -0.0004 YYZ= 14.9083 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1511.4265 YYYY= -1511.4140 ZZZZ= -197.0164 XXXY= 34.4689 XXXZ= 0.0066 YYYX= -34.4655 YYYZ= 0.0258 ZZZX= 0.0043 ZZZY= 0.0144 XXYY= -475.0772 XXZZ= -223.8935 YYZZ= -223.8899 XXYZ= 0.0073 YYXZ= 0.0034 ZZXY= 0.0000 N-N= 6.446708620566D+02 E-N=-5.593723149169D+03 KE= 1.808684989687D+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 0.014850539 0.040931925 0.089687729 2 16 0.040934494 -0.014855918 0.089685843 3 16 -0.014852718 -0.040937120 0.089684959 4 16 -0.040936724 0.014850660 0.089685754 5 7 0.053915546 0.025184670 -0.105760148 6 7 -0.053912984 -0.025178515 -0.105762883 7 7 0.025181141 -0.053909775 -0.105763802 8 7 -0.025178525 0.053915954 -0.105761177 9 1 -0.002125564 0.004548193 0.016076064 10 1 0.004548602 0.002125086 0.016076032 11 1 -0.004548981 -0.002126024 0.016075791 12 1 0.002125173 -0.004549136 0.016075838 ------------------------------------------------------------------- Cartesian Forces: Max 0.105763802 RMS 0.052651741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077631907 RMS 0.034428630 Search for a local minimum. Step number 1 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.05508 0.05508 0.10572 0.10703 Eigenvalues --- 0.10703 0.11236 0.11586 0.11587 0.11587 Eigenvalues --- 0.11587 0.11587 0.12855 0.12855 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23276 Eigenvalues --- 0.25000 0.47688 0.47688 0.47688 0.47688 RFO step: Lambda=-1.76166860D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.06221279 RMS(Int)= 0.00045555 Iteration 2 RMS(Cart)= 0.00047644 RMS(Int)= 0.00005255 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98629 -0.07763 0.00000 -0.10428 -0.10428 3.88201 R2 3.98634 -0.07762 0.00000 -0.10427 -0.10427 3.88207 R3 3.98634 -0.07762 0.00000 -0.10427 -0.10427 3.88207 R4 3.98629 -0.07763 0.00000 -0.10428 -0.10428 3.88201 R5 3.98629 -0.07763 0.00000 -0.10428 -0.10428 3.88201 R6 3.98634 -0.07762 0.00000 -0.10427 -0.10427 3.88207 R7 3.98634 -0.07762 0.00000 -0.10427 -0.10427 3.88207 R8 3.98629 -0.07763 0.00000 -0.10428 -0.10428 3.88201 R9 1.88973 0.01600 0.00000 0.00961 0.00961 1.89934 R10 1.88973 0.01600 0.00000 0.00961 0.00961 1.89934 R11 1.88973 0.01600 0.00000 0.00961 0.00961 1.89934 R12 1.88973 0.01600 0.00000 0.00961 0.00961 1.89934 A1 1.90331 -0.00086 0.00000 0.00341 0.00337 1.90667 A2 1.90331 -0.00086 0.00000 0.00342 0.00337 1.90667 A3 1.90331 -0.00086 0.00000 0.00341 0.00337 1.90667 A4 1.90331 -0.00086 0.00000 0.00342 0.00337 1.90667 A5 1.90327 0.01786 0.00000 0.02070 0.02058 1.92385 A6 2.18996 -0.00893 0.00000 -0.01035 -0.01042 2.17954 A7 2.18996 -0.00893 0.00000 -0.01035 -0.01043 2.17953 A8 1.90327 0.01786 0.00000 0.02070 0.02058 1.92385 A9 2.18996 -0.00893 0.00000 -0.01035 -0.01042 2.17954 A10 2.18996 -0.00893 0.00000 -0.01035 -0.01043 2.17953 A11 1.90327 0.01786 0.00000 0.02070 0.02058 1.92385 A12 2.18996 -0.00893 0.00000 -0.01035 -0.01042 2.17954 A13 2.18996 -0.00893 0.00000 -0.01035 -0.01043 2.17953 A14 1.90327 0.01786 0.00000 0.02070 0.02058 1.92385 A15 2.18996 -0.00893 0.00000 -0.01035 -0.01043 2.17953 A16 2.18996 -0.00893 0.00000 -0.01035 -0.01042 2.17954 D1 1.70153 -0.01046 0.00000 -0.01484 -0.01488 1.68665 D2 -1.44007 0.00405 0.00000 0.00889 0.00889 -1.43117 D3 -1.70155 0.01046 0.00000 0.01484 0.01488 -1.68667 D4 1.44004 -0.00405 0.00000 -0.00890 -0.00889 1.43115 D5 -1.70152 0.01046 0.00000 0.01484 0.01488 -1.68664 D6 1.44007 -0.00405 0.00000 -0.00890 -0.00889 1.43118 D7 1.70153 -0.01046 0.00000 -0.01484 -0.01488 1.68665 D8 -1.44006 0.00405 0.00000 0.00889 0.00889 -1.43117 D9 1.70153 -0.01046 0.00000 -0.01484 -0.01488 1.68665 D10 -1.44007 0.00405 0.00000 0.00889 0.00889 -1.43117 D11 -1.70155 0.01046 0.00000 0.01484 0.01488 -1.68667 D12 1.44004 -0.00405 0.00000 -0.00890 -0.00889 1.43115 D13 -1.70152 0.01046 0.00000 0.01484 0.01488 -1.68664 D14 1.44007 -0.00405 0.00000 -0.00890 -0.00889 1.43118 D15 1.70153 -0.01046 0.00000 -0.01484 -0.01488 1.68665 D16 -1.44006 0.00405 0.00000 0.00889 0.00889 -1.43117 Item Value Threshold Converged? Maximum Force 0.077632 0.000015 NO RMS Force 0.034429 0.000010 NO Maximum Displacement 0.125345 0.000060 NO RMS Displacement 0.062513 0.000040 NO Predicted change in Energy=-6.369128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.813097 -2.240093 -0.476079 2 16 0 -2.240117 0.813121 -0.475998 3 16 0 0.813107 2.240121 -0.475928 4 16 0 2.240129 -0.813094 -0.475992 5 7 0 -2.145949 -1.003004 0.479503 6 7 0 2.145938 1.002975 0.479613 7 7 0 -1.002991 2.145913 0.479621 8 7 0 1.002979 -2.145941 0.479519 9 1 0 -1.243818 2.661147 1.308316 10 1 0 2.661195 1.243782 1.308298 11 1 0 -2.661226 -1.243859 1.308162 12 1 0 1.243787 -2.661223 1.308189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.370238 0.000000 3 S 4.766220 3.370238 0.000000 4 S 3.370239 4.766254 3.370239 0.000000 5 N 2.054269 2.054303 4.492963 4.492963 0.000000 6 N 4.492964 4.492963 2.054270 2.054303 4.737536 7 N 4.492936 2.054270 2.054303 4.492966 3.349931 8 N 2.054303 4.492966 4.492936 2.054270 3.349934 9 H 5.233711 2.755283 2.755309 5.233735 3.863518 10 H 5.233745 5.233741 2.755283 2.755309 5.370623 11 H 2.755282 2.755309 5.233745 5.233741 1.005086 12 H 2.755309 5.233735 5.233711 2.755283 3.863511 6 7 8 9 10 6 N 0.000000 7 N 3.349934 0.000000 8 N 3.349930 4.737503 0.000000 9 H 3.863512 1.005086 5.370577 0.000000 10 H 1.005086 3.863522 3.863519 4.154281 0.000000 11 H 5.370622 3.863520 3.863522 4.154289 5.875077 12 H 3.863517 5.370577 1.005086 5.875015 4.154288 11 12 11 H 0.000000 12 H 4.154281 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.589159 2.309124 -0.353129 2 16 0 2.309148 -0.589177 -0.353048 3 16 0 -0.589165 -2.309145 -0.352978 4 16 0 -2.309154 0.589155 -0.353042 5 7 0 2.037067 1.208920 0.602453 6 7 0 -2.037056 -1.208883 0.602563 7 7 0 1.208900 -2.037028 0.602571 8 7 0 -1.208890 2.037064 0.602469 9 1 0 1.499166 -2.526118 1.431266 10 1 0 -2.526172 -1.499131 1.431248 11 1 0 2.526197 1.499218 1.431112 12 1 0 -1.499141 2.526204 1.431139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8682728 0.8682637 0.4699527 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 659.2594443343 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 2.34D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001609 Ang= -0.18 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1813.94523177 A.U. after 14 cycles NFock= 14 Conv=0.92D-09 -V/T= 2.0028 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 0.014783327 0.040746106 0.087985031 2 16 0.040748656 -0.014788570 0.087983150 3 16 -0.014785456 -0.040751216 0.087982288 4 16 -0.040750837 0.014783418 0.087983053 5 7 0.049556605 0.023149364 -0.099113403 6 7 -0.049554203 -0.023143579 -0.099115912 7 7 0.023146059 -0.049551244 -0.099116717 8 7 -0.023143611 0.049557037 -0.099114300 9 1 -0.000523353 0.001120548 0.011131710 10 1 0.001120800 0.000522991 0.011131748 11 1 -0.001121070 -0.000523643 0.011131694 12 1 0.000523082 -0.001121212 0.011131659 ------------------------------------------------------------------- Cartesian Forces: Max 0.099116717 RMS 0.050067528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076431302 RMS 0.033753899 Search for a local minimum. Step number 2 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.86D-02 DEPred=-6.37D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1178D-01 Trust test= 1.08D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12049236 RMS(Int)= 0.00440007 Iteration 2 RMS(Cart)= 0.00673941 RMS(Int)= 0.00031363 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00031359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88201 -0.07643 -0.20856 0.00000 -0.20856 3.67344 R2 3.88207 -0.07642 -0.20854 0.00000 -0.20854 3.67353 R3 3.88207 -0.07642 -0.20854 0.00000 -0.20854 3.67353 R4 3.88201 -0.07643 -0.20856 0.00000 -0.20856 3.67344 R5 3.88201 -0.07643 -0.20856 0.00000 -0.20856 3.67344 R6 3.88207 -0.07642 -0.20854 0.00000 -0.20854 3.67353 R7 3.88207 -0.07642 -0.20854 0.00000 -0.20854 3.67353 R8 3.88201 -0.07643 -0.20856 0.00000 -0.20856 3.67344 R9 1.89934 0.00988 0.01922 0.00000 0.01922 1.91856 R10 1.89934 0.00988 0.01922 0.00000 0.01922 1.91856 R11 1.89934 0.00988 0.01922 0.00000 0.01922 1.91856 R12 1.89934 0.00988 0.01922 0.00000 0.01922 1.91856 A1 1.90667 -0.00178 0.00673 0.00000 0.00641 1.91308 A2 1.90667 -0.00178 0.00673 0.00000 0.00641 1.91308 A3 1.90667 -0.00178 0.00673 0.00000 0.00641 1.91308 A4 1.90667 -0.00178 0.00673 0.00000 0.00641 1.91308 A5 1.92385 0.01826 0.04116 0.00000 0.04043 1.96428 A6 2.17954 -0.00929 -0.02083 0.00000 -0.02126 2.15828 A7 2.17953 -0.00929 -0.02085 0.00000 -0.02127 2.15826 A8 1.92385 0.01826 0.04116 0.00000 0.04043 1.96428 A9 2.17954 -0.00929 -0.02083 0.00000 -0.02126 2.15828 A10 2.17953 -0.00929 -0.02085 0.00000 -0.02127 2.15826 A11 1.92385 0.01826 0.04116 0.00000 0.04043 1.96428 A12 2.17954 -0.00929 -0.02083 0.00000 -0.02126 2.15828 A13 2.17953 -0.00929 -0.02085 0.00000 -0.02127 2.15826 A14 1.92385 0.01826 0.04116 0.00000 0.04043 1.96428 A15 2.17953 -0.00929 -0.02085 0.00000 -0.02127 2.15826 A16 2.17954 -0.00929 -0.02083 0.00000 -0.02126 2.15828 D1 1.68665 -0.01029 -0.02976 0.00000 -0.02998 1.65667 D2 -1.43117 0.00401 0.01779 0.00000 0.01777 -1.41340 D3 -1.68667 0.01028 0.02976 0.00000 0.02998 -1.65669 D4 1.43115 -0.00401 -0.01779 0.00000 -0.01777 1.41338 D5 -1.68664 0.01028 0.02975 0.00000 0.02997 -1.65667 D6 1.43118 -0.00401 -0.01779 0.00000 -0.01778 1.41340 D7 1.68665 -0.01029 -0.02976 0.00000 -0.02998 1.65667 D8 -1.43117 0.00401 0.01779 0.00000 0.01777 -1.41340 D9 1.68665 -0.01029 -0.02976 0.00000 -0.02998 1.65667 D10 -1.43117 0.00401 0.01779 0.00000 0.01777 -1.41340 D11 -1.68667 0.01028 0.02976 0.00000 0.02998 -1.65669 D12 1.43115 -0.00401 -0.01779 0.00000 -0.01777 1.41338 D13 -1.68664 0.01028 0.02975 0.00000 0.02997 -1.65667 D14 1.43118 -0.00401 -0.01779 0.00000 -0.01778 1.41340 D15 1.68665 -0.01029 -0.02976 0.00000 -0.02998 1.65667 D16 -1.43117 0.00401 0.01779 0.00000 0.01777 -1.41340 Item Value Threshold Converged? Maximum Force 0.076431 0.000015 NO RMS Force 0.033754 0.000010 NO Maximum Displacement 0.254347 0.000060 NO RMS Displacement 0.126818 0.000040 NO Predicted change in Energy=-1.333793D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.780105 -2.149194 -0.433236 2 16 0 -2.149215 0.780127 -0.433158 3 16 0 0.780114 2.149219 -0.433091 4 16 0 2.149225 -0.780102 -0.433152 5 7 0 -2.035269 -0.951279 0.443300 6 7 0 2.035258 0.951252 0.443405 7 7 0 -0.951266 2.035237 0.443412 8 7 0 0.951256 -2.035263 0.443315 9 1 0 -1.180908 2.526555 1.301677 10 1 0 2.526601 1.180872 1.301662 11 1 0 -2.526632 -1.180949 1.301532 12 1 0 1.180877 -2.526631 1.301557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.233479 0.000000 3 S 4.572815 3.233478 0.000000 4 S 3.233479 4.572844 3.233479 0.000000 5 N 1.943901 1.943947 4.278730 4.278722 0.000000 6 N 4.278730 4.278722 1.943902 1.943947 4.493196 7 N 4.278699 1.943902 1.943947 4.278732 3.177159 8 N 1.943947 4.278732 4.278699 1.943902 3.177161 9 H 5.003318 2.645237 2.645263 5.003340 3.682672 10 H 5.003350 5.003344 2.645237 2.645263 5.108180 11 H 2.645236 2.645263 5.003350 5.003344 1.015258 12 H 2.645263 5.003339 5.003318 2.645237 3.682653 6 7 8 9 10 6 N 0.000000 7 N 3.177161 0.000000 8 N 3.177158 4.493169 0.000000 9 H 3.682654 1.015258 5.108140 0.000000 10 H 1.015258 3.682675 3.682662 3.944171 0.000000 11 H 5.108180 3.682663 3.682674 3.944180 5.577935 12 H 3.682671 5.108140 1.015258 5.577878 3.944180 11 12 11 H 0.000000 12 H 3.944171 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.551460 2.218897 -0.328009 2 16 0 2.218918 -0.551476 -0.327932 3 16 0 -0.551465 -2.218917 -0.327865 4 16 0 -2.218924 0.551456 -0.327926 5 7 0 1.924830 1.158572 0.548527 6 7 0 -1.924821 -1.158538 0.548631 7 7 0 1.158554 -1.924796 0.548638 8 7 0 -1.158544 1.924829 0.548541 9 1 0 1.438236 -2.389454 1.406904 10 1 0 -2.389505 -1.438201 1.406889 11 1 0 2.389530 1.438287 1.406759 12 1 0 -1.438212 2.389539 1.406784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9540258 0.9540170 0.5143174 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 691.1565072932 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 2.03D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003111 Ang= -0.36 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=206730756. 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) = -1814.07487853 A.U. after 14 cycles NFock= 14 Conv=0.36D-09 -V/T= 2.0027 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 0.012858907 0.035443228 0.078867776 2 16 0.035445594 -0.012863546 0.078866127 3 16 -0.012860765 -0.035447832 0.078865399 4 16 -0.035447543 0.012858923 0.078866015 5 7 0.039869495 0.018622034 -0.079984290 6 7 -0.039867560 -0.018617330 -0.079986302 7 7 0.018619319 -0.039865290 -0.079986861 8 7 -0.018617371 0.039869948 -0.079984905 9 1 0.001983022 -0.004242196 0.001119080 10 1 -0.004242278 -0.001983134 0.001119225 11 1 0.004242239 0.001983075 0.001119453 12 1 -0.001983059 0.004242119 0.001119283 ------------------------------------------------------------------- Cartesian Forces: Max 0.079986861 RMS 0.042162017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068092370 RMS 0.030239716 Search for a local minimum. Step number 3 out of a maximum of 54 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. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68214. Iteration 1 RMS(Cart)= 0.12542048 RMS(Int)= 0.06536086 Iteration 2 RMS(Cart)= 0.09683789 RMS(Int)= 0.00093695 Iteration 3 RMS(Cart)= 0.00010503 RMS(Int)= 0.00092664 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00092664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67344 -0.06809 -0.35083 0.00000 -0.35083 3.32261 R2 3.67353 -0.06808 -0.35080 0.00000 -0.35080 3.32273 R3 3.67353 -0.06808 -0.35080 0.00000 -0.35080 3.32273 R4 3.67344 -0.06809 -0.35083 0.00000 -0.35083 3.32261 R5 3.67344 -0.06809 -0.35083 0.00000 -0.35083 3.32261 R6 3.67353 -0.06808 -0.35080 0.00000 -0.35080 3.32273 R7 3.67353 -0.06808 -0.35080 0.00000 -0.35080 3.32273 R8 3.67344 -0.06809 -0.35083 0.00000 -0.35083 3.32261 R9 1.91856 -0.00156 0.03233 0.00000 0.03233 1.95089 R10 1.91856 -0.00156 0.03233 0.00000 0.03233 1.95089 R11 1.91856 -0.00156 0.03233 0.00000 0.03233 1.95089 R12 1.91856 -0.00156 0.03233 0.00000 0.03233 1.95089 A1 1.91308 -0.00435 0.01078 0.00000 0.00968 1.92276 A2 1.91308 -0.00435 0.01078 0.00000 0.00968 1.92276 A3 1.91308 -0.00435 0.01078 0.00000 0.00968 1.92276 A4 1.91308 -0.00435 0.01078 0.00000 0.00968 1.92276 A5 1.96428 0.01917 0.06801 0.00000 0.06586 2.03015 A6 2.15828 -0.00999 -0.03576 0.00000 -0.03694 2.12134 A7 2.15826 -0.01000 -0.03579 0.00000 -0.03697 2.12128 A8 1.96428 0.01917 0.06801 0.00000 0.06586 2.03015 A9 2.15828 -0.00999 -0.03576 0.00000 -0.03694 2.12134 A10 2.15826 -0.01000 -0.03579 0.00000 -0.03697 2.12128 A11 1.96428 0.01917 0.06801 0.00000 0.06586 2.03014 A12 2.15828 -0.00999 -0.03576 0.00000 -0.03694 2.12134 A13 2.15826 -0.01000 -0.03579 0.00000 -0.03697 2.12128 A14 1.96428 0.01917 0.06801 0.00000 0.06586 2.03014 A15 2.15826 -0.01000 -0.03579 0.00000 -0.03697 2.12128 A16 2.15828 -0.00999 -0.03576 0.00000 -0.03694 2.12134 D1 1.65667 -0.00940 -0.05043 0.00000 -0.05105 1.60562 D2 -1.41340 0.00331 0.02990 0.00000 0.02982 -1.38358 D3 -1.65669 0.00940 0.05042 0.00000 0.05105 -1.60565 D4 1.41338 -0.00331 -0.02990 0.00000 -0.02982 1.38356 D5 -1.65667 0.00940 0.05042 0.00000 0.05104 -1.60563 D6 1.41340 -0.00331 -0.02990 0.00000 -0.02982 1.38359 D7 1.65667 -0.00940 -0.05043 0.00000 -0.05105 1.60562 D8 -1.41340 0.00331 0.02990 0.00000 0.02982 -1.38358 D9 1.65667 -0.00940 -0.05043 0.00000 -0.05105 1.60562 D10 -1.41340 0.00331 0.02990 0.00000 0.02982 -1.38358 D11 -1.65669 0.00940 0.05042 0.00000 0.05105 -1.60565 D12 1.41338 -0.00331 -0.02990 0.00000 -0.02982 1.38356 D13 -1.65667 0.00940 0.05042 0.00000 0.05104 -1.60563 D14 1.41340 -0.00331 -0.02990 0.00000 -0.02982 1.38359 D15 1.65667 -0.00940 -0.05043 0.00000 -0.05105 1.60562 D16 -1.41340 0.00331 0.02990 0.00000 0.02982 -1.38358 Item Value Threshold Converged? Maximum Force 0.068092 0.000015 NO RMS Force 0.030240 0.000010 NO Maximum Displacement 0.438765 0.000060 NO RMS Displacement 0.218583 0.000040 NO Predicted change in Energy=-1.822723D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.720737 -1.985624 -0.365300 2 16 0 -1.985640 0.720756 -0.365228 3 16 0 0.720745 1.985645 -0.365166 4 16 0 1.985649 -0.720735 -0.365222 5 7 0 -1.847159 -0.863367 0.385134 6 7 0 1.847149 0.863344 0.385228 7 7 0 -0.863356 1.847134 0.385233 8 7 0 0.863347 -1.847156 0.385145 9 1 0 -1.072386 2.294375 1.291913 10 1 0 2.294417 1.072349 1.291900 11 1 0 -2.294447 -1.072425 1.291782 12 1 0 1.072355 -2.294451 1.291803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.987385 0.000000 3 S 4.224790 2.987385 0.000000 4 S 2.987385 4.224812 2.987386 0.000000 5 N 1.758248 1.758314 3.908190 3.908170 0.000000 6 N 3.908190 3.908170 1.758249 1.758313 4.077921 7 N 3.908154 1.758249 1.758313 3.908192 2.883519 8 N 1.758313 3.908192 3.908154 1.758248 2.883519 9 H 4.603086 2.460980 2.461005 4.603103 3.375479 10 H 4.603114 4.603105 2.460980 2.461004 4.660672 11 H 2.460979 2.461005 4.603114 4.603105 1.032369 12 H 2.461005 4.603103 4.603086 2.460980 3.375442 6 7 8 9 10 6 N 0.000000 7 N 2.883519 0.000000 8 N 2.883518 4.077902 0.000000 9 H 3.375442 1.032369 4.660640 0.000000 10 H 1.032369 3.375480 3.375452 3.581718 0.000000 11 H 4.660672 3.375452 3.375480 3.581729 5.065346 12 H 3.375478 4.660640 1.032369 5.065297 3.581728 11 12 11 H 0.000000 12 H 3.581718 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.489247 2.054948 -0.287987 2 16 0 2.054965 -0.489261 -0.287914 3 16 0 -0.489252 -2.054965 -0.287853 4 16 0 -2.054970 0.489244 -0.287909 5 7 0 1.736469 1.068681 0.462447 6 7 0 -1.736461 -1.068652 0.462542 7 7 0 1.068666 -1.736443 0.462547 8 7 0 -1.068658 1.736471 0.462459 9 1 0 1.327406 -2.156885 1.369226 10 1 0 -2.156932 -1.327371 1.369214 11 1 0 2.156955 1.327455 1.369096 12 1 0 -1.327383 2.156968 1.369117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1365074 1.1364991 0.6093396 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 754.5381628207 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.32D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004932 Ang= -0.57 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=206730756. 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) = -1814.22527232 A.U. after 14 cycles NFock= 14 Conv=0.53D-09 -V/T= 2.0020 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 -0.000017429 -0.000052783 0.037273461 2 16 -0.000051313 0.000015268 0.037273453 3 16 0.000016772 0.000050496 0.037273504 4 16 0.000050445 -0.000017461 0.037273344 5 7 0.015175092 0.007083424 -0.022778171 6 7 -0.015174632 -0.007081902 -0.022778961 7 7 0.007082239 -0.015174204 -0.022778982 8 7 -0.007081828 0.015175453 -0.022778233 9 1 0.003771963 -0.008073375 -0.014495180 10 1 -0.008073992 -0.003771656 -0.014494941 11 1 0.008074315 0.003772530 -0.014494513 12 1 -0.003771633 0.008074210 -0.014494781 ------------------------------------------------------------------- Cartesian Forces: Max 0.037273504 RMS 0.016593604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022799737 RMS 0.014200038 Search for a local minimum. Step number 4 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00283 0.00283 0.00284 Eigenvalues --- 0.00342 0.04650 0.04650 0.08364 0.11210 Eigenvalues --- 0.11272 0.11272 0.11586 0.11587 0.11587 Eigenvalues --- 0.11587 0.12382 0.13072 0.13072 0.15869 Eigenvalues --- 0.15930 0.15973 0.15973 0.22026 0.23848 Eigenvalues --- 0.25000 0.47671 0.47688 0.47688 0.47688 RFO step: Lambda=-2.00346743D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.30320. Iteration 1 RMS(Cart)= 0.09440274 RMS(Int)= 0.00395183 Iteration 2 RMS(Cart)= 0.00447354 RMS(Int)= 0.00023524 Iteration 3 RMS(Cart)= 0.00001512 RMS(Int)= 0.00023429 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32261 -0.02280 -0.10637 -0.01177 -0.11815 3.20446 R2 3.32273 -0.02280 -0.10636 -0.01178 -0.11814 3.20459 R3 3.32273 -0.02280 -0.10636 -0.01178 -0.11814 3.20459 R4 3.32261 -0.02280 -0.10637 -0.01178 -0.11815 3.20446 R5 3.32261 -0.02280 -0.10637 -0.01177 -0.11815 3.20446 R6 3.32273 -0.02280 -0.10636 -0.01177 -0.11814 3.20459 R7 3.32273 -0.02280 -0.10636 -0.01178 -0.11814 3.20459 R8 3.32261 -0.02280 -0.10637 -0.01177 -0.11815 3.20446 R9 1.95089 -0.01699 0.00980 -0.04310 -0.03329 1.91760 R10 1.95089 -0.01699 0.00980 -0.04310 -0.03329 1.91760 R11 1.95089 -0.01699 0.00980 -0.04310 -0.03329 1.91760 R12 1.95089 -0.01699 0.00980 -0.04310 -0.03329 1.91760 A1 1.92276 -0.01020 0.00293 -0.02540 -0.02291 1.89985 A2 1.92276 -0.01020 0.00294 -0.02540 -0.02291 1.89985 A3 1.92276 -0.01020 0.00293 -0.02540 -0.02291 1.89985 A4 1.92276 -0.01020 0.00294 -0.02540 -0.02291 1.89985 A5 2.03015 0.02127 0.01997 0.10235 0.12181 2.15196 A6 2.12134 -0.01104 -0.01120 -0.04880 -0.06017 2.06117 A7 2.12128 -0.01104 -0.01121 -0.04884 -0.06021 2.06107 A8 2.03015 0.02127 0.01997 0.10235 0.12181 2.15196 A9 2.12134 -0.01104 -0.01120 -0.04880 -0.06017 2.06117 A10 2.12128 -0.01104 -0.01121 -0.04884 -0.06021 2.06107 A11 2.03014 0.02127 0.01997 0.10235 0.12181 2.15196 A12 2.12134 -0.01104 -0.01120 -0.04880 -0.06017 2.06117 A13 2.12128 -0.01104 -0.01121 -0.04884 -0.06021 2.06107 A14 2.03014 0.02127 0.01997 0.10235 0.12181 2.15196 A15 2.12128 -0.01104 -0.01121 -0.04884 -0.06021 2.06107 A16 2.12134 -0.01104 -0.01120 -0.04880 -0.06017 2.06117 D1 1.60562 -0.00669 -0.01548 -0.05065 -0.06635 1.53927 D2 -1.38358 -0.00001 0.00904 -0.08115 -0.07212 -1.45570 D3 -1.60565 0.00669 0.01548 0.05066 0.06636 -1.53929 D4 1.38356 0.00001 -0.00904 0.08116 0.07213 1.45569 D5 -1.60563 0.00669 0.01548 0.05064 0.06634 -1.53928 D6 1.38359 0.00001 -0.00904 0.08114 0.07211 1.45569 D7 1.60562 -0.00669 -0.01548 -0.05065 -0.06635 1.53927 D8 -1.38358 -0.00001 0.00904 -0.08115 -0.07212 -1.45570 D9 1.60562 -0.00669 -0.01548 -0.05065 -0.06635 1.53927 D10 -1.38358 -0.00001 0.00904 -0.08115 -0.07212 -1.45570 D11 -1.60565 0.00669 0.01548 0.05066 0.06636 -1.53929 D12 1.38356 0.00001 -0.00904 0.08116 0.07213 1.45569 D13 -1.60563 0.00669 0.01548 0.05064 0.06634 -1.53928 D14 1.38359 0.00001 -0.00904 0.08114 0.07211 1.45569 D15 1.60562 -0.00669 -0.01548 -0.05065 -0.06635 1.53927 D16 -1.38358 -0.00001 0.00904 -0.08115 -0.07212 -1.45570 Item Value Threshold Converged? Maximum Force 0.022800 0.000015 NO RMS Force 0.014200 0.000010 NO Maximum Displacement 0.200249 0.000060 NO RMS Displacement 0.093585 0.000040 NO Predicted change in Energy=-2.985573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.720093 -1.983867 -0.304880 2 16 0 -1.983873 0.720106 -0.304814 3 16 0 0.720100 1.983885 -0.304746 4 16 0 1.983880 -0.720089 -0.304809 5 7 0 -1.767111 -0.825963 0.357315 6 7 0 1.767102 0.825941 0.357406 7 7 0 -0.825955 1.767094 0.357406 8 7 0 0.825946 -1.767116 0.357322 9 1 0 -1.022854 2.188422 1.259311 10 1 0 2.188450 1.022806 1.259309 11 1 0 -2.188480 -1.022880 1.259197 12 1 0 1.022824 -2.188497 1.259206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.984730 0.000000 3 S 4.221044 2.984729 0.000000 4 S 2.984729 4.221045 2.984730 0.000000 5 N 1.695728 1.695798 3.810484 3.810453 0.000000 6 N 3.810484 3.810453 1.695728 1.695798 3.901212 7 N 3.810452 1.695728 1.695798 3.810483 2.758572 8 N 1.695798 3.810483 3.810452 1.695728 2.758571 9 H 4.466134 2.350743 2.350744 4.466134 3.233269 10 H 4.466139 4.466137 2.350743 2.350744 4.458475 11 H 2.350743 2.350744 4.466138 4.466138 1.014750 12 H 2.350744 4.466134 4.466134 2.350744 3.233209 6 7 8 9 10 6 N 0.000000 7 N 2.758571 0.000000 8 N 2.758572 3.901208 0.000000 9 H 3.233209 1.014750 4.458467 0.000000 10 H 1.014750 3.233270 3.233212 3.416304 0.000000 11 H 4.458475 3.233212 3.233270 3.416306 4.831392 12 H 3.233269 4.458467 1.014750 4.831378 3.416306 11 12 11 H 0.000000 12 H 3.416304 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 1.390115 1.588033 -0.258371 2 16 0 1.588033 -1.390128 -0.258306 3 16 0 -1.390127 -1.588045 -0.258238 4 16 0 -1.588044 1.390116 -0.258301 5 7 0 1.946319 0.129394 0.403824 6 7 0 -1.946301 -0.129375 0.403915 7 7 0 0.129393 -1.946299 0.403914 8 7 0 -0.129375 1.946317 0.403830 9 1 0 0.160213 -2.410342 1.305819 10 1 0 -2.410351 -0.160156 1.305818 11 1 0 2.410407 0.160216 1.305706 12 1 0 -0.160156 2.410402 1.305715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1820349 1.1820344 0.6267900 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.5748675170 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.11D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970704 0.000000 0.000000 0.240280 Ang= 27.81 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=206730756. 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) = -1814.24952565 A.U. after 14 cycles NFock= 14 Conv=0.35D-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 -0.003049215 -0.008393653 0.002380410 2 16 -0.008393642 0.003049131 0.002380604 3 16 0.003049144 0.008393559 0.002380957 4 16 0.008393580 -0.003049291 0.002380637 5 7 0.000418506 0.000210990 -0.000608085 6 7 -0.000418482 -0.000210967 -0.000608082 7 7 0.000210965 -0.000418550 -0.000608143 8 7 -0.000210970 0.000418586 -0.000608128 9 1 0.000496930 -0.001069781 -0.001772601 10 1 -0.001069884 -0.000496880 -0.001772543 11 1 0.001069937 0.000496958 -0.001772480 12 1 -0.000496868 0.001069898 -0.001772545 ------------------------------------------------------------------- Cartesian Forces: Max 0.008393653 RMS 0.003171762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006712849 RMS 0.003365948 Search for a local minimum. Step number 5 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.43D-02 DEPred=-2.99D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 8.4853D-01 1.5969D+00 Trust test= 8.12D-01 RLast= 5.32D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00273 0.00273 0.00288 Eigenvalues --- 0.00320 0.03918 0.03918 0.07020 0.11265 Eigenvalues --- 0.11586 0.11587 0.11587 0.11587 0.11796 Eigenvalues --- 0.11796 0.13038 0.13038 0.15907 0.15951 Eigenvalues --- 0.15988 0.15988 0.17125 0.22028 0.24473 Eigenvalues --- 0.25000 0.45877 0.47688 0.47688 0.47688 RFO step: Lambda=-3.01457660D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05081. Iteration 1 RMS(Cart)= 0.04901477 RMS(Int)= 0.00229829 Iteration 2 RMS(Cart)= 0.00191262 RMS(Int)= 0.00053053 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00053053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20446 0.00415 -0.00600 0.02476 0.01875 3.22322 R2 3.20459 0.00414 -0.00600 0.02475 0.01875 3.22334 R3 3.20459 0.00414 -0.00600 0.02475 0.01875 3.22334 R4 3.20446 0.00415 -0.00600 0.02476 0.01875 3.22322 R5 3.20446 0.00415 -0.00600 0.02476 0.01875 3.22322 R6 3.20459 0.00414 -0.00600 0.02475 0.01875 3.22334 R7 3.20459 0.00414 -0.00600 0.02475 0.01875 3.22334 R8 3.20446 0.00415 -0.00600 0.02476 0.01875 3.22322 R9 1.91760 -0.00212 -0.00169 -0.00724 -0.00893 1.90867 R10 1.91760 -0.00212 -0.00169 -0.00724 -0.00893 1.90867 R11 1.91760 -0.00212 -0.00169 -0.00724 -0.00893 1.90867 R12 1.91760 -0.00212 -0.00169 -0.00724 -0.00893 1.90867 A1 1.89985 -0.00349 -0.00116 -0.00393 -0.00499 1.89486 A2 1.89985 -0.00349 -0.00116 -0.00393 -0.00499 1.89486 A3 1.89985 -0.00349 -0.00116 -0.00393 -0.00499 1.89486 A4 1.89985 -0.00349 -0.00116 -0.00393 -0.00499 1.89486 A5 2.15196 0.00671 0.00619 0.03943 0.04468 2.19664 A6 2.06117 -0.00344 -0.00306 -0.02527 -0.02936 2.03181 A7 2.06107 -0.00343 -0.00306 -0.02518 -0.02928 2.03179 A8 2.15196 0.00671 0.00619 0.03943 0.04468 2.19664 A9 2.06117 -0.00344 -0.00306 -0.02527 -0.02936 2.03181 A10 2.06107 -0.00343 -0.00306 -0.02518 -0.02928 2.03179 A11 2.15196 0.00671 0.00619 0.03943 0.04468 2.19664 A12 2.06117 -0.00344 -0.00306 -0.02527 -0.02936 2.03181 A13 2.06107 -0.00343 -0.00306 -0.02518 -0.02928 2.03179 A14 2.15196 0.00671 0.00619 0.03943 0.04468 2.19664 A15 2.06107 -0.00343 -0.00306 -0.02518 -0.02928 2.03179 A16 2.06117 -0.00344 -0.00306 -0.02527 -0.02936 2.03181 D1 1.53927 -0.00158 -0.00337 -0.02499 -0.02821 1.51106 D2 -1.45570 -0.00001 -0.00366 0.06677 0.06301 -1.39270 D3 -1.53929 0.00158 0.00337 0.02501 0.02823 -1.51106 D4 1.45569 0.00001 0.00367 -0.06676 -0.06300 1.39269 D5 -1.53928 0.00158 0.00337 0.02500 0.02822 -1.51107 D6 1.45569 0.00001 0.00366 -0.06677 -0.06301 1.39268 D7 1.53927 -0.00158 -0.00337 -0.02501 -0.02822 1.51105 D8 -1.45570 -0.00001 -0.00366 0.06676 0.06299 -1.39270 D9 1.53927 -0.00158 -0.00337 -0.02499 -0.02821 1.51106 D10 -1.45570 -0.00001 -0.00366 0.06677 0.06301 -1.39270 D11 -1.53929 0.00158 0.00337 0.02501 0.02823 -1.51106 D12 1.45569 0.00001 0.00367 -0.06676 -0.06300 1.39269 D13 -1.53928 0.00158 0.00337 0.02500 0.02822 -1.51107 D14 1.45569 0.00001 0.00366 -0.06677 -0.06301 1.39269 D15 1.53927 -0.00158 -0.00337 -0.02500 -0.02822 1.51105 D16 -1.45570 -0.00001 -0.00366 0.06676 0.06300 -1.39270 Item Value Threshold Converged? Maximum Force 0.006713 0.000015 NO RMS Force 0.003366 0.000010 NO Maximum Displacement 0.126000 0.000060 NO RMS Displacement 0.049107 0.000040 NO Predicted change in Energy=-1.643412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.732869 -2.019024 -0.300720 2 16 0 -2.019031 0.732882 -0.300653 3 16 0 0.732876 2.019042 -0.300584 4 16 0 2.019038 -0.732864 -0.300648 5 7 0 -1.774279 -0.829295 0.339013 6 7 0 1.774270 0.829275 0.339104 7 7 0 -0.829292 1.774270 0.339098 8 7 0 0.829283 -1.774290 0.339013 9 1 0 -0.991726 2.121763 1.273448 10 1 0 2.121774 0.991669 1.273457 11 1 0 -2.121804 -0.991744 1.273349 12 1 0 0.991695 -2.121838 1.273347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.037631 0.000000 3 S 4.295857 3.037630 0.000000 4 S 3.037630 4.295859 3.037631 0.000000 5 N 1.705652 1.705718 3.848108 3.848079 0.000000 6 N 3.848107 3.848079 1.705652 1.705718 3.917021 7 N 3.848083 1.705652 1.705718 3.848113 2.769756 8 N 1.705718 3.848113 3.848083 1.705652 2.769756 9 H 4.437469 2.337122 2.337173 4.437496 3.192852 10 H 4.437487 4.437461 2.337122 2.337173 4.400946 11 H 2.337122 2.337173 4.437487 4.437460 1.010023 12 H 2.337173 4.437496 4.437469 2.337122 3.192844 6 7 8 9 10 6 N 0.000000 7 N 2.769756 0.000000 8 N 2.769756 3.917033 0.000000 9 H 3.192845 1.010023 4.400962 0.000000 10 H 1.010023 3.192848 3.192843 3.312249 0.000000 11 H 4.400945 3.192843 3.192848 3.312250 4.684216 12 H 3.192851 4.400962 1.010023 4.684240 3.312250 11 12 11 H 0.000000 12 H 3.312248 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -1.291281 1.716437 -0.252236 2 16 0 1.716449 1.291279 -0.252169 3 16 0 1.291290 -1.716450 -0.252100 4 16 0 -1.716440 -1.291292 -0.252164 5 7 0 0.274077 1.939247 0.387497 6 7 0 -0.274091 -1.939227 0.387588 7 7 0 1.939236 -0.274075 0.387582 8 7 0 -1.939250 0.274095 0.387497 9 1 0 2.319047 -0.327739 1.321932 10 1 0 -0.327795 -2.319025 1.321942 11 1 0 0.327747 2.319094 1.321833 12 1 0 -2.319095 0.327808 1.321831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1566365 1.1566340 0.6111069 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 765.7662033836 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.17D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.776309 0.000000 0.000000 -0.630352 Ang= 78.15 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=206730756. 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) = -1814.25078692 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.000310170 0.000844174 0.001897896 2 16 0.000844277 -0.000310273 0.001897825 3 16 -0.000310223 -0.000844329 0.001897863 4 16 -0.000844287 0.000310192 0.001897825 5 7 0.001280508 0.000611545 -0.003633839 6 7 -0.001280450 -0.000611295 -0.003633934 7 7 0.000611487 -0.001280462 -0.003634044 8 7 -0.000611402 0.001280667 -0.003633962 9 1 -0.000682711 0.001463818 0.001736138 10 1 0.001463965 0.000682708 0.001736122 11 1 -0.001464012 -0.000682817 0.001736045 12 1 0.000682680 -0.001463929 0.001736065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634044 RMS 0.001675086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219507 RMS 0.000918980 Search for a local minimum. Step number 6 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.26D-03 DEPred=-1.64D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.4270D+00 7.1131D-01 Trust test= 7.67D-01 RLast= 2.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00331 0.00331 0.00422 Eigenvalues --- 0.00452 0.03774 0.03774 0.05765 0.11295 Eigenvalues --- 0.11586 0.11587 0.11587 0.11587 0.11930 Eigenvalues --- 0.11930 0.12983 0.12983 0.15784 0.15886 Eigenvalues --- 0.15980 0.15980 0.17120 0.22078 0.25000 Eigenvalues --- 0.26078 0.47457 0.47688 0.47688 0.47688 RFO step: Lambda=-9.49566305D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15444. Iteration 1 RMS(Cart)= 0.07146333 RMS(Int)= 0.00439425 Iteration 2 RMS(Cart)= 0.00343742 RMS(Int)= 0.00108374 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00108371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22322 -0.00081 -0.00290 -0.00077 -0.00366 3.21955 R2 3.22334 -0.00081 -0.00290 -0.00083 -0.00372 3.21961 R3 3.22334 -0.00081 -0.00290 -0.00083 -0.00372 3.21961 R4 3.22322 -0.00081 -0.00290 -0.00077 -0.00366 3.21955 R5 3.22322 -0.00081 -0.00290 -0.00077 -0.00366 3.21955 R6 3.22334 -0.00081 -0.00290 -0.00083 -0.00372 3.21961 R7 3.22334 -0.00081 -0.00290 -0.00083 -0.00372 3.21961 R8 3.22322 -0.00081 -0.00290 -0.00077 -0.00366 3.21955 R9 1.90867 0.00222 0.00138 0.00231 0.00369 1.91236 R10 1.90867 0.00222 0.00138 0.00231 0.00369 1.91236 R11 1.90867 0.00222 0.00138 0.00231 0.00369 1.91236 R12 1.90867 0.00222 0.00138 0.00231 0.00369 1.91236 A1 1.89486 0.00096 0.00077 0.00703 0.00836 1.90323 A2 1.89486 0.00096 0.00077 0.00703 0.00836 1.90323 A3 1.89486 0.00096 0.00077 0.00703 0.00836 1.90323 A4 1.89486 0.00096 0.00077 0.00703 0.00836 1.90323 A5 2.19664 -0.00042 -0.00690 0.02654 0.01791 2.21454 A6 2.03181 0.00021 0.00453 -0.00244 -0.00006 2.03174 A7 2.03179 0.00021 0.00452 -0.00238 -0.00002 2.03178 A8 2.19664 -0.00042 -0.00690 0.02654 0.01791 2.21454 A9 2.03181 0.00021 0.00453 -0.00244 -0.00006 2.03174 A10 2.03179 0.00021 0.00452 -0.00238 -0.00002 2.03178 A11 2.19664 -0.00042 -0.00690 0.02654 0.01791 2.21454 A12 2.03181 0.00021 0.00453 -0.00244 -0.00006 2.03174 A13 2.03179 0.00021 0.00452 -0.00238 -0.00002 2.03178 A14 2.19664 -0.00042 -0.00690 0.02654 0.01791 2.21454 A15 2.03179 0.00021 0.00452 -0.00238 -0.00002 2.03178 A16 2.03181 0.00021 0.00453 -0.00244 -0.00006 2.03174 D1 1.51106 -0.00067 0.00436 -0.02725 -0.02253 1.48853 D2 -1.39270 -0.00070 -0.00973 -0.13738 -0.14720 -1.53990 D3 -1.51106 0.00067 -0.00436 0.02722 0.02250 -1.48856 D4 1.39269 0.00070 0.00973 0.13735 0.14717 1.53986 D5 -1.51107 0.00067 -0.00436 0.02724 0.02253 -1.48854 D6 1.39268 0.00070 0.00973 0.13737 0.14720 1.53988 D7 1.51105 -0.00067 0.00436 -0.02720 -0.02248 1.48857 D8 -1.39270 -0.00070 -0.00973 -0.13734 -0.14716 -1.53986 D9 1.51106 -0.00067 0.00436 -0.02725 -0.02253 1.48853 D10 -1.39270 -0.00070 -0.00973 -0.13737 -0.14720 -1.53990 D11 -1.51106 0.00067 -0.00436 0.02722 0.02250 -1.48857 D12 1.39269 0.00070 0.00973 0.13734 0.14717 1.53986 D13 -1.51107 0.00067 -0.00436 0.02724 0.02253 -1.48854 D14 1.39269 0.00070 0.00973 0.13737 0.14720 1.53988 D15 1.51105 -0.00067 0.00436 -0.02720 -0.02248 1.48856 D16 -1.39270 -0.00070 -0.00973 -0.13734 -0.14716 -1.53986 Item Value Threshold Converged? Maximum Force 0.002220 0.000015 NO RMS Force 0.000919 0.000010 NO Maximum Displacement 0.197665 0.000060 NO RMS Displacement 0.071952 0.000040 NO Predicted change in Energy=-6.000762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.735346 -2.025864 -0.272336 2 16 0 -2.025863 0.735355 -0.272278 3 16 0 0.735352 2.025879 -0.272200 4 16 0 2.025870 -0.735339 -0.272272 5 7 0 -1.777575 -0.830822 0.350777 6 7 0 1.777567 0.830801 0.350868 7 7 0 -0.830807 1.777542 0.350879 8 7 0 0.830799 -1.777563 0.350794 9 1 0 -1.040597 2.226307 1.233316 10 1 0 2.226374 1.040562 1.233291 11 1 0 -2.226404 -1.040635 1.233176 12 1 0 1.040568 -2.226380 1.233209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.047911 0.000000 3 S 4.310403 3.047911 0.000000 4 S 3.047912 4.310392 3.047911 0.000000 5 N 1.703713 1.703747 3.855340 3.855321 0.000000 6 N 3.855340 3.855321 1.703713 1.703747 3.924287 7 N 3.855309 1.703713 1.703747 3.855320 2.774875 8 N 1.703747 3.855320 3.855309 1.703713 2.774876 9 H 4.521185 2.336771 2.336823 4.521212 3.266198 10 H 4.521245 4.521217 2.336771 2.336824 4.506941 11 H 2.336771 2.336824 4.521246 4.521218 1.011977 12 H 2.336824 4.521213 4.521186 2.336771 3.266221 6 7 8 9 10 6 N 0.000000 7 N 2.774875 0.000000 8 N 2.774875 3.924246 0.000000 9 H 3.266220 1.011977 4.506877 0.000000 10 H 1.011977 3.266213 3.266230 3.475498 0.000000 11 H 4.506942 3.266230 3.266213 3.475492 4.915141 12 H 3.266198 4.506878 1.011977 4.915045 3.475492 11 12 11 H 0.000000 12 H 3.475500 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -1.798432 -1.187646 -0.244532 2 16 0 -1.187641 1.798438 -0.244474 3 16 0 1.798445 1.187654 -0.244396 4 16 0 1.187654 -1.798430 -0.244469 5 7 0 -1.922356 0.393180 0.378581 6 7 0 1.922335 -0.393192 0.378672 7 7 0 0.393172 1.922319 0.378682 8 7 0 -0.393192 -1.922332 0.378598 9 1 0 0.492400 2.407659 1.261120 10 1 0 2.407692 -0.492470 1.261094 11 1 0 -2.407761 0.492428 1.260980 12 1 0 -0.492469 -2.407702 1.261013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1513094 1.1513011 0.6059565 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 764.3113283911 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.728457 0.000000 0.000000 -0.685091 Ang= -86.49 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=206730756. 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) = -1814.24975431 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.001072754 0.002953383 -0.004087977 2 16 0.002953148 -0.001072462 -0.004087835 3 16 -0.001072614 -0.002953140 -0.004088166 4 16 -0.002953069 0.001072676 -0.004087854 5 7 -0.001032113 -0.000483449 0.002470049 6 7 0.001032070 0.000483294 0.002470108 7 7 -0.000483516 0.001032180 0.002470649 8 7 0.000483422 -0.001032330 0.002470577 9 1 0.000875071 -0.001865738 0.001617421 10 1 -0.001866217 -0.000875416 0.001617704 11 1 0.001866190 0.000875335 0.001617804 12 1 -0.000875127 0.001865667 0.001617520 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088166 RMS 0.002130451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246278 RMS 0.001632704 Search for a local minimum. Step number 7 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 1.03D-03 DEPred=-6.00D-04 R=-1.72D+00 Trust test=-1.72D+00 RLast= 4.23D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75141. Iteration 1 RMS(Cart)= 0.05440427 RMS(Int)= 0.00252194 Iteration 2 RMS(Cart)= 0.00198090 RMS(Int)= 0.00021625 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00021624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21955 -0.00177 0.00275 0.00000 0.00275 3.22230 R2 3.21961 -0.00177 0.00280 0.00000 0.00280 3.22241 R3 3.21961 -0.00177 0.00280 0.00000 0.00280 3.22241 R4 3.21955 -0.00177 0.00275 0.00000 0.00275 3.22230 R5 3.21955 -0.00177 0.00275 0.00000 0.00275 3.22230 R6 3.21961 -0.00177 0.00280 0.00000 0.00280 3.22241 R7 3.21961 -0.00177 0.00280 0.00000 0.00280 3.22241 R8 3.21955 -0.00177 0.00275 0.00000 0.00275 3.22230 R9 1.91236 0.00040 -0.00277 0.00000 -0.00277 1.90958 R10 1.91236 0.00040 -0.00277 0.00000 -0.00277 1.90958 R11 1.91236 0.00040 -0.00277 0.00000 -0.00277 1.90958 R12 1.91236 0.00040 -0.00277 0.00000 -0.00277 1.90958 A1 1.90323 -0.00120 -0.00628 0.00000 -0.00638 1.89685 A2 1.90323 -0.00120 -0.00628 0.00000 -0.00638 1.89685 A3 1.90323 -0.00120 -0.00628 0.00000 -0.00638 1.89685 A4 1.90323 -0.00120 -0.00628 0.00000 -0.00638 1.89685 A5 2.21454 -0.00115 -0.01346 0.00000 -0.01311 2.20144 A6 2.03174 0.00057 0.00005 0.00000 0.00048 2.03222 A7 2.03178 0.00057 0.00001 0.00000 0.00044 2.03222 A8 2.21454 -0.00115 -0.01346 0.00000 -0.01311 2.20144 A9 2.03174 0.00057 0.00005 0.00000 0.00048 2.03222 A10 2.03178 0.00057 0.00001 0.00000 0.00044 2.03222 A11 2.21454 -0.00115 -0.01346 0.00000 -0.01311 2.20144 A12 2.03174 0.00057 0.00005 0.00000 0.00048 2.03222 A13 2.03178 0.00057 0.00001 0.00000 0.00044 2.03222 A14 2.21454 -0.00115 -0.01346 0.00000 -0.01311 2.20144 A15 2.03178 0.00057 0.00001 0.00000 0.00044 2.03222 A16 2.03174 0.00057 0.00005 0.00000 0.00048 2.03222 D1 1.48853 0.00217 0.01693 0.00000 0.01684 1.50537 D2 -1.53990 0.00225 0.11061 0.00000 0.11064 -1.42925 D3 -1.48856 -0.00217 -0.01691 0.00000 -0.01682 -1.50539 D4 1.53986 -0.00225 -0.11059 0.00000 -0.11062 1.42924 D5 -1.48854 -0.00217 -0.01693 0.00000 -0.01684 -1.50539 D6 1.53988 -0.00225 -0.11061 0.00000 -0.11064 1.42924 D7 1.48857 0.00217 0.01689 0.00000 0.01681 1.50538 D8 -1.53986 0.00225 0.11058 0.00000 0.11061 -1.42925 D9 1.48853 0.00217 0.01693 0.00000 0.01684 1.50537 D10 -1.53990 0.00225 0.11061 0.00000 0.11064 -1.42925 D11 -1.48857 -0.00217 -0.01691 0.00000 -0.01682 -1.50539 D12 1.53986 -0.00225 -0.11059 0.00000 -0.11062 1.42924 D13 -1.48854 -0.00217 -0.01693 0.00000 -0.01684 -1.50539 D14 1.53988 -0.00225 -0.11060 0.00000 -0.11064 1.42924 D15 1.48856 0.00217 0.01689 0.00000 0.01681 1.50538 D16 -1.53986 0.00225 0.11058 0.00000 0.11061 -1.42925 Item Value Threshold Converged? Maximum Force 0.002246 0.000015 NO RMS Force 0.001633 0.000010 NO Maximum Displacement 0.148092 0.000060 NO RMS Displacement 0.054163 0.000040 NO Predicted change in Energy=-1.386462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.733556 -2.020921 -0.294021 2 16 0 -2.020926 0.733568 -0.293956 3 16 0 0.733563 2.020939 -0.293885 4 16 0 2.020933 -0.733551 -0.293951 5 7 0 -1.775040 -0.829648 0.341417 6 7 0 1.775032 0.829627 0.341508 7 7 0 -0.829641 1.775025 0.341506 8 7 0 0.829633 -1.775045 0.341422 9 1 0 -1.003982 2.147982 1.264348 10 1 0 2.148007 1.003931 1.264350 11 1 0 -2.148037 -1.004006 1.264239 12 1 0 1.003952 -2.148056 1.264245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.040482 0.000000 3 S 4.299892 3.040482 0.000000 4 S 3.040482 4.299891 3.040482 0.000000 5 N 1.705170 1.705228 3.850005 3.849979 0.000000 6 N 3.850005 3.849979 1.705170 1.705228 3.918699 7 N 3.849979 1.705170 1.705228 3.850004 2.770938 8 N 1.705228 3.850004 3.849979 1.705170 2.770938 9 H 4.458856 2.337317 2.337368 4.458883 3.211325 10 H 4.458885 4.458858 2.337317 2.337368 4.427653 11 H 2.337317 2.337368 4.458885 4.458858 1.010509 12 H 2.337368 4.458883 4.458856 2.337317 3.211325 6 7 8 9 10 6 N 0.000000 7 N 2.770938 0.000000 8 N 2.770938 3.918697 0.000000 9 H 3.211325 1.010509 4.427649 0.000000 10 H 1.010509 3.211326 3.211326 3.353191 0.000000 11 H 4.427653 3.211326 3.211326 3.353190 4.742131 12 H 3.211325 4.427649 1.010509 4.742124 3.353190 11 12 11 H 0.000000 12 H 3.353191 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -2.061483 -0.610346 -0.250325 2 16 0 -0.610340 2.061492 -0.250260 3 16 0 2.061498 0.610350 -0.250189 4 16 0 0.610355 -2.061488 -0.250255 5 7 0 -1.721815 0.935115 0.385114 6 7 0 1.721791 -0.935121 0.385205 7 7 0 0.935106 1.721799 0.385203 8 7 0 -0.935129 -1.721805 0.385118 9 1 0 1.131571 2.083590 1.308044 10 1 0 2.083563 -1.131624 1.308046 11 1 0 -2.083644 1.131603 1.307936 12 1 0 -1.131652 -2.083611 1.307942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1551792 1.1551788 0.6097489 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 765.3697003889 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.17D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.821457 0.000000 0.000000 -0.570271 Ang= -69.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989084 0.000000 0.000000 0.147355 Ang= -16.95 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25091259 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 0.000544365 0.001461837 0.000510728 2 16 0.001461827 -0.000544420 0.000510691 3 16 -0.000544375 -0.001461911 0.000510639 4 16 -0.001461822 0.000544400 0.000510689 5 7 0.000706624 0.000356444 -0.002116634 6 7 -0.000706593 -0.000356280 -0.002116691 7 7 0.000356394 -0.000706542 -0.002116657 8 7 -0.000356345 0.000706664 -0.002116619 9 1 -0.000301504 0.000650718 0.001605974 10 1 0.000650709 0.000301417 0.001605988 11 1 -0.000650752 -0.000301513 0.001605953 12 1 0.000301471 -0.000650814 0.001605941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116691 RMS 0.001100209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758831 RMS 0.000761427 Search for a local minimum. Step number 8 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00307 0.00307 0.00397 Eigenvalues --- 0.01600 0.03684 0.03684 0.07078 0.11301 Eigenvalues --- 0.11586 0.11587 0.11587 0.11587 0.12011 Eigenvalues --- 0.12011 0.12977 0.12977 0.15837 0.15915 Eigenvalues --- 0.15986 0.15986 0.16891 0.22059 0.25000 Eigenvalues --- 0.25233 0.46316 0.47688 0.47688 0.47688 RFO step: Lambda=-8.09890738D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00178. Iteration 1 RMS(Cart)= 0.00312002 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22230 -0.00111 0.00000 -0.00450 -0.00450 3.21780 R2 3.22241 -0.00113 0.00000 -0.00466 -0.00466 3.21775 R3 3.22241 -0.00113 0.00000 -0.00466 -0.00466 3.21775 R4 3.22230 -0.00111 0.00000 -0.00450 -0.00450 3.21780 R5 3.22230 -0.00111 0.00000 -0.00450 -0.00450 3.21780 R6 3.22241 -0.00113 0.00000 -0.00466 -0.00466 3.21775 R7 3.22241 -0.00113 0.00000 -0.00466 -0.00466 3.21775 R8 3.22230 -0.00111 0.00000 -0.00450 -0.00450 3.21780 R9 1.90958 0.00176 0.00000 0.00387 0.00387 1.91345 R10 1.90958 0.00176 0.00000 0.00387 0.00387 1.91345 R11 1.90958 0.00176 0.00000 0.00387 0.00387 1.91345 R12 1.90958 0.00176 0.00000 0.00387 0.00387 1.91345 A1 1.89685 0.00045 0.00000 0.00117 0.00116 1.89801 A2 1.89685 0.00045 0.00000 0.00117 0.00116 1.89801 A3 1.89685 0.00045 0.00000 0.00117 0.00116 1.89801 A4 1.89685 0.00045 0.00000 0.00117 0.00116 1.89801 A5 2.20144 -0.00062 -0.00001 -0.00280 -0.00281 2.19863 A6 2.03222 0.00030 0.00000 0.00160 0.00160 2.03382 A7 2.03222 0.00031 0.00000 0.00162 0.00162 2.03383 A8 2.20144 -0.00062 -0.00001 -0.00280 -0.00281 2.19863 A9 2.03222 0.00030 0.00000 0.00160 0.00160 2.03382 A10 2.03222 0.00031 0.00000 0.00162 0.00162 2.03383 A11 2.20144 -0.00062 -0.00001 -0.00280 -0.00281 2.19863 A12 2.03222 0.00030 0.00000 0.00160 0.00160 2.03382 A13 2.03222 0.00031 0.00000 0.00162 0.00162 2.03383 A14 2.20144 -0.00062 -0.00001 -0.00280 -0.00281 2.19863 A15 2.03222 0.00031 0.00000 0.00162 0.00162 2.03383 A16 2.03222 0.00030 0.00000 0.00160 0.00160 2.03382 D1 1.50537 0.00001 0.00001 0.00096 0.00097 1.50634 D2 -1.42925 0.00003 0.00007 -0.00174 -0.00168 -1.43093 D3 -1.50539 -0.00001 -0.00001 -0.00092 -0.00093 -1.50632 D4 1.42924 -0.00002 -0.00007 0.00178 0.00171 1.43095 D5 -1.50539 -0.00001 -0.00001 -0.00093 -0.00094 -1.50633 D6 1.42924 -0.00002 -0.00007 0.00176 0.00170 1.43094 D7 1.50538 0.00001 0.00001 0.00093 0.00094 1.50632 D8 -1.42925 0.00003 0.00007 -0.00177 -0.00170 -1.43095 D9 1.50537 0.00001 0.00001 0.00096 0.00097 1.50634 D10 -1.42925 0.00003 0.00007 -0.00174 -0.00168 -1.43093 D11 -1.50539 -0.00001 -0.00001 -0.00092 -0.00093 -1.50632 D12 1.42924 -0.00002 -0.00007 0.00178 0.00171 1.43095 D13 -1.50539 -0.00001 -0.00001 -0.00093 -0.00094 -1.50633 D14 1.42924 -0.00002 -0.00007 0.00176 0.00170 1.43094 D15 1.50538 0.00001 0.00001 0.00093 0.00094 1.50632 D16 -1.42925 0.00003 0.00007 -0.00177 -0.00170 -1.43095 Item Value Threshold Converged? Maximum Force 0.001759 0.000015 NO RMS Force 0.000761 0.000010 NO Maximum Displacement 0.008139 0.000060 NO RMS Displacement 0.003121 0.000040 NO Predicted change in Energy=-4.050583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731959 -2.016615 -0.294400 2 16 0 -2.016623 0.731972 -0.294331 3 16 0 0.731966 2.016632 -0.294265 4 16 0 2.016630 -0.731955 -0.294326 5 7 0 -1.773258 -0.828795 0.341419 6 7 0 1.773250 0.828775 0.341510 7 7 0 -0.828794 1.773254 0.341499 8 7 0 0.828786 -1.773274 0.341415 9 1 0 -1.004897 2.149977 1.264719 10 1 0 2.149972 1.004836 1.264738 11 1 0 -2.150003 -1.004910 1.264628 12 1 0 1.004867 -2.150053 1.264616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033990 0.000000 3 S 4.290705 3.033989 0.000000 4 S 3.033990 4.290713 3.033989 0.000000 5 N 1.702788 1.702762 3.844046 3.844061 0.000000 6 N 3.844046 3.844061 1.702788 1.702762 3.914748 7 N 3.844067 1.702788 1.702762 3.844058 2.768153 8 N 1.702762 3.844058 3.844067 1.702788 2.768153 9 H 4.457111 2.337726 2.337713 4.457105 3.211844 10 H 4.457084 4.457091 2.337726 2.337713 4.427917 11 H 2.337726 2.337713 4.457085 4.457092 1.012555 12 H 2.337713 4.457105 4.457112 2.337726 3.211852 6 7 8 9 10 6 N 0.000000 7 N 2.768153 0.000000 8 N 2.768153 3.914771 0.000000 9 H 3.211851 1.012555 4.427955 0.000000 10 H 1.012555 3.211834 3.211846 3.356270 0.000000 11 H 4.427918 3.211847 3.211835 3.356275 4.746458 12 H 3.211845 4.427956 1.012555 4.746516 3.356276 11 12 11 H 0.000000 12 H 3.356271 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -1.085140 1.850669 -0.250468 2 16 0 1.850683 1.085138 -0.250398 3 16 0 1.085147 -1.850683 -0.250332 4 16 0 -1.850676 -1.085152 -0.250393 5 7 0 0.493891 1.894048 0.385352 6 7 0 -0.493903 -1.894027 0.385443 7 7 0 1.894043 -0.493889 0.385432 8 7 0 -1.894055 0.493910 0.385348 9 1 0 2.296446 -0.598793 1.308651 10 1 0 -0.598838 -2.296402 1.308671 11 1 0 0.598799 2.296476 1.308560 12 1 0 -2.296486 0.598866 1.308549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1589715 1.1589665 0.6118989 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.4920712380 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.787432 0.000000 0.000000 0.616402 Ang= -76.11 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25095333 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000021506 -0.000057945 -0.000194522 2 16 -0.000057763 0.000021591 -0.000194643 3 16 0.000021526 0.000057999 -0.000194523 4 16 0.000057747 -0.000021606 -0.000194638 5 7 -0.000121338 -0.000061357 0.000159099 6 7 0.000121357 0.000061309 0.000159123 7 7 -0.000061330 0.000121220 0.000158774 8 7 0.000061293 -0.000121238 0.000158748 9 1 -0.000013450 0.000027889 0.000035689 10 1 0.000028225 0.000013630 0.000035598 11 1 -0.000028202 -0.000013626 0.000035601 12 1 0.000013440 -0.000027867 0.000035694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194643 RMS 0.000098684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172250 RMS 0.000088861 Search for a local minimum. Step number 9 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -4.07D-05 DEPred=-4.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 7.1352D-01 5.3295D-02 Trust test= 1.01D+00 RLast= 1.78D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00306 0.00306 0.00393 Eigenvalues --- 0.01589 0.03693 0.03693 0.07186 0.11299 Eigenvalues --- 0.11586 0.11587 0.11587 0.11587 0.12006 Eigenvalues --- 0.12006 0.12982 0.12982 0.15840 0.15916 Eigenvalues --- 0.15986 0.15986 0.16649 0.22057 0.25000 Eigenvalues --- 0.27554 0.44748 0.47688 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.82874531D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96419 0.03581 Iteration 1 RMS(Cart)= 0.00095601 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21780 0.00017 0.00016 0.00056 0.00072 3.21852 R2 3.21775 0.00017 0.00017 0.00057 0.00073 3.21849 R3 3.21775 0.00017 0.00017 0.00057 0.00073 3.21849 R4 3.21780 0.00017 0.00016 0.00056 0.00072 3.21852 R5 3.21780 0.00017 0.00016 0.00056 0.00072 3.21852 R6 3.21775 0.00017 0.00017 0.00057 0.00073 3.21849 R7 3.21775 0.00017 0.00017 0.00057 0.00073 3.21849 R8 3.21780 0.00017 0.00016 0.00056 0.00072 3.21852 R9 1.91345 0.00005 -0.00014 0.00030 0.00016 1.91361 R10 1.91345 0.00005 -0.00014 0.00030 0.00016 1.91361 R11 1.91345 0.00005 -0.00014 0.00030 0.00016 1.91361 R12 1.91345 0.00005 -0.00014 0.00030 0.00016 1.91361 A1 1.89801 0.00008 -0.00004 0.00043 0.00039 1.89839 A2 1.89801 0.00008 -0.00004 0.00043 0.00039 1.89840 A3 1.89801 0.00008 -0.00004 0.00043 0.00039 1.89839 A4 1.89801 0.00008 -0.00004 0.00043 0.00039 1.89840 A5 2.19863 -0.00012 0.00010 -0.00104 -0.00094 2.19768 A6 2.03382 0.00006 -0.00006 0.00056 0.00050 2.03432 A7 2.03383 0.00006 -0.00006 0.00055 0.00049 2.03433 A8 2.19863 -0.00012 0.00010 -0.00104 -0.00094 2.19768 A9 2.03382 0.00006 -0.00006 0.00056 0.00050 2.03432 A10 2.03383 0.00006 -0.00006 0.00055 0.00049 2.03433 A11 2.19863 -0.00012 0.00010 -0.00104 -0.00094 2.19769 A12 2.03382 0.00006 -0.00006 0.00056 0.00050 2.03432 A13 2.03383 0.00006 -0.00006 0.00055 0.00049 2.03433 A14 2.19863 -0.00012 0.00010 -0.00104 -0.00094 2.19769 A15 2.03383 0.00006 -0.00006 0.00055 0.00049 2.03433 A16 2.03382 0.00006 -0.00006 0.00056 0.00050 2.03432 D1 1.50634 0.00001 -0.00003 0.00026 0.00023 1.50657 D2 -1.43093 -0.00001 0.00006 -0.00023 -0.00017 -1.43110 D3 -1.50632 -0.00001 0.00003 -0.00040 -0.00036 -1.50668 D4 1.43095 0.00001 -0.00006 0.00010 0.00004 1.43099 D5 -1.50633 -0.00001 0.00003 -0.00031 -0.00028 -1.50661 D6 1.43094 0.00001 -0.00006 0.00019 0.00012 1.43106 D7 1.50632 0.00001 -0.00003 0.00044 0.00041 1.50673 D8 -1.43095 -0.00001 0.00006 -0.00006 0.00000 -1.43095 D9 1.50634 0.00001 -0.00003 0.00026 0.00023 1.50657 D10 -1.43093 -0.00001 0.00006 -0.00024 -0.00018 -1.43111 D11 -1.50632 -0.00001 0.00003 -0.00040 -0.00036 -1.50668 D12 1.43095 0.00001 -0.00006 0.00011 0.00005 1.43100 D13 -1.50633 -0.00001 0.00003 -0.00031 -0.00028 -1.50661 D14 1.43094 0.00001 -0.00006 0.00019 0.00013 1.43107 D15 1.50632 0.00001 -0.00003 0.00044 0.00041 1.50673 D16 -1.43095 -0.00001 0.00006 -0.00005 0.00001 -1.43095 Item Value Threshold Converged? Maximum Force 0.000172 0.000015 NO RMS Force 0.000089 0.000010 NO Maximum Displacement 0.002716 0.000060 NO RMS Displacement 0.000956 0.000040 NO Predicted change in Energy=-9.188350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731956 -2.016604 -0.294679 2 16 0 -2.016577 0.731956 -0.294653 3 16 0 0.731963 2.016621 -0.294541 4 16 0 2.016584 -0.731939 -0.294648 5 7 0 -1.773948 -0.829122 0.341657 6 7 0 1.773939 0.829100 0.341749 7 7 0 -0.829078 1.773854 0.341805 8 7 0 0.829069 -1.773876 0.341719 9 1 0 -1.005479 2.151183 1.264811 10 1 0 2.151409 1.005486 1.264701 11 1 0 -2.151435 -1.005561 1.264591 12 1 0 1.005445 -2.151255 1.264710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033946 0.000000 3 S 4.290683 3.033948 0.000000 4 S 3.033947 4.290615 3.033947 0.000000 5 N 1.703169 1.703151 3.844813 3.844796 0.000000 6 N 3.844813 3.844797 1.703169 1.703151 3.916274 7 N 3.844752 1.703169 1.703151 3.844719 2.769163 8 N 1.703151 3.844719 3.844752 1.703169 2.769162 9 H 4.458394 2.338473 2.338459 4.458382 3.213250 10 H 4.458530 4.458532 2.338473 2.338460 4.430148 11 H 2.338473 2.338459 4.458527 4.458529 1.012638 12 H 2.338459 4.458378 4.458390 2.338473 3.213267 6 7 8 9 10 6 N 0.000000 7 N 2.769162 0.000000 8 N 2.769163 3.916100 0.000000 9 H 3.213271 1.012637 4.429870 0.000000 10 H 1.012638 3.213321 3.213305 3.358357 0.000000 11 H 4.430145 3.213302 3.213317 3.358310 4.749608 12 H 3.213247 4.429866 1.012637 4.749188 3.358310 11 12 11 H 0.000000 12 H 3.358349 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -1.882921 -1.028136 -0.250627 2 16 0 -1.028117 1.882901 -0.250601 3 16 0 1.882935 1.028144 -0.250489 4 16 0 1.028131 -1.882894 -0.250596 5 7 0 -1.878823 0.551687 0.385710 6 7 0 1.878801 -0.551699 0.385802 7 7 0 0.551658 1.878723 0.385857 8 7 0 -0.551680 -1.878734 0.385772 9 1 0 0.668974 2.278387 1.308863 10 1 0 2.278561 -0.669119 1.308753 11 1 0 -2.278631 0.669079 1.308644 12 1 0 -0.669048 -2.278420 1.308762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1586860 1.1586465 0.6117746 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3698850065 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.717818 0.000000 0.000000 -0.696231 Ang= 88.25 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25095134 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000009690 0.000005437 0.000029995 2 16 0.000003831 -0.000009811 0.000030988 3 16 -0.000009738 -0.000005544 0.000029936 4 16 -0.000003772 0.000009934 0.000030985 5 7 0.000016595 0.000010333 -0.000004243 6 7 -0.000016648 -0.000010226 -0.000004279 7 7 0.000010288 -0.000015725 -0.000002050 8 7 -0.000010198 0.000015763 -0.000002001 9 1 0.000006928 -0.000017176 -0.000027679 10 1 -0.000019491 -0.000008259 -0.000026965 11 1 0.000019400 0.000008209 -0.000026985 12 1 -0.000006885 0.000017065 -0.000027702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030988 RMS 0.000016886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036231 RMS 0.000021235 Search for a local minimum. Step number 10 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 DE= 1.99D-06 DEPred=-9.19D-07 R=-2.17D+00 Trust test=-2.17D+00 RLast= 3.38D-03 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00306 0.00306 0.00393 Eigenvalues --- 0.01594 0.03697 0.03697 0.07168 0.11296 Eigenvalues --- 0.11586 0.11587 0.11587 0.11587 0.12003 Eigenvalues --- 0.12004 0.12981 0.12982 0.15838 0.15916 Eigenvalues --- 0.15986 0.15986 0.19102 0.22058 0.25000 Eigenvalues --- 0.28949 0.45109 0.47688 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.91118082D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81259 0.18129 0.00613 Iteration 1 RMS(Cart)= 0.00058781 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21852 -0.00003 -0.00011 0.00003 -0.00008 3.21844 R2 3.21849 -0.00004 -0.00011 -0.00002 -0.00013 3.21836 R3 3.21849 -0.00004 -0.00011 -0.00002 -0.00013 3.21836 R4 3.21852 -0.00003 -0.00011 0.00002 -0.00009 3.21844 R5 3.21852 -0.00003 -0.00011 0.00003 -0.00008 3.21844 R6 3.21849 -0.00004 -0.00011 -0.00002 -0.00013 3.21836 R7 3.21849 -0.00004 -0.00011 -0.00002 -0.00013 3.21836 R8 3.21852 -0.00003 -0.00011 0.00002 -0.00009 3.21844 R9 1.91361 -0.00003 -0.00005 -0.00002 -0.00007 1.91354 R10 1.91361 -0.00003 -0.00005 -0.00002 -0.00007 1.91354 R11 1.91361 -0.00003 -0.00005 -0.00002 -0.00007 1.91354 R12 1.91361 -0.00003 -0.00005 -0.00002 -0.00007 1.91354 A1 1.89839 -0.00002 -0.00008 -0.00001 -0.00009 1.89830 A2 1.89840 -0.00002 -0.00008 -0.00002 -0.00010 1.89830 A3 1.89839 -0.00002 -0.00008 -0.00001 -0.00009 1.89830 A4 1.89840 -0.00002 -0.00008 -0.00002 -0.00010 1.89830 A5 2.19768 0.00003 0.00019 -0.00003 0.00016 2.19784 A6 2.03432 -0.00001 -0.00010 0.00002 -0.00008 2.03424 A7 2.03433 -0.00002 -0.00010 0.00000 -0.00010 2.03423 A8 2.19768 0.00003 0.00019 -0.00003 0.00016 2.19784 A9 2.03432 -0.00001 -0.00010 0.00002 -0.00008 2.03424 A10 2.03433 -0.00002 -0.00010 0.00000 -0.00010 2.03423 A11 2.19769 0.00003 0.00019 -0.00004 0.00015 2.19784 A12 2.03432 -0.00001 -0.00010 0.00002 -0.00008 2.03424 A13 2.03433 -0.00001 -0.00010 0.00001 -0.00010 2.03423 A14 2.19769 0.00003 0.00019 -0.00004 0.00015 2.19784 A15 2.03433 -0.00001 -0.00010 0.00001 -0.00009 2.03423 A16 2.03432 -0.00001 -0.00010 0.00002 -0.00008 2.03424 D1 1.50657 0.00000 -0.00005 0.00061 0.00057 1.50714 D2 -1.43110 0.00001 0.00004 0.00067 0.00071 -1.43040 D3 -1.50668 0.00000 0.00007 0.00020 0.00027 -1.50641 D4 1.43099 0.00000 -0.00002 0.00013 0.00011 1.43110 D5 -1.50661 0.00000 0.00006 -0.00028 -0.00022 -1.50683 D6 1.43106 0.00000 -0.00003 -0.00033 -0.00036 1.43070 D7 1.50673 0.00000 -0.00008 -0.00052 -0.00060 1.50613 D8 -1.43095 0.00000 0.00001 -0.00042 -0.00041 -1.43136 D9 1.50657 0.00000 -0.00005 0.00062 0.00057 1.50714 D10 -1.43111 0.00001 0.00004 0.00069 0.00073 -1.43038 D11 -1.50668 0.00000 0.00007 0.00019 0.00027 -1.50641 D12 1.43100 0.00000 -0.00002 0.00010 0.00008 1.43108 D13 -1.50661 0.00000 0.00006 -0.00028 -0.00022 -1.50683 D14 1.43107 0.00000 -0.00003 -0.00035 -0.00039 1.43068 D15 1.50673 0.00000 -0.00008 -0.00052 -0.00060 1.50612 D16 -1.43095 0.00000 0.00001 -0.00045 -0.00044 -1.43138 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.002011 0.000060 NO RMS Displacement 0.000588 0.000040 NO Predicted change in Energy=-4.371336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731898 -2.016492 -0.294809 2 16 0 -2.016722 0.732000 -0.294464 3 16 0 0.731905 2.016510 -0.294680 4 16 0 2.016729 -0.731980 -0.294458 5 7 0 -1.773551 -0.828930 0.341818 6 7 0 1.773543 0.828913 0.341906 7 7 0 -0.829151 1.774015 0.341547 8 7 0 0.829144 -1.774032 0.341465 9 1 0 -1.005504 2.151560 1.264433 10 1 0 2.150344 1.005117 1.265125 11 1 0 -2.150388 -1.005191 1.265011 12 1 0 1.005484 -2.151644 1.264327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033970 0.000000 3 S 4.290434 3.033960 0.000000 4 S 3.033962 4.290916 3.033969 0.000000 5 N 1.703126 1.703081 3.844342 3.844538 0.000000 6 N 3.844343 3.844537 1.703126 1.703081 3.915395 7 N 3.844782 1.703123 1.703081 3.844938 2.768973 8 N 1.703081 3.844939 3.844781 1.703123 2.768979 9 H 4.458559 2.338348 2.338304 4.458569 3.213165 10 H 4.457671 4.457729 2.338349 2.338302 4.428677 11 H 2.338350 2.338303 4.457682 4.457741 1.012601 12 H 2.338305 4.458583 4.458571 2.338349 3.213042 6 7 8 9 10 6 N 0.000000 7 N 2.768977 0.000000 8 N 2.768973 3.916450 0.000000 9 H 3.213029 1.012601 4.430359 0.000000 10 H 1.012601 3.212724 3.212847 3.357635 0.000000 11 H 4.428690 3.212855 3.212735 3.357951 4.747382 12 H 3.213176 4.430374 1.012601 4.749909 3.357952 11 12 11 H 0.000000 12 H 3.357660 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.959752 -1.918541 -0.250762 2 16 0 -1.918770 -0.959850 -0.250416 3 16 0 -0.959758 1.918554 -0.250633 4 16 0 1.918763 0.959865 -0.250411 5 7 0 -0.618729 -1.857361 0.385865 6 7 0 0.618737 1.857339 0.385953 7 7 0 -1.857846 0.618886 0.385594 8 7 0 1.857857 -0.618907 0.385512 9 1 0 -2.253159 0.750675 1.308481 10 1 0 0.750123 2.252010 1.309172 11 1 0 -0.750097 -2.252097 1.309059 12 1 0 2.253209 -0.750752 1.308375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1588424 1.1585865 0.6117961 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3898567643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719701 0.000001 0.000000 -0.694284 Ang= 87.94 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25094894 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000003733 -0.000006031 0.000001594 2 16 0.000005213 0.000003436 -0.000005475 3 16 0.000003877 0.000006345 0.000001876 4 16 -0.000005392 -0.000003865 -0.000005491 5 7 0.000002058 0.000000102 0.000009120 6 7 -0.000001909 -0.000000437 0.000009227 7 7 0.000000050 -0.000007466 -0.000003960 8 7 -0.000000339 0.000007328 -0.000004081 9 1 0.000002124 -0.000007271 0.000001419 10 1 0.000006479 0.000006085 -0.000002903 11 1 -0.000006163 -0.000005890 -0.000002829 12 1 -0.000002264 0.000007664 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009227 RMS 0.000004907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012613 RMS 0.000005808 Search for a local minimum. Step number 11 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 DE= 2.40D-06 DEPred=-4.37D-08 R=-5.49D+01 Trust test=-5.49D+01 RLast= 1.91D-03 DXMaxT set to 1.06D-01 ITU= -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00306 0.00306 0.00393 0.00732 Eigenvalues --- 0.01674 0.03696 0.03698 0.07190 0.11358 Eigenvalues --- 0.11581 0.11586 0.11587 0.11587 0.12001 Eigenvalues --- 0.12007 0.12981 0.12982 0.14161 0.15887 Eigenvalues --- 0.15927 0.15986 0.15986 0.22398 0.25039 Eigenvalues --- 0.27241 0.43301 0.47688 0.47688 0.47699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.18759054D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.12154 0.70266 0.17002 0.00578 Iteration 1 RMS(Cart)= 0.00049985 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21844 -0.00001 -0.00003 0.00002 -0.00001 3.21843 R2 3.21836 0.00000 0.00001 -0.00002 -0.00001 3.21835 R3 3.21836 0.00000 0.00001 -0.00002 -0.00001 3.21835 R4 3.21844 0.00000 -0.00002 0.00002 -0.00001 3.21843 R5 3.21844 -0.00001 -0.00003 0.00002 -0.00001 3.21843 R6 3.21836 0.00000 0.00001 -0.00002 -0.00001 3.21835 R7 3.21836 0.00000 0.00001 -0.00002 -0.00001 3.21835 R8 3.21844 0.00000 -0.00002 0.00002 -0.00001 3.21843 R9 1.91354 0.00000 0.00001 -0.00002 -0.00001 1.91353 R10 1.91354 0.00000 0.00001 -0.00002 -0.00001 1.91353 R11 1.91354 0.00000 0.00001 -0.00002 -0.00001 1.91353 R12 1.91354 0.00000 0.00001 -0.00002 -0.00001 1.91353 A1 1.89830 -0.00001 0.00001 -0.00002 -0.00001 1.89829 A2 1.89830 0.00000 0.00001 -0.00002 -0.00001 1.89829 A3 1.89830 -0.00001 0.00001 -0.00002 -0.00001 1.89829 A4 1.89830 0.00000 0.00001 -0.00002 -0.00001 1.89829 A5 2.19784 -0.00001 0.00004 -0.00003 0.00001 2.19785 A6 2.03424 0.00000 -0.00002 0.00002 -0.00001 2.03423 A7 2.03423 0.00000 -0.00001 0.00001 0.00000 2.03422 A8 2.19784 -0.00001 0.00004 -0.00003 0.00001 2.19785 A9 2.03424 0.00000 -0.00002 0.00002 -0.00001 2.03423 A10 2.03423 0.00001 -0.00001 0.00000 0.00000 2.03422 A11 2.19784 0.00001 0.00005 -0.00003 0.00002 2.19785 A12 2.03424 0.00000 -0.00002 0.00002 -0.00001 2.03423 A13 2.03423 0.00000 -0.00001 0.00000 -0.00001 2.03422 A14 2.19784 0.00001 0.00005 -0.00003 0.00002 2.19785 A15 2.03423 0.00000 -0.00001 0.00001 -0.00001 2.03422 A16 2.03424 -0.00001 -0.00003 0.00002 -0.00001 2.03423 D1 1.50714 -0.00001 -0.00054 -0.00002 -0.00056 1.50658 D2 -1.43040 -0.00001 -0.00058 0.00004 -0.00054 -1.43093 D3 -1.50641 -0.00001 -0.00017 -0.00003 -0.00020 -1.50661 D4 1.43110 0.00000 -0.00011 -0.00008 -0.00020 1.43090 D5 -1.50683 0.00000 0.00025 -0.00006 0.00019 -1.50664 D6 1.43070 0.00000 0.00029 -0.00012 0.00017 1.43087 D7 1.50613 0.00001 0.00045 0.00011 0.00057 1.50669 D8 -1.43136 0.00001 0.00037 0.00018 0.00055 -1.43081 D9 1.50714 -0.00001 -0.00055 -0.00002 -0.00056 1.50658 D10 -1.43038 -0.00001 -0.00060 0.00005 -0.00055 -1.43093 D11 -1.50641 -0.00001 -0.00017 -0.00003 -0.00020 -1.50661 D12 1.43108 0.00000 -0.00009 -0.00009 -0.00018 1.43089 D13 -1.50683 0.00000 0.00025 -0.00006 0.00019 -1.50664 D14 1.43068 0.00000 0.00031 -0.00012 0.00018 1.43087 D15 1.50612 0.00001 0.00045 0.00011 0.00057 1.50669 D16 -1.43138 0.00001 0.00039 0.00017 0.00056 -1.43082 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.001313 0.000060 NO RMS Displacement 0.000500 0.000040 NO Predicted change in Energy=-3.728812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731953 -2.016631 -0.294634 2 16 0 -2.016583 0.731945 -0.294637 3 16 0 0.731960 2.016649 -0.294501 4 16 0 2.016590 -0.731927 -0.294632 5 7 0 -1.773792 -0.829045 0.341625 6 7 0 1.773784 0.829026 0.341715 7 7 0 -0.829025 1.773748 0.341734 8 7 0 0.829017 -1.773767 0.341651 9 1 0 -1.005332 2.150871 1.264799 10 1 0 2.150985 1.005268 1.264760 11 1 0 -2.151020 -1.005343 1.264648 12 1 0 1.005305 -2.150949 1.264695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033966 0.000000 3 S 4.290733 3.033966 0.000000 4 S 3.033967 4.290619 3.033965 0.000000 5 N 1.703119 1.703076 3.844662 3.844639 0.000000 6 N 3.844662 3.844639 1.703119 1.703076 3.915928 7 N 3.844654 1.703120 1.703076 3.844593 2.768956 8 N 1.703076 3.844593 3.844654 1.703120 2.768955 9 H 4.458099 2.338337 2.338292 4.458067 3.212893 10 H 4.458129 4.458144 2.338336 2.338293 4.429532 11 H 2.338337 2.338293 4.458133 4.458148 1.012598 12 H 2.338293 4.458072 4.458103 2.338337 3.212922 6 7 8 9 10 6 N 0.000000 7 N 2.768955 0.000000 8 N 2.768956 3.915861 0.000000 9 H 3.212917 1.012598 4.429427 0.000000 10 H 1.012598 3.212942 3.212906 3.357788 0.000000 11 H 4.429537 3.212909 3.212946 3.357721 4.748663 12 H 3.212897 4.429433 1.012598 4.748507 3.357721 11 12 11 H 0.000000 12 H 3.357797 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 2.113449 0.368642 -0.250588 2 16 0 0.368626 -2.113402 -0.250590 3 16 0 -2.113464 -0.368644 -0.250454 4 16 0 -0.368642 2.113399 -0.250585 5 7 0 1.601795 -1.126015 0.385672 6 7 0 -1.601772 1.126018 0.385762 7 7 0 -1.125986 -1.601754 0.385781 8 7 0 1.126010 1.601757 0.385698 9 1 0 -1.365364 -1.942348 1.308845 10 1 0 -1.942348 1.365496 1.308807 11 1 0 1.942433 -1.365489 1.308695 12 1 0 1.365448 1.942364 1.308742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587407 1.1586984 0.6117986 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3918065610 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.802204 0.000000 0.000000 -0.597051 Ang= -73.32 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25095587 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000010816 0.000008340 -0.000007669 2 16 0.000005791 0.000011538 -0.000005895 3 16 0.000010874 -0.000008217 -0.000007578 4 16 -0.000005866 -0.000011701 -0.000005901 5 7 0.000001768 -0.000032228 0.000004724 6 7 -0.000001708 0.000032105 0.000004767 7 7 -0.000031839 -0.000001254 0.000005508 8 7 0.000031734 0.000001202 0.000005462 9 1 -0.000002952 -0.000000975 0.000001492 10 1 -0.000001704 0.000002218 0.000001770 11 1 0.000001817 -0.000002148 0.000001797 12 1 0.000002901 0.000001121 0.000001523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032228 RMS 0.000011956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017790 RMS 0.000006834 Search for a local minimum. Step number 12 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 DE= -6.93D-06 DEPred=-3.73D-08 R= 1.86D+02 TightC=F SS= 1.41D+00 RLast= 1.66D-03 DXNew= 1.7838D-01 4.9929D-03 Trust test= 1.86D+02 RLast= 1.66D-03 DXMaxT set to 1.06D-01 ITU= 1 -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00231 0.00306 0.00306 0.00393 0.01272 Eigenvalues --- 0.02001 0.03697 0.03697 0.06878 0.11090 Eigenvalues --- 0.11586 0.11587 0.11587 0.11664 0.12003 Eigenvalues --- 0.12004 0.12982 0.12982 0.15779 0.15920 Eigenvalues --- 0.15986 0.15986 0.22214 0.23845 0.25274 Eigenvalues --- 0.32553 0.41827 0.47688 0.47688 0.47702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.19283580D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.30044 0.10463 0.48731 0.10382 0.00379 Iteration 1 RMS(Cart)= 0.00006419 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21843 0.00000 0.00000 -0.00002 -0.00002 3.21841 R2 3.21835 0.00002 0.00002 0.00001 0.00004 3.21839 R3 3.21835 0.00002 0.00002 0.00001 0.00004 3.21838 R4 3.21843 -0.00001 0.00000 -0.00002 -0.00002 3.21841 R5 3.21843 0.00000 0.00000 -0.00002 -0.00002 3.21841 R6 3.21835 0.00002 0.00002 0.00002 0.00004 3.21839 R7 3.21835 0.00002 0.00002 0.00001 0.00004 3.21839 R8 3.21843 -0.00001 0.00000 -0.00002 -0.00002 3.21841 R9 1.91353 0.00000 0.00001 -0.00001 0.00000 1.91353 R10 1.91353 0.00000 0.00001 -0.00001 0.00000 1.91353 R11 1.91353 0.00000 0.00001 -0.00001 0.00000 1.91353 R12 1.91353 0.00000 0.00001 -0.00001 0.00000 1.91353 A1 1.89829 0.00001 0.00002 -0.00001 0.00001 1.89830 A2 1.89829 0.00001 0.00002 -0.00001 0.00001 1.89830 A3 1.89829 0.00001 0.00002 -0.00001 0.00001 1.89830 A4 1.89829 0.00001 0.00002 -0.00001 0.00001 1.89830 A5 2.19785 -0.00001 0.00001 -0.00003 -0.00001 2.19784 A6 2.03423 0.00001 -0.00001 0.00002 0.00001 2.03424 A7 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 A8 2.19785 -0.00001 0.00001 -0.00002 -0.00001 2.19784 A9 2.03423 0.00001 -0.00001 0.00002 0.00001 2.03424 A10 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 A11 2.19785 -0.00001 0.00001 -0.00002 -0.00001 2.19784 A12 2.03423 0.00001 -0.00001 0.00002 0.00001 2.03424 A13 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 A14 2.19785 -0.00001 0.00001 -0.00002 -0.00001 2.19784 A15 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 A16 2.03423 0.00001 -0.00001 0.00002 0.00001 2.03424 D1 1.50658 0.00000 0.00003 0.00002 0.00004 1.50662 D2 -1.43093 0.00000 -0.00002 0.00010 0.00008 -1.43085 D3 -1.50661 0.00000 0.00002 -0.00011 -0.00009 -1.50670 D4 1.43090 0.00000 0.00006 -0.00019 -0.00013 1.43077 D5 -1.50664 0.00000 0.00003 0.00006 0.00009 -1.50655 D6 1.43087 0.00000 0.00008 -0.00002 0.00005 1.43093 D7 1.50669 0.00000 -0.00008 0.00003 -0.00005 1.50664 D8 -1.43081 0.00000 -0.00013 0.00010 -0.00003 -1.43084 D9 1.50658 0.00000 0.00003 0.00001 0.00004 1.50662 D10 -1.43093 0.00000 -0.00003 0.00009 0.00006 -1.43086 D11 -1.50661 0.00000 0.00002 -0.00011 -0.00009 -1.50670 D12 1.43089 0.00000 0.00007 -0.00018 -0.00011 1.43078 D13 -1.50664 0.00000 0.00003 0.00006 0.00009 -1.50655 D14 1.43087 0.00000 0.00008 -0.00002 0.00007 1.43093 D15 1.50669 0.00000 -0.00008 0.00003 -0.00005 1.50664 D16 -1.43082 0.00000 -0.00013 0.00011 -0.00001 -1.43084 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000138 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-3.774399D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731944 -2.016573 -0.294707 2 16 0 -2.016630 0.731973 -0.294576 3 16 0 0.731950 2.016590 -0.294569 4 16 0 2.016637 -0.731957 -0.294571 5 7 0 -1.773816 -0.829065 0.341613 6 7 0 1.773807 0.829044 0.341705 7 7 0 -0.829032 1.773742 0.341746 8 7 0 0.829023 -1.773763 0.341660 9 1 0 -1.005278 2.150860 1.264823 10 1 0 2.151003 1.005333 1.264743 11 1 0 -2.151028 -1.005408 1.264634 12 1 0 1.005243 -2.150931 1.264722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033962 0.000000 3 S 4.290617 3.033964 0.000000 4 S 3.033963 4.290726 3.033962 0.000000 5 N 1.703108 1.703096 3.844652 3.844696 0.000000 6 N 3.844651 3.844697 1.703108 1.703096 3.915987 7 N 3.844605 1.703108 1.703097 3.844640 2.768975 8 N 1.703096 3.844639 3.844605 1.703108 2.768975 9 H 4.458066 2.338333 2.338310 4.458061 3.212931 10 H 4.458159 4.458180 2.338333 2.338310 4.429604 11 H 2.338333 2.338309 4.458155 4.458175 1.012597 12 H 2.338309 4.458056 4.458061 2.338332 3.212885 6 7 8 9 10 6 N 0.000000 7 N 2.768976 0.000000 8 N 2.768975 3.915857 0.000000 9 H 3.212890 1.012597 4.429397 0.000000 10 H 1.012597 3.212940 3.212957 3.357728 0.000000 11 H 4.429599 3.212953 3.212936 3.357793 4.748742 12 H 3.212927 4.429391 1.012597 4.748432 3.357792 11 12 11 H 0.000000 12 H 3.357719 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.662475 2.040451 -0.250657 2 16 0 2.040508 -0.662501 -0.250526 3 16 0 -0.662481 -2.040466 -0.250519 4 16 0 -2.040513 0.662487 -0.250521 5 7 0 1.744392 0.889309 0.385663 6 7 0 -1.744384 -0.889285 0.385755 7 7 0 0.889273 -1.744318 0.385795 8 7 0 -0.889264 1.744342 0.385710 9 1 0 1.078326 -2.115182 1.308873 10 1 0 -2.115323 -1.078385 1.308793 11 1 0 2.115346 1.078462 1.308683 12 1 0 -1.078293 2.115255 1.308772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587390 1.1586937 0.6117973 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3905494346 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.856633 0.000000 0.000000 -0.515925 Ang= 62.12 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25094901 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 -0.000007678 -0.000005037 -0.000000255 2 16 -0.000002774 0.000006473 -0.000001970 3 16 0.000007626 0.000004931 -0.000000375 4 16 0.000002838 -0.000006318 -0.000001963 5 7 0.000005569 -0.000005201 -0.000001554 6 7 -0.000005625 0.000005327 -0.000001587 7 7 -0.000005975 -0.000005279 0.000000017 8 7 0.000006084 0.000005337 0.000000060 9 1 -0.000002897 0.000001840 0.000001659 10 1 -0.000000056 0.000002377 0.000002187 11 1 -0.000000064 -0.000002454 0.000002158 12 1 0.000002952 -0.000001995 0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007678 RMS 0.000003998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008131 RMS 0.000002794 Search for a local minimum. Step number 13 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 DE= 6.86D-06 DEPred=-3.77D-09 R=-1.82D+03 Trust test=-1.82D+03 RLast= 3.16D-04 DXMaxT set to 5.30D-02 ITU= -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00305 0.00306 0.00393 0.00422 0.01834 Eigenvalues --- 0.01997 0.03697 0.03698 0.07562 0.08842 Eigenvalues --- 0.11587 0.11587 0.11604 0.11656 0.12004 Eigenvalues --- 0.12004 0.12982 0.12982 0.15910 0.15986 Eigenvalues --- 0.15986 0.16017 0.22610 0.24989 0.29830 Eigenvalues --- 0.36570 0.44270 0.47688 0.47688 0.47706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.39039 0.08555 0.09117 0.35931 0.07358 Iteration 1 RMS(Cart)= 0.00015601 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21841 0.00000 0.00000 -0.00003 -0.00003 3.21838 R2 3.21839 0.00001 -0.00002 0.00005 0.00004 3.21842 R3 3.21838 0.00001 -0.00001 0.00006 0.00004 3.21843 R4 3.21841 0.00000 0.00000 -0.00003 -0.00003 3.21838 R5 3.21841 0.00000 0.00000 -0.00003 -0.00003 3.21838 R6 3.21839 0.00001 -0.00002 0.00005 0.00004 3.21842 R7 3.21839 0.00001 -0.00002 0.00006 0.00004 3.21843 R8 3.21841 0.00000 0.00000 -0.00003 -0.00003 3.21838 R9 1.91353 0.00000 0.00002 -0.00002 0.00000 1.91353 R10 1.91353 0.00000 0.00002 -0.00002 0.00000 1.91353 R11 1.91353 0.00000 0.00002 -0.00002 0.00000 1.91353 R12 1.91353 0.00000 0.00002 -0.00002 0.00000 1.91353 A1 1.89830 0.00000 0.00001 -0.00001 0.00000 1.89830 A2 1.89830 0.00000 0.00001 -0.00001 0.00000 1.89830 A3 1.89830 0.00000 0.00001 -0.00001 0.00000 1.89830 A4 1.89830 0.00000 0.00001 -0.00001 0.00000 1.89830 A5 2.19784 0.00000 0.00000 0.00000 0.00001 2.19784 A6 2.03424 0.00000 0.00000 0.00000 0.00000 2.03424 A7 2.03422 0.00000 0.00001 -0.00001 0.00000 2.03422 A8 2.19784 0.00000 0.00000 0.00000 0.00000 2.19784 A9 2.03424 0.00000 0.00000 0.00000 0.00000 2.03424 A10 2.03422 0.00000 0.00001 -0.00001 0.00000 2.03422 A11 2.19784 0.00000 0.00000 0.00000 0.00000 2.19784 A12 2.03424 0.00000 0.00000 0.00000 0.00000 2.03424 A13 2.03422 0.00000 0.00001 -0.00001 0.00000 2.03422 A14 2.19784 0.00000 0.00000 0.00000 0.00000 2.19784 A15 2.03422 0.00000 0.00001 -0.00001 0.00000 2.03422 A16 2.03424 0.00000 0.00000 0.00000 0.00000 2.03424 D1 1.50662 0.00000 0.00001 -0.00008 -0.00008 1.50654 D2 -1.43085 0.00000 -0.00006 -0.00002 -0.00008 -1.43093 D3 -1.50670 0.00000 0.00007 0.00015 0.00022 -1.50648 D4 1.43077 0.00000 0.00013 0.00009 0.00022 1.43100 D5 -1.50655 0.00000 -0.00004 -0.00019 -0.00023 -1.50677 D6 1.43093 0.00000 0.00003 -0.00025 -0.00022 1.43070 D7 1.50664 0.00000 -0.00003 0.00010 0.00006 1.50670 D8 -1.43084 0.00000 -0.00009 0.00016 0.00007 -1.43077 D9 1.50662 0.00000 0.00001 -0.00008 -0.00007 1.50654 D10 -1.43086 0.00000 -0.00006 -0.00002 -0.00007 -1.43093 D11 -1.50670 0.00000 0.00007 0.00015 0.00022 -1.50648 D12 1.43078 0.00000 0.00013 0.00009 0.00021 1.43100 D13 -1.50655 0.00000 -0.00004 -0.00019 -0.00023 -1.50677 D14 1.43093 0.00000 0.00002 -0.00025 -0.00023 1.43070 D15 1.50664 0.00000 -0.00003 0.00009 0.00006 1.50670 D16 -1.43084 0.00000 -0.00010 0.00016 0.00006 -1.43077 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000309 0.000060 NO RMS Displacement 0.000156 0.000040 NO Predicted change in Energy=-2.488443D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731999 -2.016686 -0.294565 2 16 0 -2.016518 0.731949 -0.294716 3 16 0 0.732006 2.016703 -0.294429 4 16 0 2.016525 -0.731932 -0.294711 5 7 0 -1.773762 -0.829049 0.341651 6 7 0 1.773754 0.829029 0.341743 7 7 0 -0.829062 1.773795 0.341705 8 7 0 0.829054 -1.773815 0.341621 9 1 0 -1.005437 2.150936 1.264749 10 1 0 2.150918 1.005186 1.264819 11 1 0 -2.150948 -1.005260 1.264708 12 1 0 1.005407 -2.151010 1.264647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033972 0.000000 3 S 4.290867 3.033971 0.000000 4 S 3.033971 4.290499 3.033972 0.000000 5 N 1.703092 1.703118 3.844708 3.844563 0.000000 6 N 3.844708 3.844563 1.703092 1.703118 3.915877 7 N 3.844737 1.703093 1.703116 3.844614 2.768981 8 N 1.703116 3.844614 3.844737 1.703093 2.768977 9 H 4.458172 2.338319 2.338325 4.458150 3.212902 10 H 4.458094 4.458063 2.338318 2.338327 4.429421 11 H 2.338318 2.338327 4.458094 4.458063 1.012597 12 H 2.338325 4.458150 4.458172 2.338319 3.212987 6 7 8 9 10 6 N 0.000000 7 N 2.768977 0.000000 8 N 2.768981 3.915978 0.000000 9 H 3.212987 1.012598 4.429582 0.000000 10 H 1.012597 3.212971 3.212860 3.357875 0.000000 11 H 4.429421 3.212860 3.212971 3.357643 4.748468 12 H 3.212902 4.429582 1.012598 4.748708 3.357643 11 12 11 H 0.000000 12 H 3.357875 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 2.137981 -0.178573 -0.250516 2 16 0 -0.178567 -2.137805 -0.250666 3 16 0 -2.137997 0.178575 -0.250379 4 16 0 0.178551 2.137807 -0.250661 5 7 0 1.264455 -1.494895 0.385701 6 7 0 -1.264431 1.494892 0.385792 7 7 0 -1.494922 -1.264475 0.385755 8 7 0 1.494946 1.264472 0.385670 9 1 0 -1.812743 -1.533424 1.308799 10 1 0 -1.533175 1.812793 1.308868 11 1 0 1.533257 -1.812803 1.308758 12 1 0 1.812825 1.533414 1.308696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587774 1.1586456 0.6117945 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3890812536 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783763 0.000000 0.000000 0.621060 Ang= -76.79 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25094247 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000011253 -0.000000013 -0.000005454 2 16 -0.000007683 -0.000008118 0.000000064 3 16 -0.000011255 0.000000014 -0.000005443 4 16 0.000007689 0.000008134 0.000000064 5 7 0.000001483 0.000000951 0.000001036 6 7 -0.000001481 -0.000000956 0.000001035 7 7 0.000002774 -0.000001147 -0.000000202 8 7 -0.000002780 0.000001134 -0.000000197 9 1 -0.000001549 0.000002268 0.000002483 10 1 0.000004142 0.000001105 0.000002065 11 1 -0.000004141 -0.000001105 0.000002066 12 1 0.000001549 -0.000002268 0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011255 RMS 0.000004288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007029 RMS 0.000003640 Search for a local minimum. Step number 14 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 DE= 6.54D-06 DEPred=-2.49D-09 R=-2.63D+03 Trust test=-2.63D+03 RLast= 6.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00306 0.00306 0.00393 0.01291 0.01739 Eigenvalues --- 0.01895 0.03697 0.03698 0.07063 0.11587 Eigenvalues --- 0.11587 0.11595 0.11678 0.12003 0.12005 Eigenvalues --- 0.12982 0.12982 0.14443 0.15914 0.15986 Eigenvalues --- 0.15986 0.17856 0.22701 0.24803 0.27901 Eigenvalues --- 0.30075 0.44683 0.47688 0.47688 0.47703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.28854 0.56225 0.04332 0.05209 0.05380 Iteration 1 RMS(Cart)= 0.00011956 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21838 0.00001 0.00003 -0.00002 0.00001 3.21839 R2 3.21842 0.00000 -0.00002 0.00002 0.00000 3.21842 R3 3.21843 0.00000 -0.00003 0.00002 -0.00001 3.21842 R4 3.21838 0.00001 0.00003 -0.00002 0.00001 3.21839 R5 3.21838 0.00001 0.00003 -0.00002 0.00001 3.21839 R6 3.21842 0.00000 -0.00002 0.00002 0.00000 3.21842 R7 3.21843 0.00000 -0.00003 0.00002 -0.00001 3.21842 R8 3.21838 0.00001 0.00003 -0.00002 0.00001 3.21839 R9 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 R10 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 R11 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 R12 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A1 1.89830 0.00000 0.00001 -0.00002 -0.00001 1.89829 A2 1.89830 0.00000 0.00000 -0.00002 -0.00001 1.89829 A3 1.89830 0.00000 0.00001 -0.00002 -0.00001 1.89829 A4 1.89830 0.00000 0.00000 -0.00002 -0.00001 1.89829 A5 2.19784 0.00000 -0.00001 0.00001 0.00000 2.19784 A6 2.03424 0.00001 0.00000 0.00001 0.00001 2.03425 A7 2.03422 0.00000 0.00001 0.00000 0.00000 2.03422 A8 2.19784 0.00000 -0.00001 0.00001 0.00000 2.19784 A9 2.03424 0.00001 0.00000 0.00000 0.00001 2.03425 A10 2.03422 0.00000 0.00001 -0.00001 0.00000 2.03422 A11 2.19784 0.00000 -0.00001 0.00001 0.00000 2.19784 A12 2.03424 0.00000 0.00000 0.00000 0.00001 2.03425 A13 2.03422 0.00000 0.00001 -0.00001 0.00000 2.03422 A14 2.19784 0.00000 -0.00001 0.00001 0.00000 2.19784 A15 2.03422 0.00000 0.00001 0.00000 0.00000 2.03422 A16 2.03424 0.00000 0.00000 0.00001 0.00001 2.03425 D1 1.50654 0.00000 0.00008 0.00002 0.00009 1.50664 D2 -1.43093 0.00000 0.00006 -0.00005 0.00002 -1.43092 D3 -1.50648 0.00000 -0.00014 -0.00004 -0.00018 -1.50666 D4 1.43100 0.00000 -0.00012 0.00003 -0.00010 1.43090 D5 -1.50677 0.00000 0.00014 0.00002 0.00016 -1.50662 D6 1.43070 0.00001 0.00015 0.00008 0.00024 1.43094 D7 1.50670 0.00000 -0.00006 0.00000 -0.00007 1.50663 D8 -1.43077 0.00000 -0.00008 -0.00005 -0.00013 -1.43090 D9 1.50654 0.00000 0.00008 0.00002 0.00010 1.50664 D10 -1.43093 0.00000 0.00006 -0.00003 0.00003 -1.43090 D11 -1.50648 0.00000 -0.00014 -0.00004 -0.00018 -1.50666 D12 1.43100 0.00000 -0.00012 0.00000 -0.00012 1.43088 D13 -1.50677 0.00000 0.00014 0.00002 0.00016 -1.50662 D14 1.43070 0.00001 0.00015 0.00007 0.00022 1.43092 D15 1.50670 0.00000 -0.00006 0.00000 -0.00007 1.50663 D16 -1.43077 0.00000 -0.00008 -0.00007 -0.00015 -1.43092 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000243 0.000060 NO RMS Displacement 0.000120 0.000040 NO Predicted change in Energy=-3.292065D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731961 -2.016592 -0.294679 2 16 0 -2.016616 0.731981 -0.294594 3 16 0 0.731968 2.016610 -0.294549 4 16 0 2.016623 -0.731962 -0.294589 5 7 0 -1.773786 -0.829056 0.341640 6 7 0 1.773778 0.829039 0.341728 7 7 0 -0.829045 1.773759 0.341735 8 7 0 0.829038 -1.773777 0.341653 9 1 0 -1.005332 2.150937 1.264782 10 1 0 2.150982 1.005315 1.264767 11 1 0 -2.151024 -1.005389 1.264654 12 1 0 1.005311 -2.151021 1.264677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033973 0.000000 3 S 4.290665 3.033972 0.000000 4 S 3.033973 4.290704 3.033972 0.000000 5 N 1.703098 1.703114 3.844653 3.844661 0.000000 6 N 3.844653 3.844660 1.703097 1.703114 3.915928 7 N 3.844634 1.703097 1.703114 3.844655 2.768968 8 N 1.703114 3.844656 3.844634 1.703097 2.768969 9 H 4.458133 2.338330 2.338327 4.458134 3.212954 10 H 4.458156 4.458160 2.338330 2.338327 4.429547 11 H 2.338331 2.338327 4.458165 4.458171 1.012599 12 H 2.338328 4.458146 4.458144 2.338331 3.212937 6 7 8 9 10 6 N 0.000000 7 N 2.768968 0.000000 8 N 2.768968 3.915898 0.000000 9 H 3.212926 1.012599 4.429499 0.000000 10 H 1.012599 3.212952 3.212946 3.357793 0.000000 11 H 4.429559 3.212954 3.212962 3.357827 4.748704 12 H 3.212963 4.429513 1.012599 4.748634 3.357829 11 12 11 H 0.000000 12 H 3.357816 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.464755 2.094379 -0.250633 2 16 0 2.094403 -0.464769 -0.250548 3 16 0 -0.464758 -2.094393 -0.250503 4 16 0 -2.094407 0.464753 -0.250543 5 7 0 1.651540 1.051700 0.385686 6 7 0 -1.651533 -1.051677 0.385774 7 7 0 1.051684 -1.651512 0.385781 8 7 0 -1.051678 1.651535 0.385699 9 1 0 1.275313 -2.002696 1.308828 10 1 0 -2.002745 -1.275299 1.308813 11 1 0 2.002778 1.275382 1.308700 12 1 0 -1.275302 2.002786 1.308723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587190 1.1587042 0.6117948 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3888902165 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.753202 0.000000 0.000000 -0.657789 Ang= -82.26 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25096330 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000003880 0.000003777 0.000001704 2 16 0.000004351 -0.000004396 0.000001243 3 16 -0.000003755 -0.000003534 0.000001967 4 16 -0.000004509 0.000004017 0.000001226 5 7 -0.000006538 0.000002982 -0.000001693 6 7 0.000006662 -0.000003272 -0.000001619 7 7 0.000002815 0.000006620 -0.000001251 8 7 -0.000003052 -0.000006728 -0.000001351 9 1 -0.000001016 -0.000002243 -0.000000155 10 1 -0.000002735 0.000000978 -0.000000029 11 1 0.000003008 -0.000000802 0.000000037 12 1 0.000000889 0.000002602 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006728 RMS 0.000003309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003789 RMS 0.000001912 Search for a local minimum. Step number 15 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 15 DE= -2.08D-05 DEPred=-3.29D-09 R= 6.33D+03 TightC=F SS= 1.41D+00 RLast= 5.58D-04 DXNew= 8.4090D-02 1.6751D-03 Trust test= 6.33D+03 RLast= 5.58D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00306 0.00308 0.00393 0.01407 0.01904 Eigenvalues --- 0.03135 0.03697 0.03711 0.07750 0.11587 Eigenvalues --- 0.11587 0.11610 0.11675 0.12004 0.12005 Eigenvalues --- 0.12982 0.12983 0.15902 0.15985 0.15986 Eigenvalues --- 0.17030 0.18839 0.22694 0.24963 0.27587 Eigenvalues --- 0.35216 0.47337 0.47688 0.47694 0.47704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.40735 0.20214 0.37235 -0.02067 0.03883 Iteration 1 RMS(Cart)= 0.00002162 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 3.21839 0.00000 0.00001 0.00000 0.00001 3.21840 R2 3.21842 0.00000 -0.00001 0.00000 -0.00001 3.21841 R3 3.21842 0.00000 -0.00001 0.00000 -0.00001 3.21841 R4 3.21839 0.00000 0.00001 0.00001 0.00001 3.21840 R5 3.21839 0.00000 0.00001 0.00001 0.00001 3.21840 R6 3.21842 0.00000 -0.00001 0.00000 -0.00001 3.21841 R7 3.21842 0.00000 -0.00001 0.00000 -0.00001 3.21841 R8 3.21839 0.00000 0.00001 0.00000 0.00001 3.21840 R9 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 R10 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 R11 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 R12 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A1 1.89829 0.00000 0.00001 0.00000 0.00001 1.89830 A2 1.89829 0.00000 0.00001 0.00000 0.00001 1.89830 A3 1.89829 0.00000 0.00001 0.00000 0.00001 1.89830 A4 1.89829 0.00000 0.00001 0.00000 0.00001 1.89830 A5 2.19784 0.00000 0.00000 0.00000 0.00000 2.19784 A6 2.03425 0.00000 -0.00001 0.00000 -0.00001 2.03424 A7 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 A8 2.19784 0.00000 0.00000 0.00000 0.00000 2.19784 A9 2.03425 0.00000 0.00000 0.00000 -0.00001 2.03424 A10 2.03422 0.00000 0.00000 0.00000 0.00000 2.03423 A11 2.19784 0.00000 0.00000 0.00000 0.00000 2.19784 A12 2.03425 0.00000 0.00000 0.00000 -0.00001 2.03424 A13 2.03422 0.00000 0.00000 0.00000 0.00000 2.03423 A14 2.19784 0.00000 0.00000 0.00000 0.00000 2.19784 A15 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 A16 2.03425 0.00000 -0.00001 0.00000 -0.00001 2.03424 D1 1.50664 0.00000 0.00000 0.00000 -0.00001 1.50663 D2 -1.43092 0.00000 0.00004 0.00001 0.00005 -1.43087 D3 -1.50666 0.00000 0.00003 0.00000 0.00003 -1.50663 D4 1.43090 0.00000 -0.00002 -0.00001 -0.00003 1.43087 D5 -1.50662 0.00000 -0.00001 0.00000 -0.00001 -1.50663 D6 1.43094 0.00000 -0.00006 -0.00001 -0.00007 1.43087 D7 1.50663 0.00000 -0.00001 0.00000 -0.00001 1.50663 D8 -1.43090 0.00000 0.00003 -0.00001 0.00001 -1.43089 D9 1.50664 0.00000 -0.00001 -0.00001 -0.00001 1.50662 D10 -1.43090 0.00000 0.00003 -0.00002 0.00001 -1.43089 D11 -1.50666 0.00000 0.00003 0.00001 0.00004 -1.50662 D12 1.43088 0.00000 -0.00001 0.00002 0.00001 1.43089 D13 -1.50662 0.00000 -0.00001 0.00000 -0.00001 -1.50663 D14 1.43092 0.00000 -0.00005 0.00001 -0.00004 1.43089 D15 1.50663 0.00000 -0.00001 0.00000 0.00000 1.50663 D16 -1.43092 0.00000 0.00004 0.00001 0.00006 -1.43087 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-4.585241D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731962 -2.016602 -0.294675 2 16 0 -2.016606 0.731972 -0.294607 3 16 0 0.731968 2.016618 -0.294532 4 16 0 2.016612 -0.731957 -0.294602 5 7 0 -1.773788 -0.829057 0.341637 6 7 0 1.773779 0.829032 0.341731 7 7 0 -0.829050 1.773772 0.341728 8 7 0 0.829040 -1.773796 0.341640 9 1 0 -1.005352 2.150946 1.264775 10 1 0 2.150969 1.005293 1.264780 11 1 0 -2.150986 -1.005368 1.264673 12 1 0 1.005311 -2.151010 1.264676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033970 0.000000 3 S 4.290683 3.033971 0.000000 4 S 3.033970 4.290681 3.033971 0.000000 5 N 1.703103 1.703108 3.844657 3.844654 0.000000 6 N 3.844657 3.844655 1.703103 1.703108 3.915928 7 N 3.844655 1.703103 1.703108 3.844658 2.768980 8 N 1.703108 3.844656 3.844656 1.703103 2.768979 9 H 4.458148 2.338332 2.338325 4.458145 3.212957 10 H 4.458143 4.458147 2.338332 2.338325 4.429531 11 H 2.338331 2.338324 4.458132 4.458135 1.012600 12 H 2.338324 4.458131 4.458135 2.338331 3.212935 6 7 8 9 10 6 N 0.000000 7 N 2.768981 0.000000 8 N 2.768980 3.915929 0.000000 9 H 3.212948 1.012600 4.429534 0.000000 10 H 1.012600 3.212958 3.212945 3.357810 0.000000 11 H 4.429518 3.212936 3.212946 3.357796 4.748639 12 H 3.212946 4.429518 1.012600 4.748641 3.357794 11 12 11 H 0.000000 12 H 3.357783 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 2.119050 -0.334788 -0.250627 2 16 0 -0.334797 -2.119055 -0.250559 3 16 0 -2.119066 0.334791 -0.250484 4 16 0 0.334782 2.119058 -0.250554 5 7 0 1.151487 -1.583583 0.385685 6 7 0 -1.151462 1.583579 0.385779 7 7 0 -1.583569 -1.151478 0.385776 8 7 0 1.583594 1.151472 0.385688 9 1 0 -1.920296 -1.396341 1.308823 10 1 0 -1.396286 1.920329 1.308828 11 1 0 1.396363 -1.920332 1.308721 12 1 0 1.920366 1.396312 1.308724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587112 1.1587105 0.6117942 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3887121612 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.728572 0.000001 -0.000001 0.684970 Ang= 86.47 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25095116 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000007056 0.000001145 -0.000004773 2 16 0.000001349 -0.000006895 -0.000004908 3 16 -0.000007205 -0.000001443 -0.000005082 4 16 -0.000001154 0.000007333 -0.000004880 5 7 -0.000018845 0.000020168 0.000004672 6 7 0.000018687 -0.000019826 0.000004566 7 7 0.000020153 0.000018837 0.000004550 8 7 -0.000019872 -0.000018697 0.000004668 9 1 0.000001169 -0.000000454 0.000000345 10 1 -0.000000390 -0.000001193 0.000000333 11 1 0.000000069 0.000000991 0.000000257 12 1 -0.000001018 0.000000034 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020168 RMS 0.000009727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010587 RMS 0.000005014 Search for a local minimum. Step number 16 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 15 16 DE= 1.21D-05 DEPred=-4.59D-10 R=-2.65D+04 Trust test=-2.65D+04 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- -1.51345 0.00134 0.00306 0.00393 0.00446 Eigenvalues --- 0.01305 0.01769 0.03697 0.03704 0.08447 Eigenvalues --- 0.11587 0.11587 0.11600 0.11658 0.12001 Eigenvalues --- 0.12004 0.12974 0.12982 0.15046 0.15928 Eigenvalues --- 0.15985 0.15986 0.20320 0.22478 0.24944 Eigenvalues --- 0.28886 0.45883 0.47687 0.47688 0.47702 Use linear search instead of GDIIS. RFO step: Lambda=-1.51344851D+00 EMin=-1.51344850D+00 I= 1 Eig= -1.51D+00 Dot1= -3.92D-06 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.92D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.24D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02885096 RMS(Int)= 0.00030774 Iteration 2 RMS(Cart)= 0.00029909 RMS(Int)= 0.00005966 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21840 0.00001 0.00000 0.05054 0.05054 3.26894 R2 3.21841 0.00000 0.00000 -0.00190 -0.00190 3.21651 R3 3.21841 0.00000 0.00000 -0.00425 -0.00424 3.21417 R4 3.21840 0.00001 0.00000 0.04717 0.04717 3.26557 R5 3.21840 0.00001 0.00000 0.04800 0.04799 3.26639 R6 3.21841 0.00000 0.00000 -0.00472 -0.00472 3.21369 R7 3.21841 0.00000 0.00000 -0.00574 -0.00574 3.21267 R8 3.21840 0.00001 0.00000 0.04916 0.04916 3.26755 R9 1.91354 0.00000 0.00000 0.00459 0.00459 1.91813 R10 1.91354 0.00000 0.00000 0.00402 0.00402 1.91756 R11 1.91354 0.00000 0.00000 0.00376 0.00376 1.91730 R12 1.91354 0.00000 0.00000 0.00444 0.00444 1.91797 A1 1.89830 0.00001 0.00000 0.01657 0.01674 1.91504 A2 1.89830 0.00001 0.00000 0.01260 0.01275 1.91105 A3 1.89830 0.00001 0.00000 0.01476 0.01487 1.91317 A4 1.89830 0.00001 0.00000 0.01276 0.01289 1.91119 A5 2.19784 -0.00001 0.00000 -0.02238 -0.02229 2.17555 A6 2.03424 0.00000 0.00000 -0.00496 -0.00499 2.02925 A7 2.03422 0.00001 0.00000 0.02784 0.02781 2.06204 A8 2.19784 -0.00001 0.00000 -0.02143 -0.02136 2.17648 A9 2.03424 0.00000 0.00000 -0.00508 -0.00511 2.02913 A10 2.03423 0.00001 0.00000 0.02695 0.02693 2.06115 A11 2.19784 -0.00001 0.00000 -0.02001 -0.01994 2.17790 A12 2.03424 0.00000 0.00000 -0.00649 -0.00652 2.02773 A13 2.03423 0.00001 0.00000 0.02699 0.02696 2.06118 A14 2.19784 -0.00001 0.00000 -0.02114 -0.02106 2.17678 A15 2.03422 0.00001 0.00000 0.02726 0.02723 2.06145 A16 2.03424 0.00000 0.00000 -0.00556 -0.00559 2.02865 D1 1.50663 0.00000 0.00000 0.00438 0.00448 1.51110 D2 -1.43087 0.00000 0.00000 -0.00204 -0.00204 -1.43291 D3 -1.50663 0.00000 0.00000 0.00017 0.00010 -1.50653 D4 1.43087 0.00000 0.00000 0.00342 0.00343 1.43430 D5 -1.50663 0.00000 0.00000 0.00508 0.00501 -1.50162 D6 1.43087 0.00000 0.00000 0.00811 0.00811 1.43898 D7 1.50663 0.00000 0.00000 0.00531 0.00539 1.51201 D8 -1.43089 0.00000 0.00000 -0.00083 -0.00083 -1.43172 D9 1.50662 0.00000 0.00000 0.00646 0.00654 1.51316 D10 -1.43089 0.00000 0.00000 0.00054 0.00055 -1.43034 D11 -1.50662 0.00000 0.00000 -0.00238 -0.00243 -1.50906 D12 1.43089 0.00000 0.00000 0.00031 0.00032 1.43121 D13 -1.50663 0.00000 0.00000 0.00255 0.00251 -1.50412 D14 1.43089 0.00000 0.00000 0.00516 0.00517 1.43606 D15 1.50663 0.00000 0.00000 0.00239 0.00249 1.50911 D16 -1.43087 0.00000 0.00000 -0.00425 -0.00424 -1.43511 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.077186 0.000060 NO RMS Displacement 0.028986 0.000040 NO Predicted change in Energy=-1.182835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.727054 -2.018626 -0.299954 2 16 0 -2.023836 0.728979 -0.299381 3 16 0 0.727008 2.019024 -0.301125 4 16 0 2.024533 -0.726952 -0.299274 5 7 0 -1.802094 -0.828229 0.347825 6 7 0 1.800246 0.829299 0.347270 7 7 0 -0.829556 1.797620 0.347073 8 7 0 0.831500 -1.798332 0.347764 9 1 0 -1.024561 2.184385 1.264560 10 1 0 2.187660 1.026223 1.264224 11 1 0 -2.191831 -1.025947 1.263958 12 1 0 1.027922 -2.187599 1.264283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.038252 0.000000 3 S 4.291493 3.038315 0.000000 4 S 3.039679 4.302211 3.037097 0.000000 5 N 1.729848 1.700864 3.863203 3.882275 0.000000 6 N 3.862230 3.879668 1.728497 1.700071 3.965382 7 N 3.872065 1.728063 1.700609 3.864849 2.800163 8 N 1.702105 3.867692 3.873523 1.729115 2.806585 9 H 4.494609 2.358531 2.355144 4.496491 3.243578 10 H 4.495922 4.502212 2.359974 2.354731 4.494097 11 H 2.361526 2.356272 4.498995 4.506752 1.015031 12 H 2.356975 4.501633 4.498526 2.360388 3.270592 6 7 8 9 10 6 N 0.000000 7 N 2.802411 0.000000 8 N 2.800520 3.961058 0.000000 9 H 3.264538 1.014591 4.488597 0.000000 10 H 1.014728 3.246508 3.264533 3.414630 0.000000 11 H 4.496547 3.266344 3.252156 3.415955 4.836459 12 H 3.246394 4.491489 1.014947 4.829796 3.416672 11 12 11 H 0.000000 12 H 3.422900 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -0.314739 -2.122689 -0.254724 2 16 0 -2.127869 0.315247 -0.253387 3 16 0 0.314572 2.122411 -0.254498 4 16 0 2.128109 -0.313783 -0.253409 5 7 0 -1.603420 -1.167869 0.393345 6 7 0 1.601332 1.167472 0.393609 7 7 0 -1.167780 1.598199 0.393503 8 7 0 1.169760 -1.599595 0.393193 9 1 0 -1.435239 1.938616 1.311096 10 1 0 1.942290 1.436625 1.310657 11 1 0 -1.946532 -1.438858 1.309383 12 1 0 1.439070 -1.942786 1.309604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495128 1.1445831 0.6061232 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 762.1134142150 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.21D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709802 -0.000046 -0.000043 0.704402 Ang= -89.56 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=206730756. 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) = -1814.24974522 A.U. after 14 cycles NFock= 14 Conv=0.73D-09 -V/T= 2.0017 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 -0.002998020 0.003546700 0.005517626 2 16 0.003550480 0.002865510 0.005208353 3 16 0.003223144 -0.003271866 0.005181412 4 16 -0.003772215 -0.003482811 0.005229090 5 7 0.006733657 -0.003917342 -0.003891574 6 7 -0.006370645 0.003741389 -0.003726393 7 7 -0.003693008 -0.006275619 -0.003658898 8 7 0.003229084 0.006418798 -0.003897511 9 1 0.001753199 -0.000638358 -0.001348815 10 1 -0.000796799 -0.001676450 -0.001425561 11 1 0.000971955 0.001810217 -0.001615909 12 1 -0.001830832 0.000879832 -0.001571822 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733657 RMS 0.003739190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008599355 RMS 0.003185251 Search for a local minimum. Step number 17 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 16 17 15 ITU= 0 -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99980. Iteration 1 RMS(Cart)= 0.02903691 RMS(Int)= 0.00031449 Iteration 2 RMS(Cart)= 0.00027455 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26894 -0.00860 -0.05054 0.00000 -0.05054 3.21840 R2 3.21651 -0.00387 0.00191 0.00000 0.00191 3.21842 R3 3.21417 -0.00322 0.00425 0.00000 0.00425 3.21842 R4 3.26557 -0.00789 -0.04717 0.00000 -0.04717 3.21840 R5 3.26639 -0.00808 -0.04799 0.00000 -0.04799 3.21840 R6 3.21369 -0.00321 0.00473 0.00000 0.00473 3.21842 R7 3.21267 -0.00290 0.00575 0.00000 0.00575 3.21842 R8 3.26755 -0.00827 -0.04916 0.00000 -0.04916 3.21840 R9 1.91813 -0.00218 -0.00459 0.00000 -0.00459 1.91354 R10 1.91756 -0.00192 -0.00402 0.00000 -0.00402 1.91354 R11 1.91730 -0.00180 -0.00376 0.00000 -0.00376 1.91354 R12 1.91797 -0.00211 -0.00444 0.00000 -0.00444 1.91354 A1 1.91504 -0.00327 -0.01675 0.00000 -0.01675 1.89829 A2 1.91105 -0.00237 -0.01276 0.00000 -0.01276 1.89829 A3 1.91317 -0.00322 -0.01488 0.00000 -0.01488 1.89829 A4 1.91119 -0.00237 -0.01290 0.00000 -0.01290 1.89829 A5 2.17555 0.00363 0.02229 0.00000 0.02229 2.19784 A6 2.02925 -0.00064 0.00500 0.00000 0.00500 2.03425 A7 2.06204 -0.00298 -0.02781 0.00000 -0.02781 2.03423 A8 2.17648 0.00342 0.02135 0.00000 0.02135 2.19784 A9 2.02913 -0.00060 0.00511 0.00000 0.00511 2.03425 A10 2.06115 -0.00284 -0.02693 0.00000 -0.02693 2.03423 A11 2.17790 0.00315 0.01994 0.00000 0.01994 2.19784 A12 2.02773 -0.00033 0.00652 0.00000 0.00652 2.03425 A13 2.06118 -0.00284 -0.02696 0.00000 -0.02696 2.03423 A14 2.17678 0.00340 0.02106 0.00000 0.02106 2.19784 A15 2.06145 -0.00292 -0.02722 0.00000 -0.02722 2.03423 A16 2.02865 -0.00049 0.00560 0.00000 0.00560 2.03425 D1 1.51110 -0.00006 -0.00447 0.00000 -0.00447 1.50664 D2 -1.43291 0.00030 0.00199 0.00000 0.00199 -1.43092 D3 -1.50653 -0.00046 -0.00013 0.00000 -0.00013 -1.50666 D4 1.43430 -0.00057 -0.00340 0.00000 -0.00340 1.43090 D5 -1.50162 -0.00066 -0.00499 0.00000 -0.00499 -1.50661 D6 1.43898 -0.00076 -0.00804 0.00000 -0.00804 1.43094 D7 1.51201 -0.00018 -0.00538 0.00000 -0.00538 1.50663 D8 -1.43172 0.00028 0.00082 0.00000 0.00082 -1.43090 D9 1.51316 -0.00015 -0.00652 0.00000 -0.00652 1.50664 D10 -1.43034 0.00028 -0.00056 0.00000 -0.00056 -1.43090 D11 -1.50906 -0.00033 0.00240 0.00000 0.00240 -1.50666 D12 1.43121 -0.00052 -0.00033 0.00000 -0.00033 1.43088 D13 -1.50412 -0.00043 -0.00250 0.00000 -0.00250 -1.50662 D14 1.43606 -0.00061 -0.00513 0.00000 -0.00513 1.43092 D15 1.50911 0.00005 -0.00248 0.00000 -0.00248 1.50663 D16 -1.43511 0.00042 0.00419 0.00000 0.00419 -1.43092 Item Value Threshold Converged? Maximum Force 0.008599 0.000015 NO RMS Force 0.003185 0.000010 NO Maximum Displacement 0.077098 0.000060 NO RMS Displacement 0.028975 0.000040 NO Predicted change in Energy=-3.930187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731960 -2.016592 -0.294680 2 16 0 -2.016617 0.731980 -0.294595 3 16 0 0.731967 2.016611 -0.294551 4 16 0 2.016625 -0.731961 -0.294590 5 7 0 -1.773792 -0.829056 0.341641 6 7 0 1.773783 0.829039 0.341729 7 7 0 -0.829045 1.773764 0.341736 8 7 0 0.829039 -1.773782 0.341654 9 1 0 -1.005336 2.150943 1.264782 10 1 0 2.150990 1.005319 1.264767 11 1 0 -2.151032 -1.005393 1.264654 12 1 0 1.005315 -2.151028 1.264677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033974 0.000000 3 S 4.290666 3.033973 0.000000 4 S 3.033974 4.290706 3.033972 0.000000 5 N 1.703103 1.703114 3.844657 3.844668 0.000000 6 N 3.844657 3.844667 1.703102 1.703113 3.915937 7 N 3.844639 1.703102 1.703113 3.844659 2.768974 8 N 1.703114 3.844661 3.844640 1.703102 2.768977 9 H 4.458140 2.338334 2.338330 4.458141 3.212960 10 H 4.458164 4.458169 2.338334 2.338330 4.429560 11 H 2.338335 2.338331 4.458174 4.458180 1.012600 12 H 2.338331 4.458155 4.458152 2.338335 3.212949 6 7 8 9 10 6 N 0.000000 7 N 2.768974 0.000000 8 N 2.768974 3.915906 0.000000 9 H 3.212936 1.012600 4.429511 0.000000 10 H 1.012600 3.212959 3.212956 3.357804 0.000000 11 H 4.429572 3.212964 3.212970 3.357839 4.748721 12 H 3.212970 4.429525 1.012600 4.748650 3.357841 11 12 11 H 0.000000 12 H 3.357828 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -0.454974 -2.096526 -0.250634 2 16 0 -2.096551 0.454988 -0.250549 3 16 0 0.454978 2.096540 -0.250504 4 16 0 2.096555 -0.454972 -0.250543 5 7 0 -1.646619 -1.059396 0.385687 6 7 0 1.646612 1.059374 0.385776 7 7 0 -1.059380 1.646591 0.385782 8 7 0 1.059375 -1.646614 0.385701 9 1 0 -1.284650 1.996728 1.308829 10 1 0 1.996778 1.284636 1.308813 11 1 0 -1.996812 -1.284720 1.308700 12 1 0 1.284640 -1.996819 1.308723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587171 1.1587013 0.6117936 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3880261373 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.002334 0.000000 0.000000 0.999997 Ang= 179.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999478 0.000064 -0.000004 0.032315 Ang= 3.70 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25096318 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000003770 0.000004909 0.000002552 2 16 0.000005464 -0.000004325 0.000002023 3 16 -0.000003609 -0.000004597 0.000002740 4 16 -0.000005676 0.000003817 0.000002014 5 7 -0.000007305 0.000003971 -0.000002227 6 7 0.000007510 -0.000004307 -0.000002113 7 7 0.000003868 0.000007488 -0.000001733 8 7 -0.000004191 -0.000007564 -0.000001881 9 1 -0.000000465 -0.000002400 -0.000000412 10 1 -0.000002924 0.000000444 -0.000000303 11 1 0.000003232 -0.000000242 -0.000000278 12 1 0.000000324 0.000002808 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007564 RMS 0.000003835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004859 RMS 0.000002261 Search for a local minimum. Step number 18 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 16 17 15 ITU= 0 0 -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00306 0.00393 0.00502 0.01299 Eigenvalues --- 0.01898 0.03587 0.03697 0.05218 0.10339 Eigenvalues --- 0.11587 0.11587 0.11626 0.11692 0.11993 Eigenvalues --- 0.12004 0.12965 0.12982 0.15381 0.15949 Eigenvalues --- 0.15986 0.15998 0.22420 0.23732 0.25503 Eigenvalues --- 0.27390 0.46076 0.47688 0.47690 0.47704 RFO step: Lambda=-3.17045681D-08 EMin= 9.44203055D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00081798 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21840 0.00000 0.00000 0.00008 0.00008 3.21848 R2 3.21842 0.00000 0.00000 -0.00031 -0.00031 3.21811 R3 3.21842 0.00000 0.00000 -0.00026 -0.00026 3.21816 R4 3.21840 0.00000 0.00000 0.00018 0.00018 3.21858 R5 3.21840 0.00000 0.00000 0.00019 0.00019 3.21858 R6 3.21842 0.00000 0.00000 -0.00019 -0.00019 3.21823 R7 3.21842 0.00000 0.00000 -0.00020 -0.00020 3.21821 R8 3.21840 0.00000 0.00000 0.00010 0.00010 3.21850 R9 1.91354 0.00000 0.00000 0.00002 0.00002 1.91355 R10 1.91354 0.00000 0.00000 0.00002 0.00002 1.91356 R11 1.91354 0.00000 0.00000 0.00002 0.00002 1.91356 R12 1.91354 0.00000 0.00000 0.00002 0.00002 1.91355 A1 1.89829 0.00000 0.00000 0.00029 0.00029 1.89859 A2 1.89829 0.00000 0.00000 0.00039 0.00039 1.89868 A3 1.89829 0.00000 0.00000 0.00044 0.00044 1.89873 A4 1.89829 0.00000 0.00000 0.00037 0.00037 1.89866 A5 2.19784 0.00000 0.00000 -0.00002 -0.00002 2.19781 A6 2.03425 0.00000 0.00000 -0.00029 -0.00029 2.03396 A7 2.03423 0.00000 0.00000 -0.00009 -0.00009 2.03414 A8 2.19784 0.00000 0.00000 0.00007 0.00007 2.19791 A9 2.03425 0.00000 0.00000 -0.00017 -0.00017 2.03408 A10 2.03423 0.00000 0.00000 0.00004 0.00004 2.03427 A11 2.19784 0.00000 0.00000 0.00007 0.00007 2.19790 A12 2.03425 0.00000 0.00000 -0.00015 -0.00015 2.03410 A13 2.03423 0.00000 0.00000 0.00004 0.00004 2.03427 A14 2.19784 0.00000 0.00000 -0.00004 -0.00004 2.19779 A15 2.03423 0.00000 0.00000 -0.00010 -0.00010 2.03413 A16 2.03425 0.00000 0.00000 -0.00031 -0.00031 2.03394 D1 1.50664 0.00000 0.00000 -0.00021 -0.00021 1.50642 D2 -1.43092 0.00000 0.00000 0.00222 0.00222 -1.42870 D3 -1.50666 0.00000 0.00000 0.00081 0.00081 -1.50585 D4 1.43090 0.00000 0.00000 -0.00190 -0.00190 1.42900 D5 -1.50661 0.00000 0.00000 -0.00025 -0.00025 -1.50687 D6 1.43094 0.00000 0.00000 -0.00271 -0.00271 1.42823 D7 1.50663 0.00000 0.00000 -0.00046 -0.00046 1.50617 D8 -1.43090 0.00000 0.00000 -0.00021 -0.00021 -1.43111 D9 1.50664 0.00000 0.00000 -0.00057 -0.00057 1.50607 D10 -1.43090 0.00000 0.00000 -0.00021 -0.00021 -1.43111 D11 -1.50666 0.00000 0.00000 0.00120 0.00120 -1.50546 D12 1.43088 0.00000 0.00000 0.00093 0.00093 1.43181 D13 -1.50662 0.00000 0.00000 -0.00010 -0.00010 -1.50671 D14 1.43092 0.00000 0.00000 -0.00048 -0.00048 1.43045 D15 1.50663 0.00000 0.00000 -0.00024 -0.00024 1.50639 D16 -1.43092 0.00000 0.00000 0.00245 0.00245 -1.42847 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.003237 0.000060 NO RMS Displacement 0.000818 0.000040 NO Predicted change in Energy=-1.583186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731996 -2.016886 -0.294816 2 16 0 -2.016428 0.731674 -0.294841 3 16 0 0.731989 2.016779 -0.293819 4 16 0 2.016323 -0.731995 -0.294906 5 7 0 -1.773835 -0.829243 0.341404 6 7 0 1.773821 0.828758 0.341861 7 7 0 -0.829274 1.774015 0.341619 8 7 0 0.829044 -1.774399 0.341103 9 1 0 -1.006149 2.151418 1.264475 10 1 0 2.150935 1.004671 1.265018 11 1 0 -2.149319 -1.004774 1.265295 12 1 0 1.004826 -2.150174 1.264829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033867 0.000000 3 S 4.291119 3.034022 0.000000 4 S 3.033842 4.290152 3.034019 0.000000 5 N 1.703144 1.702974 3.844802 3.844430 0.000000 6 N 3.844758 3.844581 1.703202 1.703006 3.915971 7 N 3.845184 1.703200 1.703014 3.844824 2.769323 8 N 1.702950 3.844677 3.845202 1.703157 2.769169 9 H 4.458846 2.338333 2.338276 4.458820 3.213369 10 H 4.458047 4.458094 2.338321 2.338267 4.429461 11 H 2.338188 2.338148 4.456743 4.456592 1.012608 12 H 2.338121 4.457084 4.457278 2.338189 3.212247 6 7 8 9 10 6 N 0.000000 7 N 2.769407 0.000000 8 N 2.769301 3.916792 0.000000 9 H 3.213858 1.012612 4.430868 0.000000 10 H 1.012611 3.213441 3.213136 3.358901 0.000000 11 H 4.427821 3.212066 3.212025 3.356842 4.746584 12 H 3.212049 4.428939 1.012608 4.748444 3.356578 11 12 11 H 0.000000 12 H 3.355678 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 2.085913 -0.502301 -0.250254 2 16 0 -0.502113 -2.085483 -0.250782 3 16 0 -2.085948 0.502326 -0.250203 4 16 0 0.502302 2.085435 -0.250786 5 7 0 1.021836 -1.670162 0.385779 6 7 0 -1.021772 1.670271 0.385665 7 7 0 -1.670582 -1.022062 0.385383 8 7 0 1.670570 1.021945 0.385517 9 1 0 -2.026086 -1.239921 1.308171 10 1 0 -1.238877 2.025430 1.308762 11 1 0 1.237978 -2.023674 1.309730 12 1 0 2.024177 1.238605 1.309312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1588840 1.1585066 0.6117748 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3881704585 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715062 0.000028 0.000019 -0.699061 Ang= 88.70 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25096200 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 -0.000057841 -0.000054940 -0.000035282 2 16 -0.000044037 0.000084902 -0.000039385 3 16 0.000039470 0.000018337 -0.000071397 4 16 0.000067272 -0.000030837 -0.000036656 5 7 0.000051490 -0.000007926 0.000063279 6 7 -0.000070647 0.000049798 0.000050833 7 7 -0.000007745 -0.000055762 0.000040285 8 7 0.000042792 0.000072255 0.000055315 9 1 0.000007918 -0.000016554 -0.000000108 10 1 0.000001325 -0.000009679 -0.000004003 11 1 -0.000040261 -0.000015136 -0.000012586 12 1 0.000010264 -0.000034458 -0.000010294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084902 RMS 0.000043350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077961 RMS 0.000027558 Search for a local minimum. Step number 19 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 16 17 15 18 19 DE= 1.17D-06 DEPred=-1.58D-08 R=-7.39D+01 Trust test=-7.39D+01 RLast= 5.20D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00307 0.00395 0.00424 0.01035 0.01453 Eigenvalues --- 0.01886 0.03698 0.04128 0.04381 0.09951 Eigenvalues --- 0.11586 0.11588 0.11623 0.11674 0.12002 Eigenvalues --- 0.12147 0.12982 0.13352 0.15512 0.15985 Eigenvalues --- 0.15986 0.16031 0.19161 0.22630 0.25642 Eigenvalues --- 0.26766 0.44433 0.47688 0.47702 0.47722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.16756993D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05188 0.94812 Iteration 1 RMS(Cart)= 0.00079777 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21848 0.00003 -0.00007 0.00002 -0.00005 3.21842 R2 3.21811 0.00008 0.00029 -0.00001 0.00028 3.21839 R3 3.21816 0.00006 0.00025 -0.00002 0.00023 3.21839 R4 3.21858 -0.00001 -0.00017 0.00001 -0.00017 3.21841 R5 3.21858 -0.00001 -0.00018 0.00000 -0.00018 3.21841 R6 3.21823 0.00003 0.00018 -0.00003 0.00015 3.21838 R7 3.21821 0.00004 0.00019 -0.00003 0.00017 3.21838 R8 3.21850 0.00002 -0.00010 0.00002 -0.00008 3.21842 R9 1.91355 0.00001 -0.00001 0.00001 -0.00001 1.91354 R10 1.91356 0.00000 -0.00002 0.00001 -0.00001 1.91354 R11 1.91356 -0.00001 -0.00002 0.00001 -0.00002 1.91354 R12 1.91355 0.00001 -0.00002 0.00001 -0.00001 1.91354 A1 1.89859 -0.00001 -0.00028 0.00004 -0.00024 1.89834 A2 1.89868 -0.00004 -0.00037 0.00002 -0.00034 1.89833 A3 1.89873 -0.00004 -0.00041 0.00001 -0.00040 1.89833 A4 1.89866 -0.00004 -0.00035 0.00003 -0.00033 1.89834 A5 2.19781 0.00000 0.00002 -0.00002 0.00001 2.19782 A6 2.03396 0.00001 0.00028 0.00000 0.00027 2.03423 A7 2.03414 0.00000 0.00009 0.00002 0.00011 2.03424 A8 2.19791 0.00002 -0.00007 -0.00003 -0.00010 2.19781 A9 2.03408 0.00000 0.00016 -0.00002 0.00014 2.03422 A10 2.03427 -0.00002 -0.00004 0.00000 -0.00004 2.03423 A11 2.19790 0.00003 -0.00006 -0.00004 -0.00010 2.19781 A12 2.03410 -0.00001 0.00014 -0.00002 0.00012 2.03422 A13 2.03427 -0.00002 -0.00004 0.00000 -0.00004 2.03423 A14 2.19779 0.00001 0.00004 -0.00002 0.00002 2.19782 A15 2.03413 -0.00001 0.00010 0.00002 0.00011 2.03424 A16 2.03394 0.00001 0.00029 0.00000 0.00029 2.03423 D1 1.50642 0.00001 0.00020 -0.00003 0.00017 1.50659 D2 -1.42870 -0.00003 -0.00211 -0.00002 -0.00213 -1.43082 D3 -1.50585 -0.00002 -0.00077 0.00009 -0.00068 -1.50652 D4 1.42900 0.00002 0.00180 0.00011 0.00191 1.43091 D5 -1.50687 0.00001 0.00024 -0.00003 0.00021 -1.50666 D6 1.42823 0.00004 0.00257 -0.00005 0.00252 1.43075 D7 1.50617 0.00004 0.00044 0.00001 0.00045 1.50663 D8 -1.43111 0.00001 0.00020 0.00039 0.00059 -1.43052 D9 1.50607 0.00004 0.00054 0.00002 0.00057 1.50663 D10 -1.43111 0.00000 0.00020 0.00037 0.00057 -1.43054 D11 -1.50546 -0.00005 -0.00114 0.00003 -0.00111 -1.50657 D12 1.43181 -0.00002 -0.00088 -0.00035 -0.00123 1.43058 D13 -1.50671 -0.00003 0.00009 -0.00006 0.00003 -1.50668 D14 1.43045 0.00000 0.00045 -0.00041 0.00004 1.43049 D15 1.50639 0.00000 0.00023 -0.00002 0.00021 1.50660 D16 -1.42847 -0.00004 -0.00232 -0.00004 -0.00236 -1.43083 Item Value Threshold Converged? Maximum Force 0.000078 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.003066 0.000060 NO RMS Displacement 0.000798 0.000040 NO Predicted change in Energy=-2.765173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731959 -2.016604 -0.294614 2 16 0 -2.016562 0.731975 -0.294663 3 16 0 0.731968 2.016635 -0.294579 4 16 0 2.016581 -0.731918 -0.294649 5 7 0 -1.773791 -0.829021 0.341653 6 7 0 1.773783 0.829055 0.341701 7 7 0 -0.829048 1.773841 0.341663 8 7 0 0.829065 -1.773818 0.341629 9 1 0 -1.005267 2.150797 1.264819 10 1 0 2.150719 1.005205 1.264878 11 1 0 -2.150942 -1.005277 1.264722 12 1 0 1.005388 -2.151025 1.264662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033955 0.000000 3 S 4.290699 3.033936 0.000000 4 S 3.033956 4.290597 3.033938 0.000000 5 N 1.703115 1.703098 3.844655 3.844636 0.000000 6 N 3.844660 3.844619 1.703109 1.703094 3.915928 7 N 3.844703 1.703110 1.703092 3.844649 2.769012 8 N 1.703099 3.844665 3.844701 1.703115 2.769025 9 H 4.457999 2.338323 2.338312 4.457977 3.212814 10 H 4.457934 4.457920 2.338323 2.338315 4.429278 11 H 2.338338 2.338329 4.458087 4.458096 1.012604 12 H 2.338330 4.458179 4.458182 2.338339 3.213017 6 7 8 9 10 6 N 0.000000 7 N 2.768998 0.000000 8 N 2.769014 3.916021 0.000000 9 H 3.212829 1.012603 4.429408 0.000000 10 H 1.012603 3.212808 3.212807 3.357474 0.000000 11 H 4.429471 3.212933 3.212973 3.357584 4.748297 12 H 3.212969 4.429634 1.012604 4.748516 3.357615 11 12 11 H 0.000000 12 H 3.357850 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 2.078786 -0.530256 -0.250546 2 16 0 -0.530256 -2.078733 -0.250595 3 16 0 -2.078787 0.530255 -0.250512 4 16 0 0.530231 2.078741 -0.250582 5 7 0 0.999328 -1.683744 0.385721 6 7 0 -0.999329 1.683728 0.385769 7 7 0 -1.683772 -0.999346 0.385730 8 7 0 1.683780 0.999356 0.385696 9 1 0 -2.041588 -1.211755 1.308886 10 1 0 -1.211667 2.041530 1.308946 11 1 0 1.211792 -2.041750 1.308790 12 1 0 2.041835 1.211892 1.308730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587376 1.1586977 0.6117991 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3906840832 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000006 -0.000025 0.006714 Ang= -0.77 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25096024 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 -0.000006727 -0.000005827 -0.000000636 2 16 -0.000011133 0.000005815 0.000003418 3 16 0.000008777 0.000009975 0.000003801 4 16 0.000008528 -0.000011870 0.000003054 5 7 0.000018279 -0.000012277 0.000001464 6 7 -0.000016122 0.000007415 0.000002838 7 7 -0.000011452 -0.000018523 0.000001814 8 7 0.000007433 0.000016473 0.000000221 9 1 -0.000002935 0.000003568 -0.000004442 10 1 0.000004264 0.000003576 -0.000004717 11 1 0.000000258 -0.000000685 -0.000003639 12 1 0.000000830 0.000002360 -0.000003175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018523 RMS 0.000008168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009654 RMS 0.000005064 Search for a local minimum. Step number 20 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 16 17 15 18 19 20 DE= 1.77D-06 DEPred=-2.77D-07 R=-6.38D+00 Trust test=-6.38D+00 RLast= 5.06D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00306 0.00393 0.00811 0.01300 0.01583 Eigenvalues --- 0.01985 0.03697 0.04564 0.05315 0.11575 Eigenvalues --- 0.11586 0.11589 0.11653 0.12003 0.12171 Eigenvalues --- 0.12745 0.12982 0.14004 0.15325 0.15963 Eigenvalues --- 0.15986 0.16184 0.22651 0.24769 0.26101 Eigenvalues --- 0.30364 0.43253 0.47688 0.47704 0.47750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.21555 0.03103 0.75342 Iteration 1 RMS(Cart)= 0.00010805 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21842 -0.00001 -0.00002 -0.00001 -0.00003 3.21839 R2 3.21839 0.00000 0.00001 0.00001 0.00002 3.21841 R3 3.21839 0.00000 0.00002 0.00001 0.00002 3.21841 R4 3.21841 0.00000 -0.00001 -0.00001 -0.00002 3.21839 R5 3.21841 0.00000 0.00000 -0.00001 -0.00002 3.21839 R6 3.21838 0.00001 0.00003 0.00001 0.00004 3.21841 R7 3.21838 0.00001 0.00002 0.00001 0.00003 3.21841 R8 3.21842 -0.00001 -0.00002 -0.00001 -0.00003 3.21839 R9 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91354 R10 1.91354 0.00000 0.00000 0.00000 -0.00001 1.91354 R11 1.91354 0.00000 0.00000 0.00000 -0.00001 1.91354 R12 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91354 A1 1.89834 -0.00001 -0.00003 0.00000 -0.00003 1.89831 A2 1.89833 -0.00001 -0.00002 0.00000 -0.00002 1.89831 A3 1.89833 0.00000 -0.00001 0.00000 -0.00001 1.89831 A4 1.89834 -0.00001 -0.00002 0.00000 -0.00003 1.89831 A5 2.19782 0.00001 0.00001 0.00000 0.00002 2.19783 A6 2.03423 0.00000 0.00000 -0.00002 -0.00001 2.03422 A7 2.03424 -0.00001 -0.00001 0.00001 -0.00001 2.03424 A8 2.19781 0.00001 0.00003 0.00000 0.00003 2.19784 A9 2.03422 0.00000 0.00002 -0.00001 0.00000 2.03422 A10 2.03423 -0.00001 0.00000 0.00001 0.00001 2.03424 A11 2.19781 0.00001 0.00003 0.00000 0.00003 2.19784 A12 2.03422 0.00000 0.00002 -0.00002 0.00001 2.03422 A13 2.03423 -0.00001 0.00000 0.00001 0.00001 2.03424 A14 2.19782 0.00001 0.00001 0.00000 0.00002 2.19783 A15 2.03424 -0.00001 -0.00001 0.00001 -0.00001 2.03424 A16 2.03423 0.00000 0.00000 -0.00002 -0.00001 2.03422 D1 1.50659 0.00000 0.00003 0.00001 0.00003 1.50663 D2 -1.43082 0.00000 0.00000 0.00004 0.00004 -1.43078 D3 -1.50652 -0.00001 -0.00008 -0.00005 -0.00013 -1.50665 D4 1.43091 0.00000 -0.00007 -0.00009 -0.00015 1.43076 D5 -1.50666 0.00000 0.00003 0.00004 0.00007 -1.50659 D6 1.43075 0.00000 0.00006 0.00000 0.00007 1.43082 D7 1.50663 0.00000 -0.00001 -0.00001 -0.00001 1.50661 D8 -1.43052 -0.00001 -0.00030 0.00001 -0.00030 -1.43082 D9 1.50663 0.00000 -0.00001 0.00000 -0.00001 1.50662 D10 -1.43054 -0.00001 -0.00029 0.00002 -0.00027 -1.43081 D11 -1.50657 0.00000 -0.00004 -0.00004 -0.00008 -1.50665 D12 1.43058 0.00000 0.00026 -0.00006 0.00020 1.43078 D13 -1.50668 0.00000 0.00005 0.00004 0.00009 -1.50659 D14 1.43049 0.00001 0.00032 0.00002 0.00035 1.43084 D15 1.50660 0.00000 0.00002 -0.00001 0.00001 1.50661 D16 -1.43083 0.00000 0.00001 0.00003 0.00004 -1.43080 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000400 0.000060 NO RMS Displacement 0.000108 0.000040 NO Predicted change in Energy=-5.609276D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731963 -2.016582 -0.294701 2 16 0 -2.016616 0.731984 -0.294596 3 16 0 0.731970 2.016598 -0.294557 4 16 0 2.016622 -0.731970 -0.294592 5 7 0 -1.773805 -0.829059 0.341621 6 7 0 1.773797 0.829035 0.341716 7 7 0 -0.829046 1.773773 0.341724 8 7 0 0.829036 -1.773796 0.341636 9 1 0 -1.005320 2.150881 1.264803 10 1 0 2.150931 1.005302 1.264785 11 1 0 -2.150946 -1.005377 1.264678 12 1 0 1.005278 -2.150944 1.264705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033965 0.000000 3 S 4.290645 3.033967 0.000000 4 S 3.033966 4.290707 3.033967 0.000000 5 N 1.703100 1.703110 3.844658 3.844676 0.000000 6 N 3.844658 3.844677 1.703101 1.703111 3.915962 7 N 3.844639 1.703100 1.703111 3.844667 2.768990 8 N 1.703111 3.844666 3.844639 1.703100 2.768991 9 H 4.458085 2.338314 2.338335 4.458102 3.212924 10 H 4.458122 4.458118 2.338315 2.338334 4.429522 11 H 2.338314 2.338334 4.458111 4.458105 1.012599 12 H 2.338334 4.458086 4.458071 2.338313 3.212906 6 7 8 9 10 6 N 0.000000 7 N 2.768992 0.000000 8 N 2.768990 3.915926 0.000000 9 H 3.212920 1.012599 4.429468 0.000000 10 H 1.012599 3.212919 3.212943 3.357718 0.000000 11 H 4.429507 3.212933 3.212906 3.357741 4.748576 12 H 3.212912 4.429451 1.012599 4.748494 3.357739 11 12 11 H 0.000000 12 H 3.357689 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -0.356768 -2.115441 -0.250646 2 16 0 -2.115478 0.356782 -0.250541 3 16 0 0.356772 2.115457 -0.250502 4 16 0 2.115481 -0.356767 -0.250537 5 7 0 -1.595466 -1.134995 0.385676 6 7 0 1.595462 1.134969 0.385771 7 7 0 -1.134976 1.595436 0.385779 8 7 0 1.134970 -1.595461 0.385691 9 1 0 -1.376291 1.934626 1.308858 10 1 0 1.934678 1.376282 1.308840 11 1 0 -1.934680 -1.376359 1.308733 12 1 0 1.376261 -1.934696 1.308760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587232 1.1587000 0.6117949 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3890352609 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735726 -0.000008 -0.000006 0.677280 Ang= -85.26 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25095426 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000007008 -0.000001966 -0.000003356 2 16 -0.000000476 -0.000007430 -0.000004533 3 16 -0.000007137 0.000001681 -0.000003790 4 16 0.000000642 0.000007812 -0.000004497 5 7 -0.000016403 0.000019624 0.000003636 6 7 0.000016308 -0.000019274 0.000003557 7 7 0.000019347 0.000016538 0.000003977 8 7 -0.000019110 -0.000016352 0.000004059 9 1 0.000002345 0.000001723 0.000000249 10 1 0.000001205 -0.000002382 0.000000365 11 1 -0.000001541 0.000002178 0.000000236 12 1 -0.000002186 -0.000002151 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019624 RMS 0.000009056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012158 RMS 0.000004789 Search for a local minimum. Step number 21 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 16 17 15 18 19 20 21 DE= 5.98D-06 DEPred=-5.61D-09 R=-1.07D+03 Trust test=-1.07D+03 RLast= 6.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00258 0.00306 0.00393 0.00617 0.01142 Eigenvalues --- 0.02583 0.03697 0.04484 0.05722 0.10035 Eigenvalues --- 0.11587 0.11588 0.11594 0.11849 0.12004 Eigenvalues --- 0.12182 0.12982 0.13825 0.15928 0.15986 Eigenvalues --- 0.16071 0.20158 0.23055 0.25439 0.32820 Eigenvalues --- 0.39639 0.47688 0.47702 0.47735 0.66370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: -0.01684 0.19552 0.02317 0.79816 Iteration 1 RMS(Cart)= 0.00009433 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21839 0.00001 0.00001 0.00001 0.00002 3.21841 R2 3.21841 0.00000 -0.00001 0.00002 0.00001 3.21843 R3 3.21841 0.00000 -0.00001 0.00002 0.00001 3.21842 R4 3.21839 0.00001 0.00001 0.00001 0.00002 3.21841 R5 3.21839 0.00001 0.00001 0.00001 0.00002 3.21842 R6 3.21841 0.00000 -0.00001 0.00002 0.00001 3.21843 R7 3.21841 0.00000 -0.00001 0.00002 0.00001 3.21842 R8 3.21839 0.00001 0.00001 0.00001 0.00002 3.21841 R9 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 R10 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 R11 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91352 R12 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A1 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A2 1.89831 0.00001 0.00000 0.00000 -0.00001 1.89830 A3 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A4 1.89831 0.00001 0.00000 0.00000 -0.00001 1.89830 A5 2.19783 -0.00001 0.00000 -0.00001 -0.00001 2.19782 A6 2.03422 0.00000 0.00002 -0.00006 -0.00004 2.03418 A7 2.03424 0.00001 -0.00001 0.00006 0.00005 2.03428 A8 2.19784 -0.00001 0.00000 0.00000 -0.00001 2.19783 A9 2.03422 0.00000 0.00002 -0.00005 -0.00004 2.03418 A10 2.03424 0.00001 -0.00001 0.00006 0.00005 2.03429 A11 2.19784 -0.00001 0.00000 0.00000 0.00000 2.19783 A12 2.03422 0.00000 0.00002 -0.00006 -0.00004 2.03418 A13 2.03424 0.00001 -0.00001 0.00006 0.00005 2.03429 A14 2.19783 -0.00001 0.00000 -0.00001 -0.00001 2.19783 A15 2.03424 0.00001 -0.00001 0.00005 0.00005 2.03428 A16 2.03422 0.00000 0.00002 -0.00006 -0.00004 2.03418 D1 1.50663 0.00000 0.00000 0.00001 0.00001 1.50664 D2 -1.43078 0.00000 -0.00007 0.00010 0.00004 -1.43075 D3 -1.50665 0.00000 0.00004 -0.00017 -0.00013 -1.50679 D4 1.43076 0.00000 0.00010 -0.00027 -0.00017 1.43059 D5 -1.50659 0.00000 -0.00004 0.00015 0.00011 -1.50648 D6 1.43082 0.00000 0.00003 0.00005 0.00007 1.43089 D7 1.50661 0.00000 0.00001 0.00000 0.00001 1.50662 D8 -1.43082 0.00000 -0.00001 -0.00003 -0.00005 -1.43087 D9 1.50662 0.00000 0.00000 0.00000 0.00000 1.50662 D10 -1.43081 0.00000 -0.00003 -0.00001 -0.00004 -1.43085 D11 -1.50665 0.00000 0.00003 -0.00016 -0.00012 -1.50677 D12 1.43078 0.00000 0.00006 -0.00014 -0.00007 1.43071 D13 -1.50659 0.00000 -0.00004 0.00016 0.00011 -1.50648 D14 1.43084 0.00000 -0.00001 0.00015 0.00015 1.43098 D15 1.50661 0.00000 0.00001 0.00001 0.00002 1.50663 D16 -1.43080 0.00000 -0.00005 0.00009 0.00004 -1.43076 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000206 0.000060 NO RMS Displacement 0.000094 0.000040 NO Predicted change in Energy=-9.154335D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731964 -2.016539 -0.294773 2 16 0 -2.016664 0.732011 -0.294546 3 16 0 0.731970 2.016552 -0.294601 4 16 0 2.016667 -0.732006 -0.294543 5 7 0 -1.773863 -0.829073 0.341590 6 7 0 1.773852 0.829034 0.341696 7 7 0 -0.829020 1.773736 0.341767 8 7 0 0.829004 -1.773773 0.341665 9 1 0 -1.005286 2.150816 1.264853 10 1 0 2.151035 1.005410 1.264719 11 1 0 -2.150998 -1.005486 1.264626 12 1 0 1.005203 -2.150838 1.264770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033971 0.000000 3 S 4.290563 3.033981 0.000000 4 S 3.033974 4.290817 3.033977 0.000000 5 N 1.703111 1.703116 3.844675 3.844763 0.000000 6 N 3.844671 3.844767 1.703112 1.703116 3.916070 7 N 3.844579 1.703111 1.703119 3.844680 2.768997 8 N 1.703117 3.844677 3.844582 1.703110 2.769002 9 H 4.458025 2.338294 2.338371 4.458091 3.212921 10 H 4.458237 4.458225 2.338297 2.338369 4.429708 11 H 2.338293 2.338366 4.458185 4.458165 1.012594 12 H 2.338367 4.458022 4.457963 2.338290 3.212869 6 7 8 9 10 6 N 0.000000 7 N 2.769008 0.000000 8 N 2.768997 3.915847 0.000000 9 H 3.212932 1.012594 4.429366 0.000000 10 H 1.012594 3.212925 3.213044 3.357724 0.000000 11 H 4.429641 3.213000 3.212870 3.357811 4.748809 12 H 3.212868 4.429287 1.012594 4.748293 3.357802 11 12 11 H 0.000000 12 H 3.357594 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 -0.518194 -2.081745 -0.250716 2 16 0 -2.081877 0.518231 -0.250489 3 16 0 0.518200 2.081766 -0.250545 4 16 0 2.081880 -0.518219 -0.250487 5 7 0 -1.677981 -1.009120 0.385647 6 7 0 1.677975 1.009088 0.385753 7 7 0 -1.009057 1.677864 0.385823 8 7 0 1.009046 -1.677895 0.385721 9 1 0 -1.223597 2.034559 1.308909 10 1 0 2.034761 1.223748 1.308776 11 1 0 -2.034716 -1.223812 1.308682 12 1 0 1.223518 -2.034583 1.308826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587530 1.1586530 0.6117908 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3861293506 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999261 -0.000002 0.000000 0.038434 Ang= -4.41 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25096123 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -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 0.000000210 -0.000002787 0.000009360 2 16 0.000003299 -0.000002334 0.000004461 3 16 -0.000000891 0.000001345 0.000007489 4 16 -0.000002608 0.000004003 0.000004641 5 7 0.000015936 -0.000008235 -0.000011172 6 7 -0.000016361 0.000009822 -0.000011590 7 7 -0.000009338 -0.000014827 -0.000008873 8 7 0.000010515 0.000015772 -0.000008417 9 1 0.000003738 0.000005264 0.000003511 10 1 0.000002112 -0.000004339 0.000004254 11 1 -0.000003593 0.000003451 0.000003596 12 1 -0.000003018 -0.000007137 0.000002742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016361 RMS 0.000007811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010943 RMS 0.000005333 Search for a local minimum. Step number 22 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 16 17 15 18 19 20 21 22 DE= -6.97D-06 DEPred=-9.15D-10 R= 7.61D+03 TightC=F SS= 1.41D+00 RLast= 3.79D-04 DXNew= 8.4090D-02 1.1377D-03 Trust test= 7.61D+03 RLast= 3.79D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 0 0 -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00306 0.00393 0.00668 0.01264 0.01360 Eigenvalues --- 0.01677 0.03697 0.04932 0.06885 0.11570 Eigenvalues --- 0.11587 0.11589 0.11613 0.12004 0.12196 Eigenvalues --- 0.12758 0.12981 0.14024 0.15933 0.15986 Eigenvalues --- 0.16114 0.19187 0.23165 0.24980 0.27385 Eigenvalues --- 0.40524 0.47688 0.47702 0.47751 0.54419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.08254 0.10880 0.19148 0.02594 0.59123 Iteration 1 RMS(Cart)= 0.00011825 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21841 -0.00001 -0.00001 0.00000 -0.00001 3.21840 R2 3.21843 -0.00001 -0.00002 -0.00001 -0.00003 3.21840 R3 3.21842 0.00000 -0.00002 -0.00001 -0.00002 3.21840 R4 3.21841 -0.00001 -0.00001 0.00000 -0.00001 3.21840 R5 3.21842 -0.00001 -0.00001 0.00000 -0.00001 3.21840 R6 3.21843 -0.00001 -0.00002 -0.00001 -0.00003 3.21840 R7 3.21842 0.00000 -0.00002 -0.00001 -0.00002 3.21840 R8 3.21841 -0.00001 -0.00001 0.00000 -0.00001 3.21840 R9 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 R10 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 R11 1.91352 0.00000 0.00001 0.00000 0.00001 1.91354 R12 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A1 1.89831 -0.00001 0.00000 0.00000 0.00000 1.89831 A2 1.89830 0.00000 0.00001 0.00000 0.00001 1.89831 A3 1.89831 -0.00001 0.00000 0.00000 0.00000 1.89831 A4 1.89830 0.00000 0.00001 0.00000 0.00001 1.89831 A5 2.19782 0.00001 0.00001 0.00000 0.00001 2.19783 A6 2.03418 0.00001 0.00005 0.00000 0.00005 2.03423 A7 2.03428 -0.00001 -0.00005 0.00000 -0.00004 2.03424 A8 2.19783 0.00001 0.00000 0.00000 0.00001 2.19783 A9 2.03418 0.00001 0.00005 0.00000 0.00004 2.03423 A10 2.03429 -0.00001 -0.00005 0.00000 -0.00005 2.03424 A11 2.19783 0.00000 0.00000 0.00000 0.00000 2.19783 A12 2.03418 0.00001 0.00005 0.00000 0.00004 2.03422 A13 2.03429 -0.00001 -0.00005 0.00000 -0.00005 2.03424 A14 2.19783 0.00000 0.00001 0.00000 0.00001 2.19783 A15 2.03428 -0.00001 -0.00005 0.00000 -0.00004 2.03424 A16 2.03418 0.00001 0.00005 0.00000 0.00005 2.03422 D1 1.50664 0.00000 -0.00001 0.00001 -0.00001 1.50663 D2 -1.43075 0.00000 -0.00007 -0.00001 -0.00007 -1.43082 D3 -1.50679 0.00000 0.00016 0.00000 0.00017 -1.50662 D4 1.43059 0.00001 0.00022 0.00001 0.00023 1.43083 D5 -1.50648 0.00000 -0.00014 0.00000 -0.00014 -1.50662 D6 1.43089 0.00000 -0.00008 0.00001 -0.00007 1.43083 D7 1.50662 0.00000 -0.00001 -0.00001 -0.00001 1.50661 D8 -1.43087 0.00000 0.00004 -0.00001 0.00003 -1.43084 D9 1.50662 0.00000 0.00000 0.00001 0.00001 1.50663 D10 -1.43085 0.00000 0.00003 0.00000 0.00003 -1.43082 D11 -1.50677 0.00000 0.00015 0.00000 0.00015 -1.50662 D12 1.43071 0.00000 0.00011 0.00001 0.00012 1.43083 D13 -1.50648 0.00000 -0.00014 0.00000 -0.00014 -1.50662 D14 1.43098 0.00000 -0.00016 0.00000 -0.00016 1.43083 D15 1.50663 0.00000 -0.00001 -0.00001 -0.00002 1.50661 D16 -1.43076 0.00000 -0.00006 -0.00002 -0.00008 -1.43083 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000290 0.000060 NO RMS Displacement 0.000118 0.000040 NO Predicted change in Energy=-3.769411D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731961 -2.016593 -0.294680 2 16 0 -2.016604 0.731975 -0.294607 3 16 0 0.731968 2.016610 -0.294543 4 16 0 2.016611 -0.731959 -0.294602 5 7 0 -1.773794 -0.829051 0.341634 6 7 0 1.773786 0.829030 0.341726 7 7 0 -0.829048 1.773785 0.341718 8 7 0 0.829039 -1.773806 0.341633 9 1 0 -1.005342 2.150918 1.264783 10 1 0 2.150925 1.005287 1.264795 11 1 0 -2.150953 -1.005362 1.264685 12 1 0 1.005310 -2.150991 1.264681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033963 0.000000 3 S 4.290666 3.033964 0.000000 4 S 3.033964 4.290679 3.033964 0.000000 5 N 1.703105 1.703104 3.844652 3.844658 0.000000 6 N 3.844652 3.844658 1.703105 1.703103 3.915936 7 N 3.844657 1.703105 1.703104 3.844662 2.768989 8 N 1.703104 3.844662 3.844658 1.703105 2.768990 9 H 4.458117 2.338321 2.338329 4.458123 3.212933 10 H 4.458111 4.458109 2.338321 2.338329 4.429497 11 H 2.338321 2.338329 4.458110 4.458107 1.012600 12 H 2.338329 4.458121 4.458115 2.338321 3.212937 6 7 8 9 10 6 N 0.000000 7 N 2.768990 0.000000 8 N 2.768989 3.915948 0.000000 9 H 3.212939 1.012600 4.429517 0.000000 10 H 1.012600 3.212927 3.212937 3.357751 0.000000 11 H 4.429495 3.212936 3.212925 3.357757 4.748565 12 H 3.212931 4.429514 1.012600 4.748594 3.357756 11 12 11 H 0.000000 12 H 3.357747 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.474730 -2.092140 -0.250628 2 16 0 -2.092156 -0.474726 -0.250555 3 16 0 -0.474733 2.092156 -0.250491 4 16 0 2.092153 0.474741 -0.250550 5 7 0 -1.043800 -1.656550 0.385686 6 7 0 1.043804 1.656525 0.385778 7 7 0 -1.656541 1.043792 0.385770 8 7 0 1.656545 -1.043817 0.385685 9 1 0 -2.008769 1.265704 1.308834 10 1 0 1.265741 2.008725 1.308847 11 1 0 -1.265724 -2.008805 1.308737 12 1 0 2.008782 -1.265785 1.308733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587157 1.1587103 0.6117955 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3894210509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972851 0.000003 0.000000 -0.231430 Ang= 26.76 deg. Keep R1 ints in memory in canonical form, NReq=206730756. 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) = -1814.25096325 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000000419 -0.000000781 0.000000522 2 16 -0.000000449 -0.000000478 0.000000260 3 16 -0.000000429 0.000000736 0.000000401 4 16 0.000000448 0.000000468 0.000000269 5 7 -0.000000006 0.000000585 0.000000155 6 7 0.000000035 -0.000000523 0.000000152 7 7 0.000000586 0.000000009 0.000000016 8 7 -0.000000588 0.000000038 0.000000018 9 1 0.000001757 0.000000199 -0.000000382 10 1 0.000000338 -0.000001622 -0.000000452 11 1 -0.000000375 0.000001609 -0.000000510 12 1 -0.000001735 -0.000000241 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001428 RMS 0.000000674 Search for a local minimum. Step number 23 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 16 17 15 18 19 20 21 22 23 DE= -2.02D-06 DEPred=-3.77D-09 R= 5.36D+02 TightC=F SS= 1.41D+00 RLast= 4.73D-04 DXNew= 8.4090D-02 1.4175D-03 Trust test= 5.36D+02 RLast= 4.73D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 -1 -1 0 0 -1 1 -1 -1 1 -1 -1 1 0 -1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00306 0.00393 0.01118 0.01357 0.01701 Eigenvalues --- 0.02303 0.03697 0.04639 0.06763 0.11587 Eigenvalues --- 0.11588 0.11618 0.11853 0.12004 0.12170 Eigenvalues --- 0.12982 0.13623 0.14649 0.15936 0.15986 Eigenvalues --- 0.16057 0.19331 0.22698 0.25914 0.28419 Eigenvalues --- 0.41387 0.47688 0.47705 0.47743 0.93470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97289 -0.03764 0.03436 0.02804 0.00235 Iteration 1 RMS(Cart)= 0.00000952 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 3.21840 0.00000 0.00000 0.00001 0.00001 3.21841 R2 3.21840 0.00000 0.00000 0.00000 -0.00001 3.21839 R3 3.21840 0.00000 0.00000 0.00000 -0.00001 3.21839 R4 3.21840 0.00000 0.00000 0.00001 0.00001 3.21841 R5 3.21840 0.00000 0.00000 0.00001 0.00001 3.21841 R6 3.21840 0.00000 0.00000 0.00000 -0.00001 3.21839 R7 3.21840 0.00000 0.00000 0.00000 -0.00001 3.21839 R8 3.21840 0.00000 0.00000 0.00001 0.00001 3.21841 R9 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 R10 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 R11 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 R12 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A1 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A2 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A3 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A4 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A5 2.19783 0.00000 0.00000 0.00000 0.00000 2.19784 A6 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 A7 2.03424 0.00000 0.00000 -0.00001 -0.00001 2.03423 A8 2.19783 0.00000 0.00000 0.00000 0.00000 2.19784 A9 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 A10 2.03424 0.00000 0.00000 -0.00001 -0.00001 2.03423 A11 2.19783 0.00000 0.00000 0.00000 0.00000 2.19784 A12 2.03422 0.00000 0.00000 0.00000 0.00000 2.03423 A13 2.03424 0.00000 0.00000 -0.00001 -0.00001 2.03423 A14 2.19783 0.00000 0.00000 0.00000 0.00000 2.19784 A15 2.03424 0.00000 0.00000 -0.00001 -0.00001 2.03423 A16 2.03422 0.00000 0.00000 0.00000 0.00000 2.03423 D1 1.50663 0.00000 0.00000 -0.00001 -0.00001 1.50662 D2 -1.43082 0.00000 0.00000 -0.00001 0.00000 -1.43082 D3 -1.50662 0.00000 0.00001 0.00000 0.00001 -1.50661 D4 1.43083 0.00000 0.00000 -0.00001 0.00000 1.43082 D5 -1.50662 0.00000 -0.00001 0.00001 0.00000 -1.50661 D6 1.43083 0.00000 -0.00001 0.00001 0.00000 1.43082 D7 1.50661 0.00000 0.00000 0.00001 0.00001 1.50662 D8 -1.43084 0.00000 0.00001 0.00001 0.00002 -1.43082 D9 1.50663 0.00000 0.00000 -0.00001 -0.00001 1.50662 D10 -1.43082 0.00000 0.00001 0.00000 0.00001 -1.43082 D11 -1.50662 0.00000 0.00001 0.00000 0.00000 -1.50661 D12 1.43083 0.00000 0.00000 -0.00001 -0.00001 1.43082 D13 -1.50662 0.00000 -0.00001 0.00001 0.00001 -1.50661 D14 1.43083 0.00000 -0.00002 0.00001 -0.00001 1.43082 D15 1.50661 0.00000 0.00000 0.00001 0.00001 1.50662 D16 -1.43083 0.00000 0.00000 0.00001 0.00001 -1.43082 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-6.440519D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.7031 -DE/DX = 0.0 ! ! R2 R(1,8) 1.7031 -DE/DX = 0.0 ! ! R3 R(2,5) 1.7031 -DE/DX = 0.0 ! ! R4 R(2,7) 1.7031 -DE/DX = 0.0 ! ! R5 R(3,6) 1.7031 -DE/DX = 0.0 ! ! R6 R(3,7) 1.7031 -DE/DX = 0.0 ! ! R7 R(4,6) 1.7031 -DE/DX = 0.0 ! ! R8 R(4,8) 1.7031 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0126 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0126 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0126 -DE/DX = 0.0 ! ! R12 R(8,12) 1.0126 -DE/DX = 0.0 ! ! A1 A(5,1,8) 108.7653 -DE/DX = 0.0 ! ! A2 A(5,2,7) 108.7652 -DE/DX = 0.0 ! ! A3 A(6,3,7) 108.7652 -DE/DX = 0.0 ! ! A4 A(6,4,8) 108.7652 -DE/DX = 0.0 ! ! A5 A(1,5,2) 125.9266 -DE/DX = 0.0 ! ! A6 A(1,5,11) 116.5525 -DE/DX = 0.0 ! ! A7 A(2,5,11) 116.5533 -DE/DX = 0.0 ! ! A8 A(3,6,4) 125.9266 -DE/DX = 0.0 ! ! A9 A(3,6,10) 116.5525 -DE/DX = 0.0 ! ! A10 A(4,6,10) 116.5533 -DE/DX = 0.0 ! ! A11 A(2,7,3) 125.9267 -DE/DX = 0.0 ! ! A12 A(2,7,9) 116.5525 -DE/DX = 0.0 ! ! A13 A(3,7,9) 116.5533 -DE/DX = 0.0 ! ! A14 A(1,8,4) 125.9266 -DE/DX = 0.0 ! ! A15 A(1,8,12) 116.5533 -DE/DX = 0.0 ! ! A16 A(4,8,12) 116.5525 -DE/DX = 0.0 ! ! D1 D(8,1,5,2) 86.3234 -DE/DX = 0.0 ! ! D2 D(8,1,5,11) -81.9799 -DE/DX = 0.0 ! ! D3 D(5,1,8,4) -86.3229 -DE/DX = 0.0 ! ! D4 D(5,1,8,12) 81.9803 -DE/DX = 0.0 ! ! D5 D(7,2,5,1) -86.3229 -DE/DX = 0.0 ! ! D6 D(7,2,5,11) 81.9803 -DE/DX = 0.0 ! ! D7 D(5,2,7,3) 86.3225 -DE/DX = 0.0 ! ! D8 D(5,2,7,9) -81.981 -DE/DX = 0.0 ! ! D9 D(7,3,6,4) 86.3234 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -81.9801 -DE/DX = 0.0 ! ! D11 D(6,3,7,2) -86.3229 -DE/DX = 0.0 ! ! D12 D(6,3,7,9) 81.9805 -DE/DX = 0.0 ! ! D13 D(8,4,6,3) -86.3229 -DE/DX = 0.0 ! ! D14 D(8,4,6,10) 81.9805 -DE/DX = 0.0 ! ! D15 D(6,4,8,1) 86.3225 -DE/DX = 0.0 ! ! D16 D(6,4,8,12) -81.9808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.731961 -2.016593 -0.294680 2 16 0 -2.016604 0.731975 -0.294607 3 16 0 0.731968 2.016610 -0.294543 4 16 0 2.016611 -0.731959 -0.294602 5 7 0 -1.773794 -0.829051 0.341634 6 7 0 1.773786 0.829030 0.341726 7 7 0 -0.829048 1.773785 0.341718 8 7 0 0.829039 -1.773806 0.341633 9 1 0 -1.005342 2.150918 1.264783 10 1 0 2.150925 1.005287 1.264795 11 1 0 -2.150953 -1.005362 1.264685 12 1 0 1.005310 -2.150991 1.264681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033963 0.000000 3 S 4.290666 3.033964 0.000000 4 S 3.033964 4.290679 3.033964 0.000000 5 N 1.703105 1.703104 3.844652 3.844658 0.000000 6 N 3.844652 3.844658 1.703105 1.703103 3.915936 7 N 3.844657 1.703105 1.703104 3.844662 2.768989 8 N 1.703104 3.844662 3.844658 1.703105 2.768990 9 H 4.458117 2.338321 2.338329 4.458123 3.212933 10 H 4.458111 4.458109 2.338321 2.338329 4.429497 11 H 2.338321 2.338329 4.458110 4.458107 1.012600 12 H 2.338329 4.458121 4.458115 2.338321 3.212937 6 7 8 9 10 6 N 0.000000 7 N 2.768990 0.000000 8 N 2.768989 3.915948 0.000000 9 H 3.212939 1.012600 4.429517 0.000000 10 H 1.012600 3.212927 3.212937 3.357751 0.000000 11 H 4.429495 3.212936 3.212925 3.357757 4.748565 12 H 3.212931 4.429514 1.012600 4.748594 3.357756 11 12 11 H 0.000000 12 H 3.357747 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] Deg. of freedom 30 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 0.474730 -2.092140 -0.250628 2 16 0 -2.092156 -0.474726 -0.250555 3 16 0 -0.474733 2.092156 -0.250491 4 16 0 2.092153 0.474741 -0.250550 5 7 0 -1.043800 -1.656550 0.385686 6 7 0 1.043804 1.656525 0.385778 7 7 0 -1.656541 1.043792 0.385770 8 7 0 1.656545 -1.043817 0.385685 9 1 0 -2.008769 1.265704 1.308834 10 1 0 1.265741 2.008725 1.308847 11 1 0 -1.265724 -2.008805 1.308737 12 1 0 2.008782 -1.265785 1.308733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587157 1.1587103 0.6117955 ********************************************************************** 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) 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.90382 -88.90382 -88.90382 -88.90382 -14.36001 Alpha occ. eigenvalues -- -14.36000 -14.36000 -14.36000 -7.98455 -7.98452 Alpha occ. eigenvalues -- -7.98452 -7.98449 -5.95026 -5.95026 -5.95026 Alpha occ. eigenvalues -- -5.95026 -5.94562 -5.94561 -5.94561 -5.94561 Alpha occ. eigenvalues -- -5.93622 -5.93622 -5.93622 -5.93622 -0.97501 Alpha occ. eigenvalues -- -0.93861 -0.93861 -0.87933 -0.77238 -0.68700 Alpha occ. eigenvalues -- -0.68700 -0.63331 -0.53683 -0.53683 -0.52265 Alpha occ. eigenvalues -- -0.51036 -0.46197 -0.41433 -0.41433 -0.36971 Alpha occ. eigenvalues -- -0.35525 -0.29045 -0.28793 -0.28793 -0.26800 Alpha occ. eigenvalues -- -0.25394 -0.25394 -0.24987 Alpha virt. eigenvalues -- -0.02543 -0.02543 -0.00145 0.01732 0.04678 Alpha virt. eigenvalues -- 0.05629 0.05629 0.06208 0.07446 0.07446 Alpha virt. eigenvalues -- 0.07709 0.09724 0.14572 0.15143 0.18043 Alpha virt. eigenvalues -- 0.18043 0.20359 0.21961 0.22499 0.22961 Alpha virt. eigenvalues -- 0.22961 0.24505 0.26731 0.26731 0.33042 Alpha virt. eigenvalues -- 0.34900 0.36638 0.36638 0.39791 0.44902 Alpha virt. eigenvalues -- 0.44902 0.51149 0.52701 0.59224 0.60082 Alpha virt. eigenvalues -- 0.60082 0.61204 0.61205 0.62628 0.62927 Alpha virt. eigenvalues -- 0.62927 0.62981 0.68448 0.71888 0.78953 Alpha virt. eigenvalues -- 0.80957 0.83387 0.83387 0.84222 0.84222 Alpha virt. eigenvalues -- 0.84556 0.87826 0.89563 0.89838 0.91280 Alpha virt. eigenvalues -- 0.91280 0.92864 0.92864 0.92986 0.96890 Alpha virt. eigenvalues -- 0.97293 1.01643 1.01643 1.03466 1.07470 Alpha virt. eigenvalues -- 1.13857 1.13857 1.17741 1.32260 1.32604 Alpha virt. eigenvalues -- 1.32604 1.43283 1.56145 1.58898 1.59271 Alpha virt. eigenvalues -- 1.61266 1.61267 1.62204 1.62204 1.62513 Alpha virt. eigenvalues -- 1.67780 1.71254 1.71254 1.73320 1.78364 Alpha virt. eigenvalues -- 1.81170 1.83511 1.83511 1.83664 1.93840 Alpha virt. eigenvalues -- 1.93840 1.97804 2.00317 2.10647 2.10647 Alpha virt. eigenvalues -- 2.28010 2.29480 2.31392 2.31392 2.32781 Alpha virt. eigenvalues -- 2.34853 2.40224 2.40224 2.42680 2.44692 Alpha virt. eigenvalues -- 2.46865 2.46865 2.47509 2.50509 2.55273 Alpha virt. eigenvalues -- 2.55273 2.66966 2.87407 2.91738 2.91738 Alpha virt. eigenvalues -- 2.96173 3.67308 3.70471 3.70472 3.80649 Alpha virt. eigenvalues -- 3.85231 3.88499 3.88499 4.01879 4.28706 Alpha virt. eigenvalues -- 4.36730 4.36730 4.41638 7.58919 7.68873 Alpha virt. eigenvalues -- 7.68873 7.79727 17.20859 17.21132 17.22964 Alpha virt. eigenvalues -- 17.22964 17.26775 17.28336 17.28336 17.30414 Alpha virt. eigenvalues -- 17.31762 17.33418 17.33763 17.33763 35.35434 Alpha virt. eigenvalues -- 35.35631 35.36234 35.36234 188.66857 188.77908 Alpha virt. eigenvalues -- 188.77908 188.90692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.584265 -0.079613 0.014861 -0.079613 0.150754 -0.000879 2 S -0.079613 15.584267 -0.079613 0.014861 0.150762 -0.000879 3 S 0.014861 -0.079613 15.584266 -0.079613 -0.000879 0.150753 4 S -0.079613 0.014861 -0.079613 15.584267 -0.000879 0.150763 5 N 0.150754 0.150762 -0.000879 -0.000879 7.123563 0.001510 6 N -0.000879 -0.000879 0.150753 0.150763 0.001510 7.123563 7 N -0.000878 0.150753 0.150763 -0.000879 -0.045538 -0.045538 8 N 0.150763 -0.000879 -0.000878 0.150753 -0.045538 -0.045538 9 H -0.000850 -0.061970 -0.061970 -0.000850 -0.001807 -0.001807 10 H -0.000850 -0.000850 -0.061969 -0.061970 -0.000204 0.326960 11 H -0.061969 -0.061970 -0.000850 -0.000850 0.326960 -0.000204 12 H -0.061970 -0.000850 -0.000850 -0.061969 -0.001807 -0.001807 7 8 9 10 11 12 1 S -0.000878 0.150763 -0.000850 -0.000850 -0.061969 -0.061970 2 S 0.150753 -0.000879 -0.061970 -0.000850 -0.061970 -0.000850 3 S 0.150763 -0.000878 -0.061970 -0.061969 -0.000850 -0.000850 4 S -0.000879 0.150753 -0.000850 -0.061970 -0.000850 -0.061969 5 N -0.045538 -0.045538 -0.001807 -0.000204 0.326960 -0.001807 6 N -0.045538 -0.045538 -0.001807 0.326960 -0.000204 -0.001807 7 N 7.123563 0.001510 0.326961 -0.001807 -0.001807 -0.000204 8 N 0.001510 7.123563 -0.000204 -0.001807 -0.001807 0.326961 9 H 0.326961 -0.000204 0.523804 0.003890 0.003890 -0.000005 10 H -0.001807 -0.001807 0.003890 0.523804 -0.000005 0.003890 11 H -0.001807 -0.001807 0.003890 -0.000005 0.523804 0.003890 12 H -0.000204 0.326961 -0.000005 0.003890 0.003890 0.523804 Mulliken charges: 1 1 S 0.385979 2 S 0.385978 3 S 0.385979 4 S 0.385978 5 N -0.656897 6 N -0.656897 7 N -0.656897 8 N -0.656897 9 H 0.270918 10 H 0.270918 11 H 0.270918 12 H 0.270918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.385979 2 S 0.385978 3 S 0.385979 4 S 0.385978 5 N -0.385979 6 N -0.385979 7 N -0.385979 8 N -0.385979 Electronic spatial extent (au): = 1736.0139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 4.5282 Tot= 4.5282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6249 YY= -76.6249 ZZ= -70.8133 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9372 YY= -1.9372 ZZ= 3.8744 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0010 ZZZ= 21.7226 XYY= 0.0001 XXY= -0.0003 XXZ= 10.8818 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.8818 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1144.3478 YYYY= -1144.3439 ZZZZ= -147.3839 XXXY= -21.5946 XXXZ= 0.0028 YYYX= 21.5938 YYYZ= -0.0185 ZZZX= 0.0025 ZZZY= -0.0129 XXYY= -358.2484 XXZZ= -185.9584 YYZZ= -185.9573 XXYZ= -0.0052 YYXZ= 0.0017 ZZXY= -0.0002 N-N= 7.663894210509D+02 E-N=-5.839072540120D+03 KE= 1.811396739672D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-311G(d,p)\H4N4S4\SCAN-USER-1\19-Nov- 2013\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9\\S4(NH)4 Gaps Tight Optimisation 6311G\\0,1\S,-0.73196131 2,-2.016592743,-0.2946800777\S,-2.0166044062,0.731975358,-0.2946067736 \S,0.7319681386,2.0166097979,-0.2945428069\S,2.0166111308,-0.731958513 6,-0.2946018749\N,-1.7737943841,-0.8290507874,0.3416340755\N,1.7737857 524,0.8290298625,0.3417255662\N,-0.8290475904,1.7737846712,0.341717955 9\N,0.8290391798,-1.7738056303,0.3416328832\H,-1.0053421413,2.15091835 64,1.2647825421\H,2.1509251845,1.0052869654,1.264794981\H,-2.150953456 4,-1.0053616531,1.2646852638\H,1.0053101443,-2.1509912139,1.2646808453 \\Version=ES64L-G09RevD.01\State=1-A\HF=-1814.2509633\RMSD=8.641e-10\R MSF=6.826e-07\Dipole=-0.0000206,-0.0000502,1.7815404\Quadrupole=-1.440 3108,-1.4402229,2.8805338,-0.0000317,-0.0000512,-0.0001256\PG=C01 [X(H 4N4S4)]\\@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 51 minutes 32.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:22:55 2013.