Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83331/Gau-1955.inp" -scrdir="/home/scan-user-1/run/83331/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5764269.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=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=1,6=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=1,6=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; ----------------- S7NH Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.52276 -0.00325 0.41538 S 1.59965 -1.81522 -0.60243 S -0.16911 -2.38917 0.69168 S -2.06742 -1.54578 -0.39699 S -2.06335 1.551 -0.39713 S -0.16299 2.38958 0.69169 S 1.6044 1.81121 -0.60231 N -2.47193 0.00317 0.28561 H -2.91957 0.00378 1.20264 Add virtual bond connecting atoms S7 and S6 Dist= 4.28D+00. Add virtual bond connecting atoms S3 and S2 Dist= 4.28D+00. Add virtual bond connecting atoms S2 and S1 Dist= 4.30D+00. Add virtual bond connecting atoms S7 and S1 Dist= 4.30D+00. Add virtual bond connecting atoms S4 and S3 Dist= 4.43D+00. Add virtual bond connecting atoms S5 and S6 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2741 estimate D2E/DX2 ! ! R2 R(1,7) 2.2741 estimate D2E/DX2 ! ! R3 R(2,3) 2.2655 estimate D2E/DX2 ! ! R4 R(3,4) 2.3452 estimate D2E/DX2 ! ! R5 R(4,8) 1.7404 estimate D2E/DX2 ! ! R6 R(5,6) 2.3452 estimate D2E/DX2 ! ! R7 R(5,8) 1.7404 estimate D2E/DX2 ! ! R8 R(6,7) 2.2655 estimate D2E/DX2 ! ! R9 R(8,9) 1.0204 estimate D2E/DX2 ! ! A1 A(2,1,7) 105.7554 estimate D2E/DX2 ! ! A2 A(1,2,3) 105.2554 estimate D2E/DX2 ! ! A3 A(2,3,4) 106.0025 estimate D2E/DX2 ! ! A4 A(3,4,8) 109.0341 estimate D2E/DX2 ! ! A5 A(6,5,8) 109.033 estimate D2E/DX2 ! ! A6 A(5,6,7) 106.0026 estimate D2E/DX2 ! ! A7 A(1,7,6) 105.2558 estimate D2E/DX2 ! ! A8 A(4,8,5) 125.6708 estimate D2E/DX2 ! ! A9 A(4,8,9) 117.0629 estimate D2E/DX2 ! ! A10 A(5,8,9) 117.0639 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -94.3876 estimate D2E/DX2 ! ! D2 D(2,1,7,6) 94.3811 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 101.0197 estimate D2E/DX2 ! ! D4 D(2,3,4,8) -95.6918 estimate D2E/DX2 ! ! D5 D(3,4,8,5) 99.1209 estimate D2E/DX2 ! ! D6 D(3,4,8,9) -75.5374 estimate D2E/DX2 ! ! D7 D(8,5,6,7) 95.7008 estimate D2E/DX2 ! ! D8 D(6,5,8,4) -99.1282 estimate D2E/DX2 ! ! D9 D(6,5,8,9) 75.53 estimate D2E/DX2 ! ! D10 D(5,6,7,1) -101.0136 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.522764 -0.003245 0.415378 2 16 0 1.599645 -1.815218 -0.602432 3 16 0 -0.169108 -2.389166 0.691676 4 16 0 -2.067422 -1.545784 -0.396992 5 16 0 -2.063352 1.550999 -0.397127 6 16 0 -0.162987 2.389578 0.691690 7 16 0 1.604401 1.811214 -0.602313 8 7 0 -2.471930 0.003165 0.285613 9 1 0 -2.919571 0.003782 1.202638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.274056 0.000000 3 S 3.607649 2.265528 0.000000 4 S 4.910110 3.682687 2.345226 0.000000 5 S 4.910020 4.979068 4.505391 3.096786 0.000000 6 S 3.607660 4.739402 4.778748 4.505461 2.345234 7 S 2.274060 3.626435 4.739508 4.979345 3.682693 8 N 4.996384 4.546742 3.345314 1.740350 1.740362 9 H 5.498985 5.195224 3.681349 2.384561 2.384584 6 7 8 9 6 S 0.000000 7 S 2.265526 0.000000 8 N 3.345308 4.546859 0.000000 9 H 3.681283 5.195285 1.020450 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 2.522764 -0.003233 0.415378 2 16 0 1.599653 -1.815211 -0.602432 3 16 0 -0.169097 -2.389167 0.691676 4 16 0 -2.067415 -1.545793 -0.396992 5 16 0 -2.063359 1.550990 -0.397127 6 16 0 -0.162998 2.389577 0.691690 7 16 0 1.604393 1.811221 -0.602313 8 7 0 -2.471930 0.003154 0.285613 9 1 0 -2.919571 0.003769 1.202638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312720 0.6252842 0.3449981 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.8873708146 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.46D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=71318752. 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) = -2842.63618588 A.U. after 17 cycles NFock= 17 Conv=0.65D-09 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.96167 -88.96166 -88.94612 -88.94612 -88.94495 Alpha occ. eigenvalues -- -88.93752 -88.93752 -14.43598 -8.01631 -8.01629 Alpha occ. eigenvalues -- -8.00376 -8.00373 -8.00276 -7.99577 -7.99576 Alpha occ. eigenvalues -- -5.98262 -5.98262 -5.97892 -5.97890 -5.96932 Alpha occ. eigenvalues -- -5.96932 -5.96881 -5.96880 -5.96791 -5.96615 Alpha occ. eigenvalues -- -5.96614 -5.96517 -5.96080 -5.96079 -5.95801 Alpha occ. eigenvalues -- -5.95800 -5.95754 -5.95753 -5.95643 -5.94967 Alpha occ. eigenvalues -- -5.94966 -0.95105 -0.81002 -0.79552 -0.74897 Alpha occ. eigenvalues -- -0.73968 -0.66683 -0.65909 -0.61590 -0.51219 Alpha occ. eigenvalues -- -0.46648 -0.42463 -0.42068 -0.38842 -0.37582 Alpha occ. eigenvalues -- -0.37186 -0.35456 -0.32674 -0.30025 -0.28830 Alpha occ. eigenvalues -- -0.28188 -0.27721 -0.27411 -0.26965 -0.26632 Alpha virt. eigenvalues -- -0.12980 -0.11888 -0.09967 -0.09346 -0.08408 Alpha virt. eigenvalues -- -0.08271 -0.05327 0.02691 0.08803 0.21332 Alpha virt. eigenvalues -- 0.25726 0.27025 0.27096 0.29713 0.29956 Alpha virt. eigenvalues -- 0.30138 0.31211 0.31839 0.32260 0.32486 Alpha virt. eigenvalues -- 0.33469 0.34288 0.34377 0.36141 0.37536 Alpha virt. eigenvalues -- 0.39662 0.40020 0.40251 0.41089 0.41152 Alpha virt. eigenvalues -- 0.42843 0.43711 0.46533 0.47483 0.49377 Alpha virt. eigenvalues -- 0.52191 0.55849 0.56098 0.61867 0.63324 Alpha virt. eigenvalues -- 0.65131 0.65751 0.66057 0.66150 0.66415 Alpha virt. eigenvalues -- 0.66867 0.67634 0.68150 0.69687 0.70314 Alpha virt. eigenvalues -- 0.70887 0.72429 0.76381 0.76446 0.76916 Alpha virt. eigenvalues -- 0.77524 0.77925 0.78867 0.80643 0.80755 Alpha virt. eigenvalues -- 0.83707 0.84766 0.85297 0.85748 0.86326 Alpha virt. eigenvalues -- 0.89313 0.90956 0.95294 1.01571 1.02903 Alpha virt. eigenvalues -- 1.05455 1.08526 1.09622 1.10261 1.11799 Alpha virt. eigenvalues -- 1.14329 1.22630 1.54091 1.77806 2.06422 Alpha virt. eigenvalues -- 2.08995 2.20706 2.49518 2.55957 3.22405 Alpha virt. eigenvalues -- 3.70793 3.82620 3.83275 3.84299 3.85183 Alpha virt. eigenvalues -- 3.85506 3.90261 3.94250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.860355 0.115686 -0.041880 0.000133 0.000133 -0.041880 2 S 0.115686 15.844878 0.114919 -0.033455 0.002268 -0.000340 3 S -0.041880 0.114919 15.909324 0.102456 -0.001435 0.003758 4 S 0.000133 -0.033455 0.102456 15.626992 -0.043130 -0.001434 5 S 0.000133 0.002268 -0.001435 -0.043130 15.626982 0.102459 6 S -0.041880 -0.000340 0.003758 -0.001434 0.102459 15.909320 7 S 0.115683 -0.039311 -0.000340 0.002267 -0.033455 0.114920 8 N 0.000339 0.000728 -0.026661 0.158338 0.158337 -0.026660 9 H 0.000010 -0.000055 -0.000101 -0.039663 -0.039662 -0.000101 7 8 9 1 S 0.115683 0.000339 0.000010 2 S -0.039311 0.000728 -0.000055 3 S -0.000340 -0.026661 -0.000101 4 S 0.002267 0.158338 -0.039663 5 S -0.033455 0.158337 -0.039662 6 S 0.114920 -0.026660 -0.000101 7 S 15.844881 0.000728 -0.000055 8 N 0.000728 7.037517 0.338940 9 H -0.000055 0.338940 0.414787 Mulliken charges: 1 1 S -0.008579 2 S -0.005316 3 S -0.060040 4 S 0.227496 5 S 0.227503 6 S -0.060041 7 S -0.005317 8 N -0.641606 9 H 0.325900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.008579 2 S -0.005316 3 S -0.060040 4 S 0.227496 5 S 0.227503 6 S -0.060041 7 S -0.005317 8 N -0.315705 Electronic spatial extent (au): = 2978.6586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9332 Y= 0.0026 Z= 0.7734 Tot= 2.0822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.9879 YY= -100.1773 ZZ= -96.5180 XY= -0.0104 XZ= -3.3969 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2398 YY= -3.9496 ZZ= -0.2903 XY= -0.0104 XZ= -3.3969 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1916 YYY= 0.0073 ZZZ= 3.3869 XYY= -1.9782 XXY= 0.0287 XXZ= 10.1668 XZZ= -8.1391 YZZ= 0.0109 YYZ= -4.5759 XYZ= -0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1873.3167 YYYY= -1947.6075 ZZZZ= -302.4929 XXXY= -0.1140 XXXZ= -25.9346 YYYX= -0.0256 YYYZ= -0.0233 ZZZX= -14.8212 ZZZY= 0.0193 XXYY= -648.0253 XXZZ= -337.2733 YYZZ= -355.1759 XXYZ= 0.0480 YYXZ= 5.6374 ZZXY= -0.0329 N-N= 1.000887370815D+03 E-N=-8.752313615929D+03 KE= 2.832266488010D+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 -0.028974014 0.000038925 -0.034418306 2 16 -0.013632620 0.019098208 0.039151347 3 16 0.002246823 0.020567978 -0.037735511 4 16 0.020358025 0.013063908 0.027781607 5 16 0.020317872 -0.013115551 0.027789639 6 16 0.002198467 -0.020573342 -0.037737386 7 16 -0.013686306 -0.019067683 0.039148319 8 7 0.007998360 -0.000009756 -0.019956113 9 1 0.003173393 -0.000002688 -0.004023596 ------------------------------------------------------------------- Cartesian Forces: Max 0.039151347 RMS 0.022025062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036855521 RMS 0.017639633 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.00447 0.00779 0.05907 0.05981 Eigenvalues --- 0.10255 0.12397 0.13171 0.13446 0.13686 Eigenvalues --- 0.15577 0.15883 0.15988 0.16079 0.16332 Eigenvalues --- 0.23508 0.24995 0.25000 0.31243 0.31337 Eigenvalues --- 0.44266 RFO step: Lambda=-4.30898757D-02 EMin= 4.30907452D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.06250587 RMS(Int)= 0.00013544 Iteration 2 RMS(Cart)= 0.00019278 RMS(Int)= 0.00004940 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29734 -0.03617 0.00000 -0.11728 -0.11726 4.18008 R2 4.29735 -0.03617 0.00000 -0.11728 -0.11726 4.18009 R3 4.28123 -0.03686 0.00000 -0.11783 -0.11783 4.16340 R4 4.43184 -0.03238 0.00000 -0.12099 -0.12100 4.31084 R5 3.28879 -0.02771 0.00000 -0.05071 -0.05073 3.23805 R6 4.43185 -0.03238 0.00000 -0.12099 -0.12100 4.31085 R7 3.28881 -0.02771 0.00000 -0.05072 -0.05074 3.23806 R8 4.28122 -0.03686 0.00000 -0.11783 -0.11783 4.16340 R9 1.92837 -0.00501 0.00000 -0.00670 -0.00670 1.92167 A1 1.84578 0.00139 0.00000 0.00773 0.00781 1.85359 A2 1.83705 0.00143 0.00000 0.00673 0.00678 1.84383 A3 1.85009 0.00154 0.00000 0.00560 0.00558 1.85568 A4 1.90300 0.00099 0.00000 0.00381 0.00372 1.90672 A5 1.90299 0.00099 0.00000 0.00380 0.00372 1.90670 A6 1.85009 0.00154 0.00000 0.00560 0.00559 1.85568 A7 1.83706 0.00143 0.00000 0.00673 0.00678 1.84384 A8 2.19337 0.00021 0.00000 0.00101 0.00086 2.19423 A9 2.04313 -0.00020 0.00000 -0.00151 -0.00158 2.04156 A10 2.04315 -0.00020 0.00000 -0.00152 -0.00159 2.04156 D1 -1.64737 0.00165 0.00000 0.00483 0.00479 -1.64258 D2 1.64726 -0.00164 0.00000 -0.00480 -0.00477 1.64249 D3 1.76313 -0.00151 0.00000 -0.00308 -0.00307 1.76005 D4 -1.67014 0.00108 0.00000 0.00459 0.00463 -1.66550 D5 1.72999 -0.00161 0.00000 -0.01482 -0.01487 1.71512 D6 -1.31838 0.00093 0.00000 0.01175 0.01175 -1.30663 D7 1.67029 -0.00108 0.00000 -0.00463 -0.00466 1.66563 D8 -1.73011 0.00161 0.00000 0.01485 0.01490 -1.71522 D9 1.31825 -0.00092 0.00000 -0.01172 -0.01172 1.30653 D10 -1.76302 0.00151 0.00000 0.00306 0.00305 -1.75997 Item Value Threshold Converged? Maximum Force 0.036856 0.000015 NO RMS Force 0.017640 0.000010 NO Maximum Displacement 0.143227 0.000060 NO RMS Displacement 0.062645 0.000040 NO Predicted change in Energy=-2.086279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.446971 -0.003149 0.405223 2 16 0 1.551919 -1.770891 -0.578103 3 16 0 -0.173484 -2.335140 0.670337 4 16 0 -2.023675 -1.522278 -0.387923 5 16 0 -2.019693 1.527403 -0.388031 6 16 0 -0.167504 2.335564 0.670349 7 16 0 1.556537 1.766985 -0.578003 8 7 0 -2.430841 0.003117 0.278020 9 1 0 -2.867790 0.003714 1.196262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.212004 0.000000 3 S 3.517848 2.203178 0.000000 4 S 4.787851 3.589269 2.281199 0.000000 5 S 4.787790 4.865315 4.409974 3.049684 0.000000 6 S 3.517861 4.623637 4.670707 4.410017 2.281204 7 S 2.212008 3.537879 4.623716 4.865521 3.589277 8 N 4.879474 4.443245 3.273686 1.713503 1.713510 9 H 5.373312 5.082462 3.606400 2.356018 2.356030 6 7 8 9 6 S 0.000000 7 S 2.203175 0.000000 8 N 3.273671 4.443330 0.000000 9 H 3.606335 5.082500 1.016903 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 2.457026 -0.003265 0.400799 2 16 0 1.560677 -1.770968 -0.581414 3 16 0 -0.163195 -2.335146 0.669171 4 16 0 -2.014668 -1.522205 -0.386785 5 16 0 -2.010557 1.527477 -0.386893 6 16 0 -0.157019 2.335557 0.669181 7 16 0 1.565443 1.766908 -0.581316 8 7 0 -2.420940 0.003207 0.279667 9 1 0 -2.856746 0.003821 1.198451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6606408 0.6583500 0.3615820 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1025.4061111095 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.44D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000119 0.000023 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=71318752. 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) = -2842.66055534 A.U. after 15 cycles NFock= 15 Conv=0.75D-09 -V/T= 2.0035 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 -0.020868992 0.000027861 -0.026604541 2 16 -0.009302982 0.013877449 0.029760330 3 16 -0.000893769 0.015717890 -0.029777598 4 16 0.018025198 0.002379521 0.019695890 5 16 0.018015145 -0.002426092 0.019701274 6 16 -0.000931113 -0.015714854 -0.029779031 7 16 -0.009341733 -0.013856637 0.029758163 8 7 0.004215972 -0.000004623 -0.011229760 9 1 0.001082274 -0.000000515 -0.001524726 ------------------------------------------------------------------- Cartesian Forces: Max 0.029779031 RMS 0.016472833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026477969 RMS 0.012594554 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.44D-02 DEPred=-2.09D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0407D-01 Trust test= 1.17D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.543 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.81143. Iteration 1 RMS(Cart)= 0.10619243 RMS(Int)= 0.00702444 Iteration 2 RMS(Cart)= 0.00831596 RMS(Int)= 0.00026335 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00026334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18008 -0.02646 -0.21241 0.00000 -0.21230 3.96779 R2 4.18009 -0.02646 -0.21241 0.00000 -0.21229 3.96780 R3 4.16340 -0.02648 -0.21343 0.00000 -0.21339 3.95001 R4 4.31084 -0.02621 -0.21917 0.00000 -0.21922 4.09162 R5 3.23805 -0.01340 -0.09190 0.00000 -0.09203 3.14602 R6 4.31085 -0.02621 -0.21918 0.00000 -0.21923 4.09162 R7 3.23806 -0.01340 -0.09192 0.00000 -0.09205 3.14602 R8 4.16340 -0.02648 -0.21343 0.00000 -0.21340 3.95000 R9 1.92167 -0.00184 -0.01214 0.00000 -0.01214 1.90953 A1 1.85359 0.00224 0.01415 0.00000 0.01459 1.86818 A2 1.84383 0.00231 0.01228 0.00000 0.01254 1.85637 A3 1.85568 0.00270 0.01012 0.00000 0.01004 1.86571 A4 1.90672 0.00045 0.00674 0.00000 0.00626 1.91299 A5 1.90670 0.00045 0.00673 0.00000 0.00626 1.91296 A6 1.85568 0.00270 0.01012 0.00000 0.01004 1.86572 A7 1.84384 0.00231 0.01228 0.00000 0.01254 1.85638 A8 2.19423 -0.00003 0.00156 0.00000 0.00076 2.19500 A9 2.04156 -0.00008 -0.00286 0.00000 -0.00321 2.03835 A10 2.04156 -0.00008 -0.00287 0.00000 -0.00322 2.03834 D1 -1.64258 0.00224 0.00868 0.00000 0.00848 -1.63410 D2 1.64249 -0.00224 -0.00864 0.00000 -0.00844 1.63405 D3 1.76005 -0.00200 -0.00557 0.00000 -0.00551 1.75454 D4 -1.66550 0.00191 0.00839 0.00000 0.00859 -1.65691 D5 1.71512 -0.00167 -0.02693 0.00000 -0.02717 1.68795 D6 -1.30663 0.00027 0.02128 0.00000 0.02126 -1.28536 D7 1.66563 -0.00191 -0.00845 0.00000 -0.00865 1.65698 D8 -1.71522 0.00168 0.02699 0.00000 0.02722 -1.68800 D9 1.30653 -0.00027 -0.02123 0.00000 -0.02121 1.28532 D10 -1.75997 0.00200 0.00553 0.00000 0.00547 -1.75450 Item Value Threshold Converged? Maximum Force 0.026478 0.000015 NO RMS Force 0.012595 0.000010 NO Maximum Displacement 0.261551 0.000060 NO RMS Displacement 0.114181 0.000040 NO Predicted change in Energy=-2.429060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.308565 -0.002972 0.387405 2 16 0 1.464554 -1.690111 -0.534435 3 16 0 -0.181438 -2.236902 0.632138 4 16 0 -1.943859 -1.479310 -0.371842 5 16 0 -1.940034 1.484269 -0.371903 6 16 0 -0.175716 2.237348 0.632145 7 16 0 1.468923 1.686387 -0.534369 8 7 0 -2.355423 0.003028 0.264446 9 1 0 -2.773131 0.003590 1.184548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099662 0.000000 3 S 3.354169 2.090255 0.000000 4 S 4.564990 3.418794 2.165190 0.000000 5 S 4.564978 4.657717 4.236493 2.963582 0.000000 6 S 3.354189 4.413200 4.474253 4.236492 2.165192 7 S 2.099667 3.376501 4.413233 4.657803 3.418806 8 N 4.665612 4.254076 3.143039 1.664804 1.664801 9 H 5.143842 4.876629 3.470135 2.304134 2.304126 6 7 8 9 6 S 0.000000 7 S 2.090251 0.000000 8 N 3.143010 4.254107 0.000000 9 H 3.470070 4.876628 1.010479 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 2.337017 -0.007346 0.374814 2 16 0 1.486433 -1.692905 -0.543868 3 16 0 -0.156195 -2.236653 0.628853 4 16 0 -1.920950 -1.475780 -0.368522 5 16 0 -1.911625 1.487787 -0.368585 6 16 0 -0.142168 2.237579 0.628857 7 16 0 1.497069 1.683579 -0.543805 8 7 0 -2.327379 0.007312 0.269307 9 1 0 -2.741640 0.008640 1.190965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7257330 0.7194247 0.3950583 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1073.2916391661 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.35D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000218 0.000907 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=71318752. 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) = -2842.68004013 A.U. after 16 cycles NFock= 16 Conv=0.32D-09 -V/T= 2.0032 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 0.001689022 -0.000002162 -0.004967413 2 16 0.003167705 -0.000776833 0.003941546 3 16 -0.008969906 0.001621910 -0.007322275 4 16 0.009237930 -0.019938760 0.000243484 5 16 0.009289917 0.019915241 0.000243301 6 16 -0.008972540 -0.001599041 -0.007321927 7 16 0.003169871 0.000768924 0.003940877 8 7 -0.005460082 0.000006951 0.007854107 9 1 -0.003151917 0.000003770 0.003388299 ------------------------------------------------------------------- Cartesian Forces: Max 0.019938760 RMS 0.007282900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018487351 RMS 0.005987676 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00444 0.00818 0.05715 0.05784 Eigenvalues --- 0.08875 0.11359 0.12444 0.13472 0.13770 Eigenvalues --- 0.15567 0.15675 0.15963 0.15987 0.16385 Eigenvalues --- 0.23581 0.24992 0.25026 0.31326 0.33258 Eigenvalues --- 0.44316 RFO step: Lambda=-4.90593976D-03 EMin= 4.37717734D-03 Quartic linear search produced a step of -0.02249. Iteration 1 RMS(Cart)= 0.04196167 RMS(Int)= 0.00133843 Iteration 2 RMS(Cart)= 0.00126277 RMS(Int)= 0.00059716 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00059716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96779 0.00080 0.00477 -0.01461 -0.00994 3.95784 R2 3.96780 0.00080 0.00477 -0.01460 -0.00994 3.95785 R3 3.95001 0.00265 0.00480 -0.00479 -0.00003 3.94998 R4 4.09162 -0.00773 0.00493 -0.07829 -0.07331 4.01831 R5 3.14602 0.01849 0.00207 0.04734 0.04953 3.19555 R6 4.09162 -0.00772 0.00493 -0.07829 -0.07331 4.01831 R7 3.14602 0.01849 0.00207 0.04734 0.04953 3.19555 R8 3.95000 0.00265 0.00480 -0.00479 -0.00003 3.94997 R9 1.90953 0.00439 0.00027 0.00850 0.00878 1.91831 A1 1.86818 0.00360 -0.00033 0.03335 0.03186 1.90003 A2 1.85637 0.00406 -0.00028 0.03534 0.03430 1.89067 A3 1.86571 0.00562 -0.00023 0.03543 0.03477 1.90048 A4 1.91299 -0.00029 -0.00014 0.01099 0.01057 1.92356 A5 1.91296 -0.00029 -0.00014 0.01100 0.01058 1.92354 A6 1.86572 0.00562 -0.00023 0.03543 0.03476 1.90049 A7 1.85638 0.00406 -0.00028 0.03532 0.03429 1.89067 A8 2.19500 -0.00021 -0.00002 0.01305 0.01166 2.20666 A9 2.03835 0.00008 0.00007 0.00027 -0.00103 2.03732 A10 2.03834 0.00008 0.00007 0.00028 -0.00103 2.03732 D1 -1.63410 0.00397 -0.00019 0.03116 0.03152 -1.60258 D2 1.63405 -0.00397 0.00019 -0.03113 -0.03150 1.60255 D3 1.75454 -0.00344 0.00012 -0.04939 -0.04993 1.70462 D4 -1.65691 0.00381 -0.00019 0.04361 0.04358 -1.61333 D5 1.68795 -0.00166 0.00061 0.00445 0.00494 1.69289 D6 -1.28536 -0.00125 -0.00048 -0.09426 -0.09478 -1.38014 D7 1.65698 -0.00381 0.00019 -0.04364 -0.04361 1.61337 D8 -1.68800 0.00166 -0.00061 -0.00442 -0.00492 -1.69291 D9 1.28532 0.00125 0.00048 0.09429 0.09480 1.38012 D10 -1.75450 0.00344 -0.00012 0.04937 0.04990 -1.70460 Item Value Threshold Converged? Maximum Force 0.018487 0.000015 NO RMS Force 0.005988 0.000010 NO Maximum Displacement 0.086177 0.000060 NO RMS Displacement 0.041336 0.000040 NO Predicted change in Energy=-2.601787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.314815 -0.002975 0.375388 2 16 0 1.483185 -1.705532 -0.516914 3 16 0 -0.195490 -2.274695 0.590880 4 16 0 -1.937822 -1.507107 -0.356038 5 16 0 -1.933937 1.512068 -0.356068 6 16 0 -0.189656 2.275180 0.590886 7 16 0 1.487578 1.701745 -0.516880 8 7 0 -2.337500 0.003005 0.291535 9 1 0 -2.818734 0.003635 1.185342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.094401 0.000000 3 S 3.392459 2.090240 0.000000 4 S 4.569717 3.430531 2.126398 0.000000 5 S 4.569712 4.696333 4.272995 3.019178 0.000000 6 S 3.392462 4.457768 4.549880 4.272990 2.126400 7 S 2.094405 3.407281 4.457794 4.696378 3.430539 8 N 4.653074 4.262666 3.140976 1.691014 1.691013 9 H 5.197056 4.932082 3.524994 2.331136 2.331133 6 7 8 9 6 S 0.000000 7 S 2.090236 0.000000 8 N 3.140959 4.262684 0.000000 9 H 3.524961 4.932085 1.015124 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 0.000351 -2.337050 0.376494 2 16 0 -1.703399 -1.508945 -0.516809 3 16 0 -2.274971 0.170249 0.588958 4 16 0 -1.509885 1.912535 -0.360067 5 16 0 1.509293 1.912984 -0.360098 6 16 0 2.274908 0.170946 0.588961 7 16 0 1.703881 -1.508446 -0.516776 8 7 0 -0.000348 2.315163 0.287020 9 1 0 -0.000409 2.797477 1.180244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7287077 0.7049912 0.3884074 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1069.9753850164 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.34D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708268 0.001585 0.001580 0.705941 Ang= 89.81 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=71318752. 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. DSYEVD-2 returned Info= 307 IAlg= 4 N= 153 NDim= 153 NE2= 5542400 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 307 IAlg= 4 N= 153 NDim= 153 NE2= 5542400 trying DSYEV. SCF Done: E(RB3LYP) = -2842.68268841 A.U. after 15 cycles NFock= 15 Conv=0.42D-09 -V/T= 2.0032 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 0.000852318 -0.000000621 0.001007438 2 16 0.002412456 -0.000554963 -0.002074839 3 16 -0.004871391 0.000714046 0.000480039 4 16 0.002999258 -0.003365962 -0.000344758 5 16 0.003008999 0.003358406 -0.000343856 6 16 -0.004873799 -0.000700178 0.000480010 7 16 0.002413931 0.000547535 -0.002074963 8 7 -0.003179172 0.000003508 0.002558510 9 1 0.001237400 -0.000001772 0.000312416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004873799 RMS 0.002200413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003222182 RMS 0.001460888 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.65D-03 DEPred=-2.60D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7659D-01 Trust test= 1.02D+00 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00447 0.00887 0.05329 0.05433 Eigenvalues --- 0.08620 0.10985 0.12832 0.13466 0.14021 Eigenvalues --- 0.14648 0.15581 0.15873 0.15995 0.16368 Eigenvalues --- 0.23495 0.24627 0.24990 0.30467 0.31330 Eigenvalues --- 0.44412 RFO step: Lambda=-8.28377482D-04 EMin= 4.27803248D-03 Quartic linear search produced a step of 0.10368. Iteration 1 RMS(Cart)= 0.04948239 RMS(Int)= 0.00261198 Iteration 2 RMS(Cart)= 0.00201243 RMS(Int)= 0.00160586 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00160586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95784 0.00116 -0.00103 0.00998 0.00878 3.96663 R2 3.95785 0.00116 -0.00103 0.00997 0.00878 3.96663 R3 3.94998 0.00322 0.00000 0.02415 0.02410 3.97409 R4 4.01831 -0.00255 -0.00760 -0.02652 -0.03406 3.98425 R5 3.19555 0.00279 0.00514 0.01457 0.01988 3.21544 R6 4.01831 -0.00255 -0.00760 -0.02653 -0.03406 3.98425 R7 3.19555 0.00279 0.00514 0.01457 0.01988 3.21544 R8 3.94997 0.00322 0.00000 0.02416 0.02411 3.97408 R9 1.91831 -0.00031 0.00091 0.00014 0.00105 1.91936 A1 1.90003 0.00006 0.00330 0.00471 0.00650 1.90654 A2 1.89067 -0.00066 0.00356 0.00079 0.00411 1.89478 A3 1.90048 0.00156 0.00360 0.00874 0.01228 1.91275 A4 1.92356 -0.00058 0.00110 -0.00477 -0.00376 1.91981 A5 1.92354 -0.00058 0.00110 -0.00475 -0.00374 1.91981 A6 1.90049 0.00155 0.00360 0.00873 0.01226 1.91275 A7 1.89067 -0.00066 0.00356 0.00079 0.00411 1.89478 A8 2.20666 -0.00052 0.00121 -0.00648 -0.00928 2.19737 A9 2.03732 0.00023 -0.00011 -0.00217 -0.00739 2.02993 A10 2.03732 0.00023 -0.00011 -0.00217 -0.00739 2.02993 D1 -1.60258 0.00038 0.00327 0.06548 0.06889 -1.53370 D2 1.60255 -0.00038 -0.00327 -0.06536 -0.06877 1.53378 D3 1.70462 0.00008 -0.00518 0.04374 0.03762 1.74224 D4 -1.61333 -0.00046 0.00452 -0.05801 -0.05416 -1.66750 D5 1.69289 -0.00009 0.00051 -0.05985 -0.05884 1.63406 D6 -1.38014 0.00107 -0.00983 0.13595 0.12560 -1.25454 D7 1.61337 0.00045 -0.00452 0.05786 0.05401 1.66738 D8 -1.69291 0.00009 -0.00051 0.05997 0.05895 -1.63396 D9 1.38012 -0.00107 0.00983 -0.13584 -0.12549 1.25463 D10 -1.70460 -0.00008 0.00517 -0.04384 -0.03773 -1.74232 Item Value Threshold Converged? Maximum Force 0.003222 0.000015 NO RMS Force 0.001461 0.000010 NO Maximum Displacement 0.114380 0.000060 NO RMS Displacement 0.049318 0.000040 NO Predicted change in Energy=-4.547238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.368933 -0.003042 0.336997 2 16 0 1.491171 -1.713331 -0.505882 3 16 0 -0.213831 -2.214168 0.618717 4 16 0 -1.941279 -1.512874 -0.365843 5 16 0 -1.937454 1.517936 -0.365756 6 16 0 -0.208136 2.214730 0.618719 7 16 0 1.495496 1.709430 -0.505953 8 7 0 -2.393241 0.003085 0.260910 9 1 0 -2.789219 0.003558 1.196223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099048 0.000000 3 S 3.411614 2.102995 0.000000 4 S 4.620769 3.441149 2.108376 0.000000 5 S 4.620844 4.713405 4.227134 3.030812 0.000000 6 S 3.411621 4.425159 4.428901 4.227076 2.108377 7 S 2.099051 3.422764 4.425076 4.713204 3.441144 8 N 4.762785 4.315403 3.129547 1.701535 1.701536 9 H 5.229230 4.915955 3.447383 2.336369 2.336370 6 7 8 9 6 S 0.000000 7 S 2.102993 0.000000 8 N 3.129549 4.315318 0.000000 9 H 3.447431 4.915912 1.015682 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 -2.390484 -0.002721 0.338923 2 16 0 -1.518487 1.709691 -0.505630 3 16 0 0.187447 2.214660 0.615703 4 16 0 1.914700 1.517555 -0.372168 5 16 0 1.918223 -1.513255 -0.372085 6 16 0 0.192488 -2.214238 0.615698 7 16 0 -1.514516 -1.713070 -0.505706 8 7 0 2.371536 0.002696 0.253712 9 1 0 2.769306 0.003184 1.188265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7187723 0.7129922 0.3884274 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1069.1974707203 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.32D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707455 0.000447 -0.000449 0.706758 Ang= 89.94 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=71318752. 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) = -2842.68293039 A.U. after 15 cycles NFock= 15 Conv=0.53D-09 -V/T= 2.0032 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 -0.001915661 0.000003453 0.000915013 2 16 0.001449441 0.000777966 -0.001457599 3 16 -0.000907274 -0.001014533 0.000512575 4 16 0.000565911 0.000775606 0.001061045 5 16 0.000566638 -0.000778685 0.001060170 6 16 -0.000906049 0.001016918 0.000513695 7 16 0.001449528 -0.000781011 -0.001458185 8 7 -0.000388895 0.000000557 -0.000822889 9 1 0.000086359 -0.000000272 -0.000323824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915661 RMS 0.000931923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166288 RMS 0.000853647 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.42D-04 DEPred=-4.55D-04 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.1379D+00 7.4489D-01 Trust test= 5.32D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00537 0.01322 0.05493 0.05900 Eigenvalues --- 0.07093 0.10617 0.12319 0.12708 0.13458 Eigenvalues --- 0.15063 0.15589 0.15919 0.15951 0.16394 Eigenvalues --- 0.23663 0.24843 0.24995 0.30329 0.31332 Eigenvalues --- 0.44446 RFO step: Lambda=-5.91147287D-04 EMin= 4.38311692D-03 Quartic linear search produced a step of -0.31139. Iteration 1 RMS(Cart)= 0.10022164 RMS(Int)= 0.00442702 Iteration 2 RMS(Cart)= 0.00537500 RMS(Int)= 0.00122176 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00122174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96663 -0.00033 -0.00273 0.00218 -0.00057 3.96606 R2 3.96663 -0.00034 -0.00273 0.00217 -0.00057 3.96606 R3 3.97409 0.00108 -0.00751 0.02541 0.01790 3.99198 R4 3.98425 -0.00044 0.01060 -0.03798 -0.02737 3.95689 R5 3.21544 -0.00052 -0.00619 0.02165 0.01548 3.23091 R6 3.98425 -0.00044 0.01061 -0.03798 -0.02736 3.95689 R7 3.21544 -0.00052 -0.00619 0.02166 0.01548 3.23092 R8 3.97408 0.00109 -0.00751 0.02541 0.01790 3.99198 R9 1.91936 -0.00033 -0.00033 0.00096 0.00063 1.91999 A1 1.90654 0.00043 -0.00203 0.00463 0.00094 1.90748 A2 1.89478 -0.00091 -0.00128 -0.00297 -0.00617 1.88861 A3 1.91275 -0.00064 -0.00382 0.01284 0.00732 1.92008 A4 1.91981 0.00112 0.00117 0.01001 0.00941 1.92922 A5 1.91981 0.00112 0.00116 0.01003 0.00943 1.92924 A6 1.91275 -0.00064 -0.00382 0.01284 0.00733 1.92008 A7 1.89478 -0.00091 -0.00128 -0.00298 -0.00618 1.88861 A8 2.19737 -0.00016 0.00289 -0.00085 0.00218 2.19955 A9 2.02993 0.00006 0.00230 -0.00259 0.00154 2.03146 A10 2.02993 0.00006 0.00230 -0.00258 0.00154 2.03146 D1 -1.53370 -0.00217 -0.02145 -0.07567 -0.09569 -1.62939 D2 1.53378 0.00216 0.02141 0.07550 0.09548 1.62926 D3 1.74224 -0.00107 -0.01172 -0.07056 -0.08349 1.65875 D4 -1.66750 0.00051 0.01687 0.07287 0.09122 -1.57627 D5 1.63406 -0.00022 0.01832 0.07746 0.09456 1.72862 D6 -1.25454 -0.00004 -0.03911 0.10668 0.06774 -1.18680 D7 1.66738 -0.00051 -0.01682 -0.07264 -0.09096 1.57642 D8 -1.63396 0.00022 -0.01836 -0.07765 -0.09480 -1.72876 D9 1.25463 0.00003 0.03907 -0.10688 -0.06798 1.18666 D10 -1.74232 0.00107 0.01175 0.07075 0.08370 -1.65862 Item Value Threshold Converged? Maximum Force 0.002166 0.000015 NO RMS Force 0.000854 0.000010 NO Maximum Displacement 0.247835 0.000060 NO RMS Displacement 0.101386 0.000040 NO Predicted change in Energy=-3.717083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.259101 -0.002898 0.436959 2 16 0 1.489691 -1.713566 -0.504514 3 16 0 -0.244771 -2.317707 0.539120 4 16 0 -1.948640 -1.521098 -0.381010 5 16 0 -1.944616 1.525992 -0.381119 6 16 0 -0.238815 2.318325 0.539126 7 16 0 1.494193 1.709849 -0.504402 8 7 0 -2.335631 0.002984 0.290238 9 1 0 -2.658071 0.003443 1.253733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.098749 0.000000 3 S 3.411474 2.112467 0.000000 4 S 4.547426 3.445928 2.093895 0.000000 5 S 4.547306 4.722756 4.302364 3.047093 0.000000 6 S 3.411465 4.509219 4.636035 4.302478 2.093896 7 S 2.098749 3.423418 4.509340 4.723065 3.445927 8 N 4.597078 4.267466 3.133567 1.709725 1.709728 9 H 4.984549 4.821149 3.423803 2.345187 2.345189 6 7 8 9 6 S 0.000000 7 S 2.112466 0.000000 8 N 3.133590 4.267599 0.000000 9 H 3.423761 4.821219 1.016016 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 0.001474 -2.306657 0.418878 2 16 0 -1.710676 -1.530442 -0.514277 3 16 0 -2.318142 0.191516 0.547965 4 16 0 -1.524816 1.906723 -0.353753 5 16 0 1.522276 1.908557 -0.353865 6 16 0 2.317892 0.194470 0.547969 7 16 0 1.712741 -1.528366 -0.514170 8 7 0 -0.001476 2.289392 0.321644 9 1 0 -0.001629 2.601437 1.288555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7347870 0.6902347 0.3845131 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1066.9000300910 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.32D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707283 0.001011 -0.001006 -0.706929 Ang= 89.97 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=71318752. 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) = -2842.68260606 A.U. after 15 cycles NFock= 15 Conv=0.34D-09 -V/T= 2.0032 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 -0.000101868 0.000000196 -0.000272050 2 16 0.000098464 0.000564107 -0.000179401 3 16 0.002071465 0.000839062 0.001097307 4 16 -0.001799517 0.004402370 0.000202516 5 16 -0.001815351 -0.004393633 0.000203641 6 16 0.002068614 -0.000845648 0.001095993 7 16 0.000095331 -0.000566820 -0.000178814 8 7 0.000304687 -0.000001057 -0.001214178 9 1 -0.000921825 0.000001425 -0.000755015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004402370 RMS 0.001509101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004203890 RMS 0.001648274 Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 3.24D-04 DEPred=-3.72D-04 R=-8.73D-01 Trust test=-8.73D-01 RLast= 2.81D-01 DXMaxT set to 3.72D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65718. Iteration 1 RMS(Cart)= 0.06702758 RMS(Int)= 0.00187558 Iteration 2 RMS(Cart)= 0.00229135 RMS(Int)= 0.00026117 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00026116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96606 -0.00126 0.00037 0.00000 0.00038 3.96645 R2 3.96606 -0.00126 0.00038 0.00000 0.00039 3.96645 R3 3.99198 -0.00006 -0.01176 0.00000 -0.01176 3.98023 R4 3.95689 0.00208 0.01798 0.00000 0.01798 3.97487 R5 3.23091 -0.00420 -0.01017 0.00000 -0.01019 3.22073 R6 3.95689 0.00208 0.01798 0.00000 0.01798 3.97487 R7 3.23092 -0.00420 -0.01017 0.00000 -0.01019 3.22073 R8 3.99198 -0.00006 -0.01176 0.00000 -0.01176 3.98022 R9 1.91999 -0.00042 -0.00041 0.00000 -0.00041 1.91958 A1 1.90748 -0.00153 -0.00062 0.00000 -0.00012 1.90736 A2 1.88861 -0.00073 0.00405 0.00000 0.00449 1.89310 A3 1.92008 0.00099 -0.00481 0.00000 -0.00447 1.91561 A4 1.92922 0.00008 -0.00619 0.00000 -0.00579 1.92342 A5 1.92924 0.00007 -0.00620 0.00000 -0.00580 1.92343 A6 1.92008 0.00099 -0.00481 0.00000 -0.00447 1.91561 A7 1.88861 -0.00073 0.00406 0.00000 0.00450 1.89311 A8 2.19955 -0.00211 -0.00143 0.00000 -0.00116 2.19839 A9 2.03146 0.00099 -0.00101 0.00000 -0.00108 2.03038 A10 2.03146 0.00099 -0.00101 0.00000 -0.00108 2.03038 D1 -1.62939 0.00059 0.06289 0.00000 0.06258 -1.56681 D2 1.62926 -0.00059 -0.06275 0.00000 -0.06244 1.56683 D3 1.65875 0.00142 0.05487 0.00000 0.05521 1.71396 D4 -1.57627 -0.00216 -0.05995 0.00000 -0.06025 -1.63653 D5 1.72862 -0.00143 -0.06214 0.00000 -0.06192 1.66670 D6 -1.18680 -0.00087 -0.04452 0.00000 -0.04452 -1.23133 D7 1.57642 0.00216 0.05978 0.00000 0.06008 1.63651 D8 -1.72876 0.00143 0.06230 0.00000 0.06207 -1.66669 D9 1.18666 0.00088 0.04467 0.00000 0.04468 1.23134 D10 -1.65862 -0.00142 -0.05501 0.00000 -0.05535 -1.71397 Item Value Threshold Converged? Maximum Force 0.004204 0.000015 NO RMS Force 0.001648 0.000010 NO Maximum Displacement 0.165866 0.000060 NO RMS Displacement 0.066794 0.000040 NO Predicted change in Energy=-1.205079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.333006 -0.002994 0.371589 2 16 0 1.491014 -1.713721 -0.505944 3 16 0 -0.224432 -2.251023 0.591698 4 16 0 -1.943859 -1.515790 -0.371283 5 16 0 -1.939965 1.520794 -0.371263 6 16 0 -0.218644 2.251604 0.591702 7 16 0 1.495401 1.709883 -0.505952 8 7 0 -2.374237 0.003051 0.271099 9 1 0 -2.745843 0.003521 1.216484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.098952 0.000000 3 S 3.412121 2.106245 0.000000 4 S 4.596953 3.443205 2.103409 0.000000 5 S 4.596960 4.717186 4.254051 3.036586 0.000000 6 S 3.412123 4.455510 4.502632 4.254052 2.103410 7 S 2.098954 3.423607 4.455495 4.717161 3.443201 8 N 4.708319 4.300147 3.131341 1.704335 1.704336 9 H 5.148650 4.885349 3.439599 2.339335 2.339336 6 7 8 9 6 S 0.000000 7 S 2.106243 0.000000 8 N 3.131350 4.300137 0.000000 9 H 3.439617 4.885346 1.015797 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 -0.000876 -2.362943 0.366524 2 16 0 -1.712372 -1.520398 -0.508975 3 16 0 -2.251242 0.191900 0.592807 4 16 0 -1.517581 1.914319 -0.366016 5 16 0 1.519005 1.913201 -0.366001 6 16 0 2.251390 0.190228 0.592804 7 16 0 1.711234 -1.521655 -0.508989 8 7 0 0.000867 2.344532 0.277407 9 1 0 0.000998 2.713854 1.223686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7200928 0.7084738 0.3868962 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.2406372773 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707640 0.000327 -0.000326 -0.706573 Ang= 89.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000965 -0.000001 0.000505 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68305205 A.U. after 12 cycles NFock= 12 Conv=0.40D-09 -V/T= 2.0032 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 -0.001352522 0.000001909 0.000490926 2 16 0.000987770 0.000753717 -0.000977345 3 16 0.000094586 -0.000318197 0.000660467 4 16 -0.000244303 0.001985566 0.000795359 5 16 -0.000249664 -0.001985397 0.000795003 6 16 0.000095167 0.000317230 0.000660844 7 16 0.000986559 -0.000756033 -0.000977564 8 7 -0.000069816 0.000000857 -0.000953480 9 1 -0.000247776 0.000000347 -0.000494209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985566 RMS 0.000831179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820024 RMS 0.000764407 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 6 5 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01117 0.02057 0.05351 0.05697 Eigenvalues --- 0.07639 0.10126 0.12211 0.12581 0.13455 Eigenvalues --- 0.14870 0.15584 0.15929 0.16069 0.16376 Eigenvalues --- 0.24018 0.24964 0.24994 0.31275 0.31331 Eigenvalues --- 0.44359 RFO step: Lambda=-1.37484597D-04 EMin= 4.43938720D-03 Quartic linear search produced a step of -0.00072. Iteration 1 RMS(Cart)= 0.01279318 RMS(Int)= 0.00014387 Iteration 2 RMS(Cart)= 0.00012909 RMS(Int)= 0.00003833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96645 -0.00069 0.00000 -0.00428 -0.00429 3.96216 R2 3.96645 -0.00069 0.00000 -0.00428 -0.00429 3.96216 R3 3.98023 0.00066 0.00000 0.00486 0.00485 3.98508 R4 3.97487 0.00037 0.00001 0.00424 0.00425 3.97912 R5 3.22073 -0.00182 0.00000 -0.00426 -0.00426 3.21647 R6 3.97487 0.00037 0.00001 0.00424 0.00425 3.97912 R7 3.22073 -0.00182 0.00000 -0.00427 -0.00426 3.21647 R8 3.98022 0.00066 0.00000 0.00486 0.00485 3.98507 R9 1.91958 -0.00037 0.00000 -0.00086 -0.00086 1.91872 A1 1.90736 -0.00031 0.00000 -0.00523 -0.00533 1.90203 A2 1.89310 -0.00086 0.00000 -0.00915 -0.00919 1.88391 A3 1.91561 -0.00010 0.00000 -0.00128 -0.00130 1.91431 A4 1.92342 0.00075 0.00000 0.00625 0.00624 1.92967 A5 1.92343 0.00074 0.00000 0.00625 0.00624 1.92967 A6 1.91561 -0.00010 0.00000 -0.00128 -0.00130 1.91431 A7 1.89311 -0.00086 0.00000 -0.00915 -0.00920 1.88391 A8 2.19839 -0.00080 0.00000 -0.00203 -0.00208 2.19631 A9 2.03038 0.00036 0.00000 0.00335 0.00326 2.03364 A10 2.03038 0.00036 0.00000 0.00335 0.00326 2.03364 D1 -1.56681 -0.00124 0.00002 -0.01942 -0.01937 -1.58618 D2 1.56683 0.00124 -0.00002 0.01939 0.01933 1.58616 D3 1.71396 -0.00018 0.00002 -0.00013 -0.00017 1.71379 D4 -1.63653 -0.00042 -0.00002 0.00242 0.00238 -1.63414 D5 1.66670 -0.00062 -0.00002 -0.00729 -0.00730 1.65940 D6 -1.23133 -0.00032 -0.00002 -0.03108 -0.03110 -1.26243 D7 1.63651 0.00042 0.00002 -0.00238 -0.00234 1.63417 D8 -1.66669 0.00062 0.00002 0.00725 0.00727 -1.65942 D9 1.23134 0.00032 0.00002 0.03104 0.03107 1.26241 D10 -1.71397 0.00018 -0.00002 0.00016 0.00020 -1.71377 Item Value Threshold Converged? Maximum Force 0.001820 0.000015 NO RMS Force 0.000764 0.000010 NO Maximum Displacement 0.047384 0.000060 NO RMS Displacement 0.012783 0.000040 NO Predicted change in Energy=-6.881707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.325581 -0.002984 0.379082 2 16 0 1.495935 -1.708624 -0.514543 3 16 0 -0.215982 -2.253096 0.589982 4 16 0 -1.940800 -1.512996 -0.364509 5 16 0 -1.936891 1.517966 -0.364523 6 16 0 -0.210193 2.253644 0.589988 7 16 0 1.500335 1.704800 -0.514523 8 7 0 -2.374627 0.003050 0.276184 9 1 0 -2.770918 0.003565 1.210994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.096684 0.000000 3 S 3.401033 2.108811 0.000000 4 S 4.586401 3.445567 2.105659 0.000000 5 S 4.586383 4.713563 4.253647 3.030964 0.000000 6 S 3.401029 4.453137 4.506744 4.253663 2.105659 7 S 2.096685 3.413426 4.453158 4.713611 3.445567 8 N 4.701338 4.305383 3.138217 1.702083 1.702084 9 H 5.163954 4.910713 3.464949 2.339073 2.339073 6 7 8 9 6 S 0.000000 7 S 2.108810 0.000000 8 N 3.138220 4.305404 0.000000 9 H 3.464942 4.910724 1.015341 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 0.002200 -2.351568 0.378761 2 16 0 -1.705278 -1.525459 -0.514631 3 16 0 -2.253547 0.184935 0.590374 4 16 0 -1.517279 1.911659 -0.363635 5 16 0 1.513684 1.914478 -0.363651 6 16 0 2.253195 0.189150 0.590375 7 16 0 1.708147 -1.522283 -0.514615 8 7 0 -0.002199 2.348670 0.277179 9 1 0 -0.002562 2.744700 1.212100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7207596 0.7091990 0.3875048 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.6198013276 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 0.000001 -0.000653 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=71318752. 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) = -2842.68312225 A.U. after 13 cycles NFock= 13 Conv=0.78D-09 -V/T= 2.0032 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 -0.000150572 0.000000480 -0.000206642 2 16 0.000152236 0.000338889 0.000003359 3 16 -0.000177829 -0.000082233 0.000141413 4 16 -0.000132925 0.000655540 0.000286337 5 16 -0.000135122 -0.000654405 0.000286586 6 16 -0.000178081 0.000082984 0.000141143 7 16 0.000151215 -0.000340206 0.000003552 8 7 0.000342453 -0.000000890 -0.000669307 9 1 0.000128623 -0.000000160 0.000013559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669307 RMS 0.000278815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756022 RMS 0.000231567 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 DE= -7.02D-05 DEPred=-6.88D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 6.2638D-01 1.7129D-01 Trust test= 1.02D+00 RLast= 5.71D-02 DXMaxT set to 3.72D-01 ITU= 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00445 0.01168 0.02046 0.05357 0.05881 Eigenvalues --- 0.07939 0.10034 0.12598 0.12663 0.13457 Eigenvalues --- 0.15381 0.15580 0.15599 0.15941 0.16373 Eigenvalues --- 0.24068 0.24995 0.25091 0.29459 0.31331 Eigenvalues --- 0.44381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.17970733D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01801 -0.01801 Iteration 1 RMS(Cart)= 0.00211346 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96216 -0.00029 -0.00008 -0.00204 -0.00212 3.96004 R2 3.96216 -0.00029 -0.00008 -0.00205 -0.00212 3.96004 R3 3.98508 0.00013 0.00009 0.00076 0.00085 3.98592 R4 3.97912 -0.00006 0.00008 -0.00033 -0.00026 3.97886 R5 3.21647 -0.00076 -0.00008 -0.00244 -0.00251 3.21396 R6 3.97912 -0.00006 0.00008 -0.00034 -0.00026 3.97886 R7 3.21647 -0.00076 -0.00008 -0.00244 -0.00251 3.21396 R8 3.98507 0.00013 0.00009 0.00076 0.00085 3.98592 R9 1.91872 -0.00004 -0.00002 -0.00004 -0.00006 1.91866 A1 1.90203 -0.00013 -0.00010 -0.00063 -0.00073 1.90130 A2 1.88391 0.00004 -0.00017 0.00045 0.00028 1.88419 A3 1.91431 -0.00020 -0.00002 -0.00068 -0.00071 1.91360 A4 1.92967 0.00004 0.00011 0.00002 0.00014 1.92980 A5 1.92967 0.00004 0.00011 0.00002 0.00013 1.92980 A6 1.91431 -0.00020 -0.00002 -0.00069 -0.00071 1.91360 A7 1.88391 0.00005 -0.00017 0.00045 0.00029 1.88420 A8 2.19631 0.00017 -0.00004 0.00056 0.00052 2.19683 A9 2.03364 -0.00009 0.00006 -0.00064 -0.00059 2.03305 A10 2.03364 -0.00009 0.00006 -0.00064 -0.00059 2.03305 D1 -1.58618 0.00001 -0.00035 -0.00061 -0.00096 -1.58714 D2 1.58616 -0.00001 0.00035 0.00075 0.00110 1.58726 D3 1.71379 0.00008 0.00000 -0.00038 -0.00039 1.71340 D4 -1.63414 0.00003 0.00004 0.00095 0.00099 -1.63315 D5 1.65940 0.00007 -0.00013 0.00137 0.00124 1.66063 D6 -1.26243 0.00010 -0.00056 0.00549 0.00493 -1.25750 D7 1.63417 -0.00003 -0.00004 -0.00113 -0.00117 1.63300 D8 -1.65942 -0.00007 0.00013 -0.00122 -0.00109 -1.66050 D9 1.26241 -0.00010 0.00056 -0.00534 -0.00478 1.25762 D10 -1.71377 -0.00008 0.00000 0.00025 0.00025 -1.71352 Item Value Threshold Converged? Maximum Force 0.000756 0.000015 NO RMS Force 0.000232 0.000010 NO Maximum Displacement 0.008775 0.000060 NO RMS Displacement 0.002114 0.000040 NO Predicted change in Energy=-3.519164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.324105 -0.002982 0.379977 2 16 0 1.495239 -1.707322 -0.514218 3 16 0 -0.217035 -2.253370 0.589829 4 16 0 -1.940939 -1.511952 -0.364991 5 16 0 -1.937141 1.517042 -0.364873 6 16 0 -0.211239 2.253943 0.589831 7 16 0 1.499525 1.703383 -0.514318 8 7 0 -2.373800 0.003065 0.275255 9 1 0 -2.766274 0.003520 1.211640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095561 0.000000 3 S 3.400835 2.109259 0.000000 4 S 4.585037 3.444961 2.105523 0.000000 5 S 4.585138 4.711695 4.252791 3.028997 0.000000 6 S 3.400841 4.452260 4.507317 4.252707 2.105521 7 S 2.095561 3.410707 4.452147 4.711419 3.444957 8 N 4.699075 4.303272 3.137210 1.700753 1.700753 9 H 5.157874 4.905717 3.461043 2.337435 2.337435 6 7 8 9 6 S 0.000000 7 S 2.109259 0.000000 8 N 3.137209 4.303155 0.000000 9 H 3.461106 4.905660 1.015309 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 -0.012027 -2.350806 0.379041 2 16 0 -1.713179 -1.514929 -0.514699 3 16 0 -2.252665 0.198821 0.590284 4 16 0 -1.504648 1.920394 -0.363595 5 16 0 1.524310 1.904993 -0.363482 6 16 0 2.254594 0.175759 0.590277 7 16 0 1.697485 -1.532279 -0.514806 8 7 0 0.012016 2.347098 0.276886 9 1 0 0.013974 2.739056 1.213486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7211362 0.7095973 0.3877352 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.9161602628 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000002 -0.000001 0.003026 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68312585 A.U. after 10 cycles NFock= 10 Conv=0.83D-09 -V/T= 2.0032 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 0.000016145 -0.000001283 -0.000017320 2 16 0.000077168 0.000019745 -0.000053381 3 16 -0.000090674 -0.000018797 0.000075339 4 16 -0.000022581 -0.000002417 -0.000009842 5 16 -0.000020086 -0.000002405 -0.000011514 6 16 -0.000089232 0.000017583 0.000077495 7 16 0.000078816 -0.000015585 -0.000054459 8 7 0.000073790 0.000003094 -0.000029467 9 1 -0.000023347 0.000000065 0.000023148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090674 RMS 0.000045649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108554 RMS 0.000034816 Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 DE= -3.60D-06 DEPred=-3.52D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-03 DXNew= 6.2638D-01 2.6916D-02 Trust test= 1.02D+00 RLast= 8.97D-03 DXMaxT set to 3.72D-01 ITU= 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00445 0.01192 0.02094 0.05352 0.06027 Eigenvalues --- 0.07917 0.09848 0.12457 0.12605 0.13457 Eigenvalues --- 0.14733 0.15580 0.15721 0.15940 0.16373 Eigenvalues --- 0.23729 0.24658 0.24998 0.29849 0.31331 Eigenvalues --- 0.44463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.00942191D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01306 -0.01216 -0.00090 Iteration 1 RMS(Cart)= 0.00077038 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96004 0.00000 -0.00003 0.00004 0.00001 3.96005 R2 3.96004 0.00000 -0.00003 0.00005 0.00002 3.96006 R3 3.98592 0.00011 0.00002 0.00083 0.00084 3.98677 R4 3.97886 0.00000 0.00000 -0.00003 -0.00003 3.97883 R5 3.21396 -0.00001 -0.00004 -0.00011 -0.00014 3.21381 R6 3.97886 0.00000 0.00000 -0.00001 -0.00001 3.97884 R7 3.21396 -0.00001 -0.00004 -0.00011 -0.00015 3.21381 R8 3.98592 0.00011 0.00002 0.00082 0.00083 3.98676 R9 1.91866 0.00003 0.00000 0.00006 0.00006 1.91872 A1 1.90130 0.00002 -0.00001 0.00013 0.00012 1.90141 A2 1.88419 0.00000 0.00000 0.00005 0.00005 1.88424 A3 1.91360 -0.00003 -0.00001 -0.00024 -0.00025 1.91335 A4 1.92980 -0.00002 0.00001 -0.00020 -0.00020 1.92961 A5 1.92980 -0.00002 0.00001 -0.00020 -0.00019 1.92961 A6 1.91360 -0.00003 -0.00001 -0.00022 -0.00023 1.91337 A7 1.88420 0.00000 0.00000 0.00001 0.00001 1.88420 A8 2.19683 0.00004 0.00000 0.00019 0.00019 2.19702 A9 2.03305 -0.00002 0.00000 -0.00002 -0.00003 2.03302 A10 2.03305 -0.00002 0.00000 -0.00003 -0.00003 2.03302 D1 -1.58714 0.00003 -0.00003 0.00020 0.00017 -1.58696 D2 1.58726 -0.00003 0.00003 -0.00101 -0.00098 1.58628 D3 1.71340 0.00002 -0.00001 0.00081 0.00081 1.71421 D4 -1.63315 -0.00001 0.00002 0.00002 0.00004 -1.63311 D5 1.66063 0.00002 0.00001 -0.00055 -0.00054 1.66009 D6 -1.25750 -0.00001 0.00004 -0.00128 -0.00124 -1.25874 D7 1.63300 0.00002 -0.00002 0.00101 0.00099 1.63399 D8 -1.66050 -0.00002 -0.00001 -0.00032 -0.00033 -1.66083 D9 1.25762 0.00001 -0.00003 0.00041 0.00037 1.25800 D10 -1.71352 -0.00002 0.00000 -0.00003 -0.00003 -1.71355 Item Value Threshold Converged? Maximum Force 0.000109 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.001571 0.000060 NO RMS Displacement 0.000770 0.000040 NO Predicted change in Energy=-1.585858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.324791 -0.002986 0.379226 2 16 0 1.495028 -1.707060 -0.514659 3 16 0 -0.217109 -2.253023 0.590496 4 16 0 -1.941192 -1.512302 -0.364505 5 16 0 -1.936770 1.516703 -0.365157 6 16 0 -0.211359 2.253467 0.590523 7 16 0 1.499956 1.703798 -0.514059 8 7 0 -2.373800 0.002975 0.275097 9 1 0 -2.767106 0.003753 1.211168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095568 0.000000 3 S 3.401259 2.109706 0.000000 4 S 4.585824 3.445009 2.105506 0.000000 5 S 4.585243 4.710863 4.252216 3.029008 0.000000 6 S 3.401217 4.451849 4.506494 4.252695 2.105514 7 S 2.095571 3.410862 4.452504 4.712448 3.445034 8 N 4.699748 4.302994 3.136928 1.700677 1.700674 9 H 5.159416 4.906235 3.461323 2.337370 2.337365 6 7 8 9 6 S 0.000000 7 S 2.109701 0.000000 8 N 3.136935 4.303667 0.000000 9 H 3.460962 4.906565 1.015342 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 0.073153 -2.350229 0.378535 2 16 0 -1.656911 -1.575725 -0.515014 3 16 0 -2.258029 0.117376 0.590845 4 16 0 -1.573546 1.864938 -0.363443 5 16 0 1.454014 1.958622 -0.364088 6 16 0 2.246283 0.257585 0.590884 7 16 0 1.752317 -1.470180 -0.514404 8 7 0 -0.073068 2.346132 0.276341 9 1 0 -0.085020 2.738871 1.212574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7209848 0.7096634 0.3877309 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8828385664 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.000014 0.000008 -0.018117 Ang= 2.08 deg. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68312650 A.U. after 10 cycles NFock= 10 Conv=0.53D-09 -V/T= 2.0032 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 -0.000008933 0.000005869 -0.000021892 2 16 0.000019063 -0.000002455 -0.000004559 3 16 -0.000021891 0.000006336 0.000017370 4 16 0.000016501 -0.000008582 -0.000010487 5 16 0.000001501 0.000034641 -0.000000907 6 16 -0.000029477 -0.000000430 0.000005921 7 16 0.000010274 -0.000022353 0.000001543 8 7 0.000016365 -0.000013151 0.000016815 9 1 -0.000003404 0.000000126 -0.000003803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034641 RMS 0.000014562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024099 RMS 0.000014825 Search for a local minimum. Step number 10 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 DE= -6.50D-07 DEPred=-1.59D-07 R= 4.10D+00 Trust test= 4.10D+00 RLast= 2.53D-03 DXMaxT set to 3.72D-01 ITU= 0 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00577 0.01180 0.02009 0.05346 0.05713 Eigenvalues --- 0.07155 0.08846 0.11982 0.12799 0.13670 Eigenvalues --- 0.14556 0.15582 0.15880 0.15944 0.16377 Eigenvalues --- 0.22893 0.24667 0.25454 0.30750 0.31360 Eigenvalues --- 0.44514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.58392546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06425 -0.01390 -0.05122 0.00087 Iteration 1 RMS(Cart)= 0.00213204 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96005 -0.00001 -0.00010 -0.00004 -0.00014 3.95991 R2 3.96006 -0.00001 -0.00010 -0.00006 -0.00016 3.95990 R3 3.98677 0.00001 0.00009 0.00091 0.00100 3.98777 R4 3.97883 -0.00001 -0.00002 -0.00015 -0.00017 3.97866 R5 3.21381 0.00001 -0.00013 -0.00009 -0.00022 3.21360 R6 3.97884 -0.00002 -0.00002 -0.00024 -0.00025 3.97859 R7 3.21381 0.00002 -0.00013 -0.00007 -0.00020 3.21361 R8 3.98676 0.00002 0.00009 0.00096 0.00105 3.98780 R9 1.91872 0.00000 0.00000 0.00005 0.00005 1.91877 A1 1.90141 0.00002 -0.00002 0.00023 0.00020 1.90162 A2 1.88424 -0.00002 0.00002 -0.00007 -0.00005 1.88419 A3 1.91335 -0.00002 -0.00005 -0.00027 -0.00032 1.91303 A4 1.92961 0.00000 -0.00001 -0.00024 -0.00025 1.92935 A5 1.92961 -0.00002 -0.00001 -0.00028 -0.00029 1.92932 A6 1.91337 -0.00002 -0.00005 -0.00037 -0.00042 1.91295 A7 1.88420 0.00002 0.00002 0.00010 0.00012 1.88433 A8 2.19702 0.00002 0.00004 0.00024 0.00028 2.19730 A9 2.03302 -0.00001 -0.00003 -0.00003 -0.00006 2.03296 A10 2.03302 -0.00001 -0.00003 -0.00001 -0.00004 2.03298 D1 -1.58696 0.00002 -0.00002 0.00260 0.00258 -1.58438 D2 1.58628 0.00000 -0.00002 0.00114 0.00111 1.58739 D3 1.71421 0.00000 0.00003 -0.00131 -0.00128 1.71293 D4 -1.63311 -0.00002 0.00005 -0.00304 -0.00299 -1.63610 D5 1.66009 0.00002 0.00003 0.00188 0.00191 1.66200 D6 -1.25874 0.00000 0.00020 0.00075 0.00095 -1.25779 D7 1.63399 -0.00001 0.00001 -0.00176 -0.00175 1.63224 D8 -1.66083 0.00000 -0.00008 0.00218 0.00209 -1.65874 D9 1.25800 0.00001 -0.00024 0.00330 0.00305 1.26105 D10 -1.71355 -0.00001 0.00001 -0.00235 -0.00234 -1.71589 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.003593 0.000060 NO RMS Displacement 0.002132 0.000040 NO Predicted change in Energy=-1.730997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.325532 -0.002978 0.378198 2 16 0 1.496565 -1.708682 -0.513145 3 16 0 -0.217361 -2.252178 0.591463 4 16 0 -1.939578 -1.510725 -0.366138 5 16 0 -1.938043 1.518300 -0.363256 6 16 0 -0.211424 2.253196 0.591383 7 16 0 1.498523 1.702297 -0.515761 8 7 0 -2.373684 0.003397 0.274876 9 1 0 -2.768091 0.002698 1.210512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095496 0.000000 3 S 3.401571 2.110235 0.000000 4 S 4.584593 3.444979 2.105418 0.000000 5 S 4.587168 4.715126 4.253086 3.029026 0.000000 6 S 3.401751 4.453503 4.505378 4.250937 2.105379 7 S 2.095488 3.410980 4.450627 4.708125 3.444866 8 N 4.700355 4.304767 3.136490 1.700561 1.700567 9 H 5.161179 4.907862 3.460334 2.337243 2.337258 6 7 8 9 6 S 0.000000 7 S 2.110255 0.000000 8 N 3.136422 4.301785 0.000000 9 H 3.461880 4.906389 1.015368 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 -0.335196 -2.327916 0.377832 2 16 0 -1.906726 -1.266173 -0.513288 3 16 0 -2.202752 0.507073 0.591726 4 16 0 -1.225504 2.107545 -0.365489 5 16 0 1.772947 1.678268 -0.362662 6 16 0 2.256632 -0.135051 0.591564 7 16 0 1.469793 -1.749807 -0.515966 8 7 0 0.334737 2.323328 0.275598 9 1 0 0.389729 2.713665 1.211326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7208829 0.7097427 0.3877504 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8720472413 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 0.000019 -0.000037 0.086960 Ang= 9.98 deg. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68312391 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0032 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 -0.000016046 0.000006226 -0.000006388 2 16 -0.000087373 0.000012404 0.000060750 3 16 0.000067248 0.000008049 -0.000081514 4 16 -0.000010637 -0.000083487 0.000007642 5 16 0.000075246 0.000022641 -0.000026529 6 16 0.000053098 -0.000021987 -0.000042761 7 16 -0.000037776 0.000041475 0.000043032 8 7 -0.000060702 0.000017101 0.000072881 9 1 0.000016943 -0.000002423 -0.000027113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087373 RMS 0.000046154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091713 RMS 0.000042291 Search for a local minimum. Step number 11 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 11 DE= 2.59D-06 DEPred=-1.73D-07 R=-1.50D+01 Trust test=-1.50D+01 RLast= 6.94D-03 DXMaxT set to 1.86D-01 ITU= -1 0 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.01127 0.01590 0.02182 0.05359 0.05755 Eigenvalues --- 0.06266 0.08323 0.11814 0.12682 0.13536 Eigenvalues --- 0.14501 0.15570 0.15938 0.16207 0.16379 Eigenvalues --- 0.22259 0.23955 0.25830 0.27266 0.31348 Eigenvalues --- 0.44721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.83415534D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.24033 0.78490 -0.03611 0.00651 0.00436 Iteration 1 RMS(Cart)= 0.00162534 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95991 0.00001 0.00015 -0.00010 0.00005 3.95996 R2 3.95990 -0.00002 0.00016 -0.00014 0.00002 3.95992 R3 3.98777 -0.00008 -0.00077 -0.00003 -0.00080 3.98697 R4 3.97866 -0.00002 0.00011 -0.00013 -0.00002 3.97864 R5 3.21360 0.00006 0.00021 0.00001 0.00022 3.21382 R6 3.97859 -0.00001 0.00018 -0.00018 0.00000 3.97859 R7 3.21361 0.00007 0.00020 0.00004 0.00023 3.21384 R8 3.98780 -0.00009 -0.00081 0.00000 -0.00080 3.98700 R9 1.91877 -0.00003 -0.00003 -0.00003 -0.00006 1.91871 A1 1.90162 0.00001 -0.00012 0.00008 -0.00004 1.90158 A2 1.88419 0.00006 0.00007 -0.00001 0.00006 1.88425 A3 1.91303 0.00000 0.00025 -0.00007 0.00018 1.91321 A4 1.92935 -0.00004 0.00016 -0.00004 0.00012 1.92947 A5 1.92932 0.00005 0.00019 -0.00003 0.00016 1.92947 A6 1.91295 0.00001 0.00033 -0.00009 0.00024 1.91319 A7 1.88433 -0.00005 -0.00006 0.00000 -0.00006 1.88427 A8 2.19730 -0.00002 -0.00020 0.00004 -0.00016 2.19714 A9 2.03296 0.00001 0.00004 0.00001 0.00005 2.03301 A10 2.03298 0.00001 0.00002 0.00001 0.00004 2.03301 D1 -1.58438 -0.00005 -0.00186 -0.00001 -0.00188 -1.58626 D2 1.58739 -0.00002 -0.00097 -0.00002 -0.00099 1.58640 D3 1.71293 0.00001 0.00100 0.00002 0.00102 1.71395 D4 -1.63610 0.00007 0.00225 0.00001 0.00226 -1.63384 D5 1.66200 -0.00004 -0.00145 0.00002 -0.00142 1.66058 D6 -1.25779 -0.00003 -0.00067 -0.00036 -0.00103 -1.25882 D7 1.63224 0.00004 0.00138 0.00005 0.00143 1.63367 D8 -1.65874 -0.00003 -0.00162 -0.00010 -0.00171 -1.66045 D9 1.26105 -0.00004 -0.00239 0.00028 -0.00211 1.25894 D10 -1.71589 0.00004 0.00178 0.00002 0.00180 -1.71409 Item Value Threshold Converged? Maximum Force 0.000092 0.000015 NO RMS Force 0.000042 0.000010 NO Maximum Displacement 0.002778 0.000060 NO RMS Displacement 0.001625 0.000040 NO Predicted change in Energy=-4.102435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.324938 -0.002977 0.378804 2 16 0 1.495304 -1.707466 -0.514301 3 16 0 -0.217189 -2.252791 0.590826 4 16 0 -1.940746 -1.512003 -0.364854 5 16 0 -1.936940 1.517110 -0.364727 6 16 0 -0.211413 2.253373 0.590835 7 16 0 1.499567 1.703495 -0.514409 8 7 0 -2.373637 0.003066 0.275050 9 1 0 -2.767443 0.003518 1.210906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095522 0.000000 3 S 3.401327 2.109814 0.000000 4 S 4.585439 3.444848 2.105408 0.000000 5 S 4.585532 4.711747 4.252385 3.029115 0.000000 6 S 3.401344 4.452240 4.506167 4.252293 2.105380 7 S 2.095498 3.410963 4.452077 4.711427 3.444811 8 N 4.699724 4.303219 3.136698 1.700679 1.700690 9 H 5.159920 4.906609 3.461101 2.337360 2.337373 6 7 8 9 6 S 0.000000 7 S 2.109829 0.000000 8 N 3.136688 4.303070 0.000000 9 H 3.461159 4.906526 1.015337 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 -0.015370 -2.351408 0.378232 2 16 0 -1.715478 -1.512522 -0.514580 3 16 0 -2.251797 0.202429 0.591141 4 16 0 -1.501966 1.922401 -0.363946 5 16 0 1.527086 1.902681 -0.363829 6 16 0 2.254274 0.172979 0.591133 7 16 0 1.695414 -1.534705 -0.514701 8 7 0 0.015358 2.347105 0.276104 9 1 0 0.017880 2.740579 1.212095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210030 0.7096789 0.3877476 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8949344754 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997673 -0.000010 0.000028 -0.068187 Ang= -7.82 deg. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68312606 A.U. after 11 cycles NFock= 11 Conv=0.22D-09 -V/T= 2.0032 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 -0.000006390 -0.000004092 0.000000048 2 16 0.000001795 0.000003873 -0.000000946 3 16 0.000002541 -0.000003504 0.000001000 4 16 -0.000004048 -0.000001924 -0.000001104 5 16 -0.000007036 -0.000006479 -0.000003347 6 16 0.000008559 0.000000852 0.000003977 7 16 0.000003142 0.000005138 -0.000003292 8 7 -0.000000111 0.000005545 0.000005686 9 1 0.000001546 0.000000593 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008559 RMS 0.000003978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009024 RMS 0.000003589 Search for a local minimum. Step number 12 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 11 12 DE= -2.15D-06 DEPred=-4.10D-07 R= 5.24D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-03 DXNew= 3.1319D-01 1.5858D-02 Trust test= 5.24D+00 RLast= 5.29D-03 DXMaxT set to 1.86D-01 ITU= 1 -1 0 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.01100 0.02063 0.02093 0.05418 0.05467 Eigenvalues --- 0.06809 0.09229 0.12607 0.12857 0.13612 Eigenvalues --- 0.14544 0.15619 0.15939 0.16373 0.16396 Eigenvalues --- 0.22319 0.24770 0.26336 0.29026 0.31386 Eigenvalues --- 0.44734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.81877 0.00623 0.19352 -0.01980 0.00128 Iteration 1 RMS(Cart)= 0.00011218 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 3.95996 0.00000 0.00002 -0.00003 -0.00001 3.95995 R2 3.95992 0.00000 0.00003 -0.00002 0.00001 3.95993 R3 3.98697 0.00000 -0.00002 0.00001 -0.00001 3.98696 R4 3.97864 0.00000 0.00003 0.00000 0.00004 3.97868 R5 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R6 3.97859 0.00001 0.00004 0.00003 0.00007 3.97866 R7 3.21384 0.00000 -0.00001 0.00000 -0.00001 3.21383 R8 3.98700 0.00000 -0.00002 0.00000 -0.00002 3.98698 R9 1.91871 0.00000 0.00000 -0.00001 -0.00001 1.91870 A1 1.90158 0.00000 -0.00003 0.00003 0.00001 1.90159 A2 1.88425 0.00000 0.00000 -0.00001 -0.00001 1.88424 A3 1.91321 0.00000 0.00002 -0.00002 0.00000 1.91321 A4 1.92947 0.00000 0.00002 -0.00002 0.00000 1.92947 A5 1.92947 0.00000 0.00002 -0.00003 -0.00001 1.92946 A6 1.91319 0.00000 0.00003 -0.00001 0.00002 1.91321 A7 1.88427 -0.00001 -0.00001 -0.00002 -0.00003 1.88424 A8 2.19714 0.00000 -0.00002 0.00001 -0.00001 2.19713 A9 2.03301 0.00000 0.00000 0.00002 0.00002 2.03303 A10 2.03301 0.00000 0.00000 0.00001 0.00001 2.03303 D1 -1.58626 -0.00001 -0.00011 -0.00008 -0.00019 -1.58644 D2 1.58640 0.00000 -0.00004 0.00006 0.00003 1.58643 D3 1.71395 0.00000 0.00005 -0.00006 0.00000 1.71395 D4 -1.63384 0.00000 0.00011 0.00005 0.00016 -1.63368 D5 1.66058 0.00000 -0.00009 0.00012 0.00003 1.66061 D6 -1.25882 0.00000 -0.00001 -0.00009 -0.00010 -1.25892 D7 1.63367 0.00000 0.00007 -0.00005 0.00002 1.63369 D8 -1.66045 0.00000 -0.00006 -0.00011 -0.00017 -1.66062 D9 1.25894 0.00000 -0.00014 0.00011 -0.00003 1.25891 D10 -1.71409 0.00000 0.00008 0.00006 0.00014 -1.71395 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000204 0.000060 NO RMS Displacement 0.000112 0.000040 NO Predicted change in Energy=-2.912922D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.324830 -0.002981 0.378894 2 16 0 1.495249 -1.707403 -0.514369 3 16 0 -0.217182 -2.252897 0.590761 4 16 0 -1.940809 -1.512060 -0.364799 5 16 0 -1.936914 1.517046 -0.364806 6 16 0 -0.211405 2.253444 0.590768 7 16 0 1.499639 1.703565 -0.514356 8 7 0 -2.373581 0.003051 0.275093 9 1 0 -2.767388 0.003560 1.210944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095514 0.000000 3 S 3.401298 2.109809 0.000000 4 S 4.585419 3.444855 2.105427 0.000000 5 S 4.585415 4.711601 4.252417 3.029108 0.000000 6 S 3.401299 4.452225 4.506345 4.252407 2.105418 7 S 2.095503 3.410971 4.452229 4.711612 3.444858 8 N 4.699561 4.303109 3.136718 1.700680 1.700685 9 H 5.159751 4.906544 3.461181 2.337371 2.337373 6 7 8 9 6 S 0.000000 7 S 2.109819 0.000000 8 N 3.136706 4.303116 0.000000 9 H 3.461162 4.906546 1.015333 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 0.000161 -2.351366 0.378306 2 16 0 -1.705382 -1.523772 -0.514660 3 16 0 -2.253188 0.187527 0.591080 4 16 0 -1.514683 1.912494 -0.363867 5 16 0 1.514425 1.912693 -0.363877 6 16 0 2.253157 0.187841 0.591081 7 16 0 1.705589 -1.523551 -0.514651 8 7 0 -0.000157 2.347085 0.276178 9 1 0 -0.000179 2.740559 1.212169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210190 0.7096547 0.3877441 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8919058835 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000002 -0.003304 Ang= -0.38 deg. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68312603 A.U. after 8 cycles NFock= 8 Conv=0.73D-09 -V/T= 2.0032 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 -0.000001435 -0.000001162 -0.000001199 2 16 0.000001803 0.000000506 -0.000000995 3 16 -0.000000562 0.000000403 0.000000023 4 16 -0.000000948 0.000000493 0.000000547 5 16 -0.000001769 -0.000001869 0.000000905 6 16 0.000001362 0.000000244 -0.000000250 7 16 -0.000000042 0.000000703 -0.000000932 8 7 0.000000982 0.000000637 0.000001390 9 1 0.000000610 0.000000043 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002040 RMS 0.000000853 Search for a local minimum. Step number 13 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 11 12 13 DE= 3.03D-08 DEPred=-2.91D-09 R=-1.04D+01 Trust test=-1.04D+01 RLast= 3.65D-04 DXMaxT set to 9.31D-02 ITU= -1 1 -1 0 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.01070 0.01939 0.02539 0.05431 0.05685 Eigenvalues --- 0.07294 0.09212 0.12684 0.13020 0.13822 Eigenvalues --- 0.14689 0.15486 0.15943 0.16321 0.16418 Eigenvalues --- 0.22224 0.24370 0.26492 0.29521 0.31384 Eigenvalues --- 0.44717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21032 -0.22530 0.01229 -0.00732 0.01001 Iteration 1 RMS(Cart)= 0.00003001 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 3.95995 0.00000 0.00000 -0.00001 -0.00001 3.95994 R2 3.95993 0.00000 0.00000 0.00000 0.00000 3.95993 R3 3.98696 0.00000 0.00000 0.00001 0.00001 3.98697 R4 3.97868 0.00000 0.00001 -0.00001 0.00000 3.97868 R5 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R6 3.97866 0.00000 0.00002 -0.00001 0.00001 3.97867 R7 3.21383 0.00000 0.00000 0.00000 -0.00001 3.21382 R8 3.98698 0.00000 0.00000 0.00000 0.00000 3.98698 R9 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A1 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A2 1.88424 0.00000 0.00000 0.00000 -0.00001 1.88423 A3 1.91321 0.00000 0.00000 0.00001 0.00001 1.91322 A4 1.92947 0.00000 0.00000 -0.00001 -0.00001 1.92946 A5 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A6 1.91321 0.00000 0.00000 0.00000 0.00001 1.91322 A7 1.88424 0.00000 -0.00001 0.00000 0.00000 1.88423 A8 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 A9 2.03303 0.00000 0.00000 0.00000 0.00001 2.03304 A10 2.03303 0.00000 0.00000 0.00000 0.00001 2.03303 D1 -1.58644 0.00000 -0.00002 0.00000 -0.00002 -1.58646 D2 1.58643 0.00000 0.00003 0.00001 0.00004 1.58647 D3 1.71395 0.00000 -0.00002 -0.00001 -0.00003 1.71392 D4 -1.63368 0.00000 0.00001 0.00001 0.00002 -1.63366 D5 1.66061 0.00000 0.00003 0.00002 0.00005 1.66066 D6 -1.25892 0.00000 0.00000 -0.00001 -0.00001 -1.25892 D7 1.63369 0.00000 -0.00002 -0.00001 -0.00004 1.63365 D8 -1.66062 0.00000 -0.00001 -0.00002 -0.00003 -1.66065 D9 1.25891 0.00000 0.00001 0.00000 0.00002 1.25893 D10 -1.71395 0.00000 0.00001 0.00002 0.00003 -1.71392 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-1.176869D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.324796 -0.002982 0.378925 2 16 0 1.495262 -1.707409 -0.514363 3 16 0 -0.217190 -2.252918 0.590733 4 16 0 -1.940813 -1.512053 -0.364811 5 16 0 -1.936924 1.517045 -0.364802 6 16 0 -0.211406 2.253475 0.590740 7 16 0 1.499639 1.703561 -0.514362 8 7 0 -2.373559 0.003051 0.275110 9 1 0 -2.767365 0.003555 1.210961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095509 0.000000 3 S 3.401289 2.109812 0.000000 4 S 4.585396 3.444871 2.105427 0.000000 5 S 4.585397 4.711621 4.252430 3.029101 0.000000 6 S 3.401292 4.452255 4.506397 4.252426 2.105422 7 S 2.095503 3.410973 4.452242 4.711608 3.444869 8 N 4.699505 4.303105 3.136708 1.700678 1.700681 9 H 5.159692 4.906539 3.461176 2.337373 2.337373 6 7 8 9 6 S 0.000000 7 S 2.109818 0.000000 8 N 3.136708 4.303099 0.000000 9 H 3.461176 4.906534 1.015332 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 -0.000742 -2.351337 0.378332 2 16 0 -1.705972 -1.523133 -0.514655 3 16 0 -2.253137 0.188392 0.591057 4 16 0 -1.513943 1.913075 -0.363868 5 16 0 1.515157 1.912119 -0.363865 6 16 0 2.253259 0.186971 0.591056 7 16 0 1.705000 -1.524208 -0.514660 8 7 0 0.000742 2.347057 0.276207 9 1 0 0.000866 2.740527 1.212199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210236 0.7096487 0.3877431 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8915163465 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000192 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68312603 A.U. after 7 cycles NFock= 7 Conv=0.50D-09 -V/T= 2.0032 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 0.000000247 -0.000000624 -0.000001059 2 16 0.000000100 0.000000439 -0.000000934 3 16 -0.000000364 -0.000000023 -0.000000022 4 16 -0.000000148 -0.000000149 0.000000625 5 16 -0.000000842 -0.000000745 0.000000483 6 16 0.000000741 -0.000000421 -0.000000108 7 16 -0.000000496 0.000000699 -0.000001002 8 7 0.000000319 0.000000911 0.000000962 9 1 0.000000442 -0.000000087 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001059 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000314 Search for a local minimum. Step number 14 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 11 12 13 14 DE= -3.17D-10 DEPred=-1.18D-10 R= 2.69D+00 Trust test= 2.69D+00 RLast= 9.63D-05 DXMaxT set to 9.31D-02 ITU= 0 -1 1 -1 0 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.01090 0.02022 0.02491 0.05424 0.05773 Eigenvalues --- 0.07399 0.09344 0.12725 0.12944 0.14018 Eigenvalues --- 0.14503 0.15040 0.15962 0.16381 0.16636 Eigenvalues --- 0.22217 0.23198 0.26433 0.28774 0.31349 Eigenvalues --- 0.44774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94140 0.08940 -0.03902 0.00245 0.00577 Iteration 1 RMS(Cart)= 0.00000317 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 3.95994 0.00000 0.00000 0.00000 0.00000 3.95994 R2 3.95993 0.00000 0.00000 0.00000 0.00000 3.95993 R3 3.98697 0.00000 0.00000 0.00000 0.00000 3.98697 R4 3.97868 0.00000 0.00000 0.00000 0.00000 3.97868 R5 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R6 3.97867 0.00000 0.00000 0.00000 0.00000 3.97867 R7 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R8 3.98698 0.00000 0.00000 0.00000 0.00000 3.98698 R9 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A1 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A2 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A3 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A4 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A5 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A6 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A7 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A8 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 A9 2.03304 0.00000 0.00000 0.00000 0.00000 2.03304 A10 2.03303 0.00000 0.00000 0.00000 0.00000 2.03303 D1 -1.58646 0.00000 0.00000 0.00000 0.00000 -1.58647 D2 1.58647 0.00000 0.00000 0.00000 0.00000 1.58647 D3 1.71392 0.00000 0.00000 0.00000 0.00000 1.71392 D4 -1.63366 0.00000 0.00000 0.00000 0.00000 -1.63366 D5 1.66066 0.00000 0.00000 0.00000 0.00000 1.66066 D6 -1.25892 0.00000 0.00000 0.00000 0.00000 -1.25893 D7 1.63365 0.00000 0.00000 0.00000 0.00000 1.63366 D8 -1.66065 0.00000 0.00000 0.00000 0.00000 -1.66066 D9 1.25893 0.00000 0.00000 0.00000 0.00000 1.25893 D10 -1.71392 0.00000 0.00000 0.00000 0.00000 -1.71392 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-9.104823D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0955 -DE/DX = 0.0 ! ! R2 R(1,7) 2.0955 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1098 -DE/DX = 0.0 ! ! R4 R(3,4) 2.1054 -DE/DX = 0.0 ! ! R5 R(4,8) 1.7007 -DE/DX = 0.0 ! ! R6 R(5,6) 2.1054 -DE/DX = 0.0 ! ! R7 R(5,8) 1.7007 -DE/DX = 0.0 ! ! R8 R(6,7) 2.1098 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0153 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.9531 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.9584 -DE/DX = 0.0 ! ! A3 A(2,3,4) 109.6193 -DE/DX = 0.0 ! ! A4 A(3,4,8) 110.5501 -DE/DX = 0.0 ! ! A5 A(6,5,8) 110.5502 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.6191 -DE/DX = 0.0 ! ! A7 A(1,7,6) 107.9585 -DE/DX = 0.0 ! ! A8 A(4,8,5) 125.8863 -DE/DX = 0.0 ! ! A9 A(4,8,9) 116.4844 -DE/DX = 0.0 ! ! A10 A(5,8,9) 116.4842 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -90.8977 -DE/DX = 0.0 ! ! D2 D(2,1,7,6) 90.8981 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 98.2003 -DE/DX = 0.0 ! ! D4 D(2,3,4,8) -93.6019 -DE/DX = 0.0 ! ! D5 D(3,4,8,5) 95.1486 -DE/DX = 0.0 ! ! D6 D(3,4,8,9) -72.131 -DE/DX = 0.0 ! ! D7 D(8,5,6,7) 93.6014 -DE/DX = 0.0 ! ! D8 D(6,5,8,4) -95.1484 -DE/DX = 0.0 ! ! D9 D(6,5,8,9) 72.1312 -DE/DX = 0.0 ! ! D10 D(5,6,7,1) -98.2006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.324796 -0.002982 0.378925 2 16 0 1.495262 -1.707409 -0.514363 3 16 0 -0.217190 -2.252918 0.590733 4 16 0 -1.940813 -1.512053 -0.364811 5 16 0 -1.936924 1.517045 -0.364802 6 16 0 -0.211406 2.253475 0.590740 7 16 0 1.499639 1.703561 -0.514362 8 7 0 -2.373559 0.003051 0.275110 9 1 0 -2.767365 0.003555 1.210961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095509 0.000000 3 S 3.401289 2.109812 0.000000 4 S 4.585396 3.444871 2.105427 0.000000 5 S 4.585397 4.711621 4.252430 3.029101 0.000000 6 S 3.401292 4.452255 4.506397 4.252426 2.105422 7 S 2.095503 3.410973 4.452242 4.711608 3.444869 8 N 4.699505 4.303105 3.136708 1.700678 1.700681 9 H 5.159692 4.906539 3.461176 2.337373 2.337373 6 7 8 9 6 S 0.000000 7 S 2.109818 0.000000 8 N 3.136708 4.303099 0.000000 9 H 3.461176 4.906534 1.015332 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 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 -0.000742 -2.351337 0.378332 2 16 0 -1.705972 -1.523133 -0.514655 3 16 0 -2.253137 0.188392 0.591057 4 16 0 -1.513943 1.913075 -0.363868 5 16 0 1.515157 1.912119 -0.363865 6 16 0 2.253259 0.186971 0.591056 7 16 0 1.705000 -1.524208 -0.514660 8 7 0 0.000742 2.347057 0.276207 9 1 0 0.000866 2.740527 1.212199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210236 0.7096487 0.3877431 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.95505 -88.95505 -88.93841 -88.93646 -88.93646 Alpha occ. eigenvalues -- -88.93278 -88.93277 -14.42115 -8.01231 -8.01229 Alpha occ. eigenvalues -- -8.00022 -7.99842 -7.99838 -7.99517 -7.99515 Alpha occ. eigenvalues -- -5.97854 -5.97854 -5.97405 -5.97404 -5.96565 Alpha occ. eigenvalues -- -5.96565 -5.96529 -5.96339 -5.96339 -5.96156 Alpha occ. eigenvalues -- -5.96012 -5.96011 -5.95979 -5.95978 -5.95627 Alpha occ. eigenvalues -- -5.95626 -5.95410 -5.95228 -5.95227 -5.94932 Alpha occ. eigenvalues -- -5.94931 -0.96658 -0.86006 -0.84231 -0.77902 Alpha occ. eigenvalues -- -0.77107 -0.67148 -0.66290 -0.60241 -0.51724 Alpha occ. eigenvalues -- -0.49150 -0.44957 -0.44051 -0.40507 -0.39033 Alpha occ. eigenvalues -- -0.38475 -0.37386 -0.34609 -0.30172 -0.28860 Alpha occ. eigenvalues -- -0.28857 -0.27872 -0.27540 -0.27222 -0.26732 Alpha virt. eigenvalues -- -0.09427 -0.08755 -0.06508 -0.04313 -0.04107 Alpha virt. eigenvalues -- -0.03976 -0.02721 0.04196 0.09120 0.20330 Alpha virt. eigenvalues -- 0.25556 0.26426 0.27074 0.27128 0.27962 Alpha virt. eigenvalues -- 0.28195 0.29456 0.30710 0.31767 0.32149 Alpha virt. eigenvalues -- 0.33243 0.33277 0.34366 0.35951 0.37578 Alpha virt. eigenvalues -- 0.37592 0.38930 0.39396 0.40597 0.40731 Alpha virt. eigenvalues -- 0.42698 0.44045 0.45246 0.47318 0.48324 Alpha virt. eigenvalues -- 0.49443 0.52704 0.55610 0.58990 0.62286 Alpha virt. eigenvalues -- 0.62476 0.62923 0.64357 0.64882 0.64973 Alpha virt. eigenvalues -- 0.69264 0.69472 0.71191 0.71800 0.72864 Alpha virt. eigenvalues -- 0.73016 0.73464 0.76871 0.77166 0.77363 Alpha virt. eigenvalues -- 0.79328 0.80303 0.81450 0.82751 0.85284 Alpha virt. eigenvalues -- 0.88078 0.90318 0.91065 0.91142 0.92332 Alpha virt. eigenvalues -- 0.92770 0.94133 0.98055 1.03406 1.08430 Alpha virt. eigenvalues -- 1.13455 1.14795 1.16903 1.17870 1.18534 Alpha virt. eigenvalues -- 1.20268 1.24603 1.56476 1.79109 2.10611 Alpha virt. eigenvalues -- 2.11799 2.25066 2.50616 2.58082 3.24082 Alpha virt. eigenvalues -- 3.70046 3.73752 3.77096 3.87719 3.88492 Alpha virt. eigenvalues -- 3.89827 3.92990 3.94925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.968040 0.071988 -0.053267 -0.000747 -0.000746 -0.053267 2 S 0.071988 15.984916 0.051922 -0.047945 0.005339 -0.001823 3 S -0.053267 0.051922 16.017025 0.066052 -0.003339 0.007310 4 S -0.000747 -0.047945 0.066052 15.708457 -0.044811 -0.003339 5 S -0.000746 0.005339 -0.003339 -0.044811 15.708457 0.066052 6 S -0.053267 -0.001823 0.007310 -0.003339 0.066052 16.017025 7 S 0.071989 -0.055895 -0.001823 0.005339 -0.047945 0.051922 8 N 0.001278 0.000811 -0.036858 0.132431 0.132430 -0.036858 9 H 0.000041 -0.000146 0.000025 -0.042038 -0.042038 0.000025 7 8 9 1 S 0.071989 0.001278 0.000041 2 S -0.055895 0.000811 -0.000146 3 S -0.001823 -0.036858 0.000025 4 S 0.005339 0.132431 -0.042038 5 S -0.047945 0.132430 -0.042038 6 S 0.051922 -0.036858 0.000025 7 S 15.984916 0.000811 -0.000147 8 N 0.000811 7.116945 0.341274 9 H -0.000147 0.341274 0.426200 Mulliken charges: 1 1 S -0.005309 2 S -0.009167 3 S -0.047047 4 S 0.226600 5 S 0.226600 6 S -0.047047 7 S -0.009167 8 N -0.652265 9 H 0.316803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.005309 2 S -0.009167 3 S -0.047047 4 S 0.226600 5 S 0.226600 6 S -0.047047 7 S -0.009167 8 N -0.335463 Electronic spatial extent (au): = 2659.0013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 1.5166 Z= 0.9848 Tot= 1.8083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.7752 YY= -93.8530 ZZ= -96.7838 XY= 0.0019 XZ= 0.0011 YZ= 3.4496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9712 YY= 2.9510 ZZ= 0.0202 XY= 0.0019 XZ= 0.0011 YZ= 3.4496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 18.4324 ZZZ= 4.0347 XYY= 0.0054 XXY= 0.6953 XXZ= -3.6571 XZZ= 0.0025 YZZ= 7.9369 YYZ= 9.9210 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1749.8449 YYYY= -1666.9926 ZZZZ= -262.7014 XXXY= 0.0012 XXXZ= -0.0050 YYYX= 0.0222 YYYZ= 27.2707 ZZZX= 0.0042 ZZZY= 13.2237 XXYY= -580.5346 XXZZ= -325.5613 YYZZ= -300.6589 XXYZ= -5.4738 YYXZ= 0.0121 ZZXY= 0.0073 N-N= 1.068891516346D+03 E-N=-8.889135095023D+03 KE= 2.833526525425D+03 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d,p)\H1N1S7\SCAN-USER-1\18-Nov- 2013\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine s cf=conver=9\\S7NH Optimisation\\0,1\S,2.3247956199,-0.0029822697,0.378 9248653\S,1.4952617552,-1.7074088894,-0.5143625863\S,-0.2171899206,-2. 2529178955,0.590733389\S,-1.940812887,-1.5120528488,-0.3648112522\S,-1 .9369242441,1.5170452304,-0.3648023672\S,-0.211406046,2.2534752659,0.5 907402177\S,1.4996389122,1.7035609731,-0.5143619916\N,-2.3735585204,0. 0030507506,0.2751101537\H,-2.7673646692,0.0035546833,1.2109605716\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-2842.683126\RMSD=4.978e-10\RMSF=6. 194e-07\Dipole=-0.5968131,0.0007685,0.3872488\Quadrupole=2.1958009,-2. 2089705,0.0131696,-0.005662,-2.5639252,0.0032989\PG=C01 [X(H1N1S7)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 17 minutes 41.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:54:31 2013.