Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83322/Gau-7572.inp" -scrdir="/home/scan-user-1/run/83322/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7573. 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.5763593.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- S7NH First Optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17176 -1.06773 0.49481 S 0.78065 -2.29057 -0.49493 S -1.06771 -2.17177 0.4948 S -2.29059 -0.78064 -0.49486 S -0.78066 2.2906 -0.49478 S 1.06772 2.17174 0.49491 S 2.29058 0.78067 -0.49485 N -2.17175 1.0677 0.49491 H -2.69428 1.32457 1.30791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1 estimate D2E/DX2 ! ! R2 R(1,7) 2.1 estimate D2E/DX2 ! ! R3 R(2,3) 2.1 estimate D2E/DX2 ! ! R4 R(3,4) 2.1 estimate D2E/DX2 ! ! R5 R(4,8) 2.1 estimate D2E/DX2 ! ! R6 R(5,6) 2.1 estimate D2E/DX2 ! ! R7 R(5,8) 2.1 estimate D2E/DX2 ! ! R8 R(6,7) 2.1 estimate D2E/DX2 ! ! R9 R(8,9) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.1416 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.1459 estimate D2E/DX2 ! ! A3 A(2,3,4) 109.1416 estimate D2E/DX2 ! ! A4 A(3,4,8) 109.1459 estimate D2E/DX2 ! ! A5 A(6,5,8) 109.1459 estimate D2E/DX2 ! ! A6 A(5,6,7) 109.1416 estimate D2E/DX2 ! ! A7 A(1,7,6) 109.1459 estimate D2E/DX2 ! ! A8 A(4,8,5) 109.1416 estimate D2E/DX2 ! ! A9 A(4,8,9) 125.4292 estimate D2E/DX2 ! ! A10 A(5,8,9) 125.4292 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -97.3756 estimate D2E/DX2 ! ! D2 D(2,1,7,6) 97.3756 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 97.3756 estimate D2E/DX2 ! ! D4 D(2,3,4,8) -97.3755 estimate D2E/DX2 ! ! D5 D(3,4,8,5) 97.3756 estimate D2E/DX2 ! ! D6 D(3,4,8,9) -82.6244 estimate D2E/DX2 ! ! D7 D(8,5,6,7) 97.3757 estimate D2E/DX2 ! ! D8 D(6,5,8,4) -97.3756 estimate D2E/DX2 ! ! D9 D(6,5,8,9) 82.6244 estimate D2E/DX2 ! ! D10 D(5,6,7,1) -97.3755 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 2.171756 -1.067726 0.494805 2 16 0 0.780651 -2.290568 -0.494934 3 16 0 -1.067707 -2.171766 0.494801 4 16 0 -2.290589 -0.780641 -0.494860 5 16 0 -0.780660 2.290598 -0.494781 6 16 0 1.067716 2.171736 0.494914 7 16 0 2.290580 0.780671 -0.494854 8 7 0 -2.171747 1.067696 0.494909 9 1 0 -2.694283 1.324573 1.307910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100024 0.000000 3 S 3.422430 2.100028 0.000000 4 S 4.579779 3.422338 2.100023 0.000000 5 S 4.579780 4.839915 4.579777 3.422338 0.000000 6 S 3.422429 4.579778 4.840046 4.579781 2.100028 7 S 2.100028 3.422338 4.579781 4.839918 3.422338 8 N 4.840046 4.579779 3.422429 2.100028 2.100023 9 H 5.482934 5.328663 3.940974 2.800870 2.800866 6 7 8 9 6 S 0.000000 7 S 2.100024 0.000000 8 N 3.422430 4.579779 0.000000 9 H 3.940975 5.328662 1.000000 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 0.000009 -2.275707 0.465071 2 16 0 -1.711161 -1.542659 -0.506854 3 16 0 -2.420023 0.143571 0.524775 4 16 0 -1.711178 1.878637 -0.422423 5 16 0 1.711160 1.878652 -0.422424 6 16 0 2.420022 0.143588 0.524775 7 16 0 1.711177 -1.542644 -0.506854 8 7 0 -0.000010 2.562866 0.584478 9 1 0 -0.000011 3.124912 1.411584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161669 0.6254128 0.3621445 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1033.9769024183 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= 102 RedAO= T EigKep= 2.70D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.50884460 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0030 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.32602 -88.32582 -88.31290 -88.31129 -88.31127 Alpha occ. eigenvalues -- -88.30970 -88.30947 -14.31318 -7.96248 -7.96167 Alpha occ. eigenvalues -- -7.95859 -7.95749 -7.95710 -7.95562 -7.95461 Alpha occ. eigenvalues -- -5.93316 -5.93296 -5.92962 -5.92947 -5.92888 Alpha occ. eigenvalues -- -5.92767 -5.92765 -5.92593 -5.92593 -5.92351 Alpha occ. eigenvalues -- -5.92216 -5.92210 -5.92061 -5.92045 -5.91852 Alpha occ. eigenvalues -- -5.91826 -5.91418 -5.91393 -5.91379 -5.91131 Alpha occ. eigenvalues -- -5.91106 -0.90269 -0.87376 -0.85430 -0.80509 Alpha occ. eigenvalues -- -0.77662 -0.70408 -0.65231 -0.60433 -0.48061 Alpha occ. eigenvalues -- -0.47601 -0.43264 -0.43247 -0.41584 -0.38979 Alpha occ. eigenvalues -- -0.38375 -0.38089 -0.34919 -0.31685 -0.29935 Alpha occ. eigenvalues -- -0.29182 -0.28935 -0.28044 -0.27808 -0.25309 Alpha virt. eigenvalues -- -0.14428 -0.11286 -0.11167 -0.06945 -0.06529 Alpha virt. eigenvalues -- -0.04558 -0.04407 -0.04310 0.14541 0.32231 Alpha virt. eigenvalues -- 0.37521 0.39046 0.40940 0.42291 0.43680 Alpha virt. eigenvalues -- 0.43969 0.44388 0.45565 0.46804 0.46927 Alpha virt. eigenvalues -- 0.49183 0.49359 0.51080 0.51109 0.54260 Alpha virt. eigenvalues -- 0.55175 0.55221 0.56355 0.56749 0.57499 Alpha virt. eigenvalues -- 0.58585 0.59259 0.61388 0.62402 0.73228 Alpha virt. eigenvalues -- 0.75265 0.77137 0.96001 1.11258 1.21145 Alpha virt. eigenvalues -- 1.26903 2.07453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.146313 -0.017127 -0.057409 0.001921 0.001921 -0.057409 2 S -0.017127 16.190765 -0.045594 -0.058501 0.001837 0.001390 3 S -0.057409 -0.045594 16.185748 -0.024674 -0.000369 0.001501 4 S 0.001921 -0.058501 -0.024674 15.787036 -0.041660 -0.000369 5 S 0.001921 0.001837 -0.000369 -0.041660 15.787034 -0.024674 6 S -0.057409 0.001390 0.001501 -0.000369 -0.024674 16.185748 7 S -0.017126 -0.063199 0.001390 0.001837 -0.058501 -0.045594 8 N 0.000264 0.000140 -0.019952 0.189191 0.189192 -0.019952 9 H -0.000008 -0.000004 0.000505 -0.016228 -0.016228 0.000505 7 8 9 1 S -0.017126 0.000264 -0.000008 2 S -0.063199 0.000140 -0.000004 3 S 0.001390 -0.019952 0.000505 4 S 0.001837 0.189191 -0.016228 5 S -0.058501 0.189192 -0.016228 6 S -0.045594 -0.019952 0.000505 7 S 16.190764 0.000140 -0.000004 8 N 0.000140 6.934511 0.288612 9 H -0.000004 0.288612 0.400545 Mulliken charges: 1 1 S -0.001341 2 S -0.009708 3 S -0.041147 4 S 0.161447 5 S 0.161447 6 S -0.041147 7 S -0.009709 8 N -0.562145 9 H 0.342303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.001341 2 S -0.009708 3 S -0.041147 4 S 0.161447 5 S 0.161447 6 S -0.041147 7 S -0.009709 8 N -0.219842 Electronic spatial extent (au): = 2843.3227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.3444 Z= 0.8167 Tot= 1.5730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.8643 YY= -98.6598 ZZ= -99.4945 XY= 0.0000 XZ= 0.0000 YZ= 3.7841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8581 YY= 1.3464 ZZ= 0.5117 XY= 0.0000 XZ= 0.0000 YZ= 3.7841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 25.6314 ZZZ= 4.3144 XYY= -0.0001 XXY= 5.1217 XXZ= -5.6435 XZZ= -0.0001 YZZ= 12.1948 YYZ= 15.0845 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2021.9877 YYYY= -1699.6526 ZZZZ= -272.5513 XXXY= -0.0002 XXXZ= 0.0001 YYYX= -0.0004 YYYZ= 53.3627 ZZZX= -0.0001 ZZZY= 16.2624 XXYY= -633.4811 XXZZ= -373.6580 YYZZ= -299.6125 XXYZ= -9.5321 YYXZ= -0.0003 ZZXY= -0.0001 N-N= 1.033976902418D+03 E-N=-8.789066141210D+03 KE= 2.820119993385D+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 0.032284646 -0.015872842 0.050887573 2 16 0.015411011 -0.032830836 -0.052040382 3 16 -0.024171757 -0.026659053 0.048509442 4 16 -0.027293779 0.086473860 0.016166969 5 16 -0.085143800 -0.031196212 0.016164599 6 16 0.006346737 0.035419938 0.048511068 7 16 0.035410677 0.007846703 -0.052039337 8 7 0.055940795 -0.027499752 -0.100074257 9 1 -0.008784529 0.004318194 0.023914326 ------------------------------------------------------------------- Cartesian Forces: Max 0.100074257 RMS 0.043360438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066157691 RMS 0.030115147 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 --- 0.00230 0.00230 0.00230 0.05876 0.06133 Eigenvalues --- 0.10158 0.11723 0.12081 0.12386 0.13771 Eigenvalues --- 0.16000 0.23646 0.24926 0.25000 0.25000 Eigenvalues --- 0.25247 0.25247 0.25262 0.25262 0.25262 Eigenvalues --- 0.47688 RFO step: Lambda=-9.26770060D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.04988988 RMS(Int)= 0.00084152 Iteration 2 RMS(Cart)= 0.00110531 RMS(Int)= 0.00004581 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00004580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96847 0.05064 0.00000 0.07526 0.07525 4.04372 R2 3.96848 0.05064 0.00000 0.07526 0.07525 4.04373 R3 3.96848 0.05611 0.00000 0.08339 0.08338 4.05186 R4 3.96847 0.04579 0.00000 0.06804 0.06804 4.03651 R5 3.96848 -0.06616 0.00000 -0.16082 -0.16082 3.80766 R6 3.96848 0.04579 0.00000 0.06804 0.06804 4.03652 R7 3.96847 -0.06616 0.00000 -0.16082 -0.16082 3.80765 R8 3.96847 0.05611 0.00000 0.08339 0.08338 4.05185 R9 1.88973 0.02515 0.00000 0.02265 0.02265 1.91238 A1 1.90488 -0.00849 0.00000 -0.01443 -0.01437 1.89051 A2 1.90496 -0.00821 0.00000 -0.00927 -0.00925 1.89571 A3 1.90488 -0.00022 0.00000 0.00069 0.00075 1.90563 A4 1.90495 0.00419 0.00000 0.00529 0.00539 1.91035 A5 1.90496 0.00419 0.00000 0.00529 0.00539 1.91035 A6 1.90488 -0.00022 0.00000 0.00069 0.00075 1.90563 A7 1.90495 -0.00821 0.00000 -0.00927 -0.00925 1.89571 A8 1.90488 0.02467 0.00000 0.04323 0.04325 1.94813 A9 2.18915 -0.01234 0.00000 -0.02161 -0.02165 2.16750 A10 2.18915 -0.01234 0.00000 -0.02161 -0.02165 2.16750 D1 -1.69952 0.00533 0.00000 0.02155 0.02152 -1.67800 D2 1.69952 -0.00533 0.00000 -0.02155 -0.02152 1.67800 D3 1.69953 0.00101 0.00000 -0.00157 -0.00150 1.69803 D4 -1.69952 0.00336 0.00000 0.00512 0.00509 -1.69443 D5 1.69952 0.00293 0.00000 0.01451 0.01459 1.71411 D6 -1.44207 0.00460 0.00000 0.02485 0.02485 -1.41722 D7 1.69953 -0.00336 0.00000 -0.00512 -0.00509 1.69443 D8 -1.69952 -0.00293 0.00000 -0.01451 -0.01459 -1.71411 D9 1.44207 -0.00460 0.00000 -0.02485 -0.02485 1.41722 D10 -1.69952 -0.00101 0.00000 0.00157 0.00150 -1.69803 Item Value Threshold Converged? Maximum Force 0.066158 0.000450 NO RMS Force 0.030115 0.000300 NO Maximum Displacement 0.116817 0.001800 NO RMS Displacement 0.049984 0.001200 NO Predicted change in Energy=-3.964455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.222962 -1.092901 0.499748 2 16 0 0.786841 -2.319787 -0.505856 3 16 0 -1.089411 -2.157536 0.519201 4 16 0 -2.313165 -0.719988 -0.480047 5 16 0 -0.842477 2.271435 -0.479970 6 16 0 1.043193 2.180232 0.519314 7 16 0 2.317498 0.793613 -0.505775 8 7 0 -2.155077 1.059502 0.451808 9 1 0 -2.664646 1.310003 1.289488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.139844 0.000000 3 S 3.479317 2.144152 0.000000 4 S 4.655697 3.488562 2.136028 0.000000 5 S 4.655698 4.871824 4.546989 3.333397 0.000000 6 S 3.479316 4.622431 4.833657 4.546992 2.136033 7 S 2.139848 3.469319 4.622434 4.871827 3.488562 8 N 4.878767 4.581658 3.389619 2.014926 2.014922 9 H 5.503304 5.320846 3.885683 2.715816 2.715812 6 7 8 9 6 S 0.000000 7 S 2.144148 0.000000 8 N 3.389620 4.581658 0.000000 9 H 3.885683 5.320845 1.011988 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 0.000011 -2.337864 0.464903 2 16 0 -1.734650 -1.566655 -0.522579 3 16 0 -2.416829 0.163790 0.543995 4 16 0 -1.666710 1.919546 -0.413741 5 16 0 1.666687 1.919564 -0.413742 6 16 0 2.416828 0.163812 0.543995 7 16 0 1.734669 -1.566637 -0.522578 8 7 0 -0.000012 2.540425 0.533125 9 1 0 -0.000014 3.088134 1.384086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6931446 0.6288492 0.3577811 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1025.8724969864 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= 102 RedAO= T EigKep= 2.87D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001119 0.000000 0.000000 Ang= -0.13 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.55238478 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.023253212 -0.011432494 0.036762007 2 16 0.009687181 -0.023368324 -0.037834476 3 16 -0.014612772 -0.021173628 0.037307060 4 16 -0.019717456 0.077611341 0.017659607 5 16 -0.073499225 -0.031783411 0.017657251 6 16 0.007841123 0.024500836 0.037308243 7 16 0.024421721 0.006600355 -0.037833707 8 7 0.044438287 -0.021845203 -0.083816967 9 1 -0.001812071 0.000890528 0.012790981 ------------------------------------------------------------------- Cartesian Forces: Max 0.083816967 RMS 0.035153714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062700072 RMS 0.024397825 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= -4.35D-02 DEPred=-3.96D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1299D-01 Trust test= 1.10D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08429760 RMS(Int)= 0.03264337 Iteration 2 RMS(Cart)= 0.03501585 RMS(Int)= 0.00029842 Iteration 3 RMS(Cart)= 0.00012761 RMS(Int)= 0.00028052 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04372 0.03584 0.15050 0.00000 0.15046 4.19418 R2 4.04373 0.03584 0.15050 0.00000 0.15046 4.19419 R3 4.05186 0.03905 0.16677 0.00000 0.16675 4.21861 R4 4.03651 0.03619 0.13608 0.00000 0.13610 4.17261 R5 3.80766 -0.06270 -0.32164 0.00000 -0.32160 3.48606 R6 4.03652 0.03619 0.13608 0.00000 0.13610 4.17261 R7 3.80765 -0.06270 -0.32164 0.00000 -0.32160 3.48606 R8 4.05185 0.03905 0.16677 0.00000 0.16676 4.21861 R9 1.91238 0.01172 0.04531 0.00000 0.04531 1.95769 A1 1.89051 -0.00595 -0.02874 0.00000 -0.02834 1.86217 A2 1.89571 -0.00738 -0.01849 0.00000 -0.01834 1.87737 A3 1.90563 -0.00211 0.00150 0.00000 0.00186 1.90749 A4 1.91035 0.00305 0.01078 0.00000 0.01143 1.92178 A5 1.91035 0.00305 0.01078 0.00000 0.01143 1.92178 A6 1.90563 -0.00211 0.00150 0.00000 0.00186 1.90749 A7 1.89571 -0.00738 -0.01849 0.00000 -0.01834 1.87737 A8 1.94813 0.02246 0.08650 0.00000 0.08662 2.03475 A9 2.16750 -0.01124 -0.04330 0.00000 -0.04349 2.12401 A10 2.16750 -0.01124 -0.04330 0.00000 -0.04349 2.12401 D1 -1.67800 0.00359 0.04305 0.00000 0.04291 -1.63509 D2 1.67800 -0.00359 -0.04305 0.00000 -0.04291 1.63509 D3 1.69803 0.00183 -0.00299 0.00000 -0.00254 1.69549 D4 -1.69443 0.00258 0.01018 0.00000 0.01001 -1.68442 D5 1.71411 0.00245 0.02917 0.00000 0.02961 1.74372 D6 -1.41722 0.00430 0.04970 0.00000 0.04970 -1.36752 D7 1.69443 -0.00258 -0.01018 0.00000 -0.01001 1.68443 D8 -1.71411 -0.00245 -0.02917 0.00000 -0.02961 -1.74372 D9 1.41722 -0.00430 -0.04970 0.00000 -0.04970 1.36751 D10 -1.69803 -0.00183 0.00299 0.00000 0.00254 -1.69549 Item Value Threshold Converged? Maximum Force 0.062700 0.000450 NO RMS Force 0.024398 0.000300 NO Maximum Displacement 0.240437 0.001800 NO RMS Displacement 0.100649 0.001200 NO Predicted change in Energy=-6.263114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.326680 -1.143892 0.507710 2 16 0 0.799215 -2.377070 -0.527737 3 16 0 -1.128553 -2.122598 0.568868 4 16 0 -2.351387 -0.592754 -0.450803 5 16 0 -0.966571 2.224000 -0.450731 6 16 0 0.991621 2.189889 0.568980 7 16 0 2.370415 0.818798 -0.527654 8 7 0 -2.127666 1.046028 0.366158 9 1 0 -2.608037 1.282173 1.253120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.219466 0.000000 3 S 3.591690 2.232395 0.000000 4 S 4.806954 3.621601 2.208048 0.000000 5 S 4.806954 4.928872 4.467520 3.138761 0.000000 6 S 3.591690 4.700737 4.805485 4.467523 2.208052 7 S 2.219469 3.561214 4.700739 4.928874 3.621600 8 N 4.965580 4.591654 3.328590 1.844745 1.844741 9 H 5.549131 5.307624 3.774856 2.546483 2.546479 6 7 8 9 6 S 0.000000 7 S 2.232392 0.000000 8 N 3.328590 4.591652 0.000000 9 H 3.774856 5.307623 1.035964 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 0.000104 -2.462250 0.465597 2 16 0 -1.780537 -1.613987 -0.552143 3 16 0 -2.402751 0.204718 0.583087 4 16 0 -1.569467 1.998213 -0.398997 5 16 0 1.569294 1.998347 -0.398998 6 16 0 2.402734 0.204920 0.583087 7 16 0 1.780677 -1.613835 -0.552142 8 7 0 -0.000105 2.503193 0.428760 9 1 0 -0.000126 3.019644 1.326814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6495923 0.6380618 0.3498104 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1012.4469750411 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= 102 RedAO= T EigKep= 3.15D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001610 0.000000 -0.000019 Ang= -0.18 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.61232918 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007323694 -0.003600653 0.013477353 2 16 0.001836285 -0.007380112 -0.014011882 3 16 0.000830083 -0.013075419 0.018650110 4 16 -0.011365346 0.043622084 0.009675893 5 16 -0.041483374 -0.017639607 0.009674325 6 16 0.010859964 0.007327013 0.018650630 7 16 0.006966145 0.003052962 -0.014011656 8 7 0.016842808 -0.008280007 -0.033843443 9 1 0.008189742 -0.004026262 -0.008261330 ------------------------------------------------------------------- Cartesian Forces: Max 0.043622084 RMS 0.016883024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035419288 RMS 0.012730127 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 --- 0.00230 0.00230 0.00234 0.05697 0.06199 Eigenvalues --- 0.09523 0.10041 0.11811 0.12265 0.13717 Eigenvalues --- 0.15998 0.19254 0.23935 0.24903 0.25002 Eigenvalues --- 0.25019 0.25247 0.25259 0.25262 0.25672 Eigenvalues --- 0.48342 RFO step: Lambda=-7.02701996D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.69575. Iteration 1 RMS(Cart)= 0.08309110 RMS(Int)= 0.02550179 Iteration 2 RMS(Cart)= 0.02854386 RMS(Int)= 0.00111101 Iteration 3 RMS(Cart)= 0.00009848 RMS(Int)= 0.00110899 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00110899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19418 0.01195 0.10469 -0.03114 0.07300 4.26718 R2 4.19419 0.01195 0.10468 -0.03114 0.07300 4.26719 R3 4.21861 0.01189 0.11602 -0.03910 0.07674 4.29536 R4 4.17261 0.02076 0.09469 0.03098 0.12593 4.29854 R5 3.48606 -0.03542 -0.22375 -0.06622 -0.28937 3.19670 R6 4.17261 0.02076 0.09469 0.03098 0.12593 4.29855 R7 3.48606 -0.03542 -0.22375 -0.06621 -0.28936 3.19670 R8 4.21861 0.01189 0.11602 -0.03910 0.07674 4.29535 R9 1.95769 -0.01180 0.03152 -0.05882 -0.02729 1.93040 A1 1.86217 0.00005 -0.01972 -0.01085 -0.03240 1.82977 A2 1.87737 -0.00498 -0.01276 -0.02406 -0.03825 1.83912 A3 1.90749 -0.00454 0.00130 -0.02989 -0.02805 1.87945 A4 1.92178 -0.00079 0.00795 -0.01569 -0.00505 1.91673 A5 1.92178 -0.00079 0.00795 -0.01569 -0.00505 1.91673 A6 1.90749 -0.00454 0.00130 -0.02989 -0.02804 1.87945 A7 1.87737 -0.00498 -0.01276 -0.02406 -0.03825 1.83912 A8 2.03475 0.01784 0.06027 0.06652 0.12762 2.16237 A9 2.12401 -0.00894 -0.03026 -0.03384 -0.06513 2.05888 A10 2.12401 -0.00893 -0.03026 -0.03384 -0.06513 2.05888 D1 -1.63509 0.00036 0.02986 -0.04688 -0.01592 -1.65101 D2 1.63509 -0.00036 -0.02986 0.04688 0.01592 1.65101 D3 1.69549 0.00326 -0.00177 0.02714 0.02550 1.72100 D4 -1.68442 0.00211 0.00696 0.02501 0.03118 -1.65325 D5 1.74372 0.00156 0.02060 0.00560 0.02779 1.77151 D6 -1.36752 0.00282 0.03458 0.04856 0.08310 -1.28442 D7 1.68443 -0.00211 -0.00696 -0.02501 -0.03118 1.65325 D8 -1.74372 -0.00156 -0.02060 -0.00560 -0.02779 -1.77151 D9 1.36751 -0.00282 -0.03458 -0.04855 -0.08310 1.28442 D10 -1.69549 -0.00326 0.00177 -0.02714 -0.02550 -1.72099 Item Value Threshold Converged? Maximum Force 0.035419 0.000450 NO RMS Force 0.012730 0.000300 NO Maximum Displacement 0.260528 0.001800 NO RMS Displacement 0.098007 0.001200 NO Predicted change in Energy=-2.151907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.338042 -1.149478 0.524529 2 16 0 0.775898 -2.375542 -0.550400 3 16 0 -1.140355 -2.084989 0.637078 4 16 0 -2.375540 -0.495635 -0.422396 5 16 0 -1.058226 2.183817 -0.422329 6 16 0 0.954631 2.176264 0.637188 7 16 0 2.354971 0.836329 -0.550316 8 7 0 -2.073533 1.019415 0.266798 9 1 0 -2.470171 1.214392 1.187759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.258096 0.000000 3 S 3.603761 2.273005 0.000000 4 S 4.852013 3.671784 2.274690 0.000000 5 S 4.852013 4.916113 4.399067 2.985762 0.000000 6 S 3.603758 4.707573 4.748393 4.399068 2.274693 7 S 2.258098 3.579048 4.707579 4.916119 3.671787 8 N 4.922654 4.506973 3.262707 1.691618 1.691619 9 H 5.398766 5.142547 3.599664 2.350691 2.350692 6 7 8 9 6 S 0.000000 7 S 2.273003 0.000000 8 N 3.262709 4.506977 0.000000 9 H 3.599666 5.142551 1.021522 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 2.498959 -0.000069 0.464400 2 16 0 1.614799 -1.789566 -0.591516 3 16 0 -0.206818 -2.374192 0.635870 4 16 0 -2.039089 -1.492826 -0.384029 5 16 0 -2.039007 1.492936 -0.384030 6 16 0 -0.206686 2.374202 0.635870 7 16 0 1.614899 1.789482 -0.591514 8 7 0 -2.421385 0.000065 0.313608 9 1 0 -2.843228 0.000077 1.243960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6519397 0.6375381 0.3526804 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1014.2527045673 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= 102 RedAO= T EigKep= 3.27D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707128 -0.002076 -0.002076 -0.707079 Ang= -90.00 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.62572078 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001764233 -0.000867256 0.002375399 2 16 -0.001253920 -0.001833317 -0.002108795 3 16 0.005466830 -0.007541684 0.006832052 4 16 -0.014493678 -0.020633438 -0.016873781 5 16 0.007488449 0.024078098 -0.016872235 6 16 0.009309983 0.000276679 0.006832159 7 16 0.000685970 0.002112266 -0.002108639 8 7 -0.008477935 0.004167630 0.023382517 9 1 -0.000489933 0.000241021 -0.001458678 ------------------------------------------------------------------- Cartesian Forces: Max 0.024078098 RMS 0.010137177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030368239 RMS 0.008815965 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= -1.34D-02 DEPred=-2.15D-02 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5641D+00 Trust test= 6.22D-01 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00253 0.05830 0.06016 Eigenvalues --- 0.09904 0.11823 0.11935 0.12498 0.15864 Eigenvalues --- 0.15988 0.23410 0.23889 0.24896 0.24999 Eigenvalues --- 0.25002 0.25247 0.25261 0.25262 0.27157 Eigenvalues --- 0.47961 RFO step: Lambda=-6.05505879D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.21682. Iteration 1 RMS(Cart)= 0.05403402 RMS(Int)= 0.00125577 Iteration 2 RMS(Cart)= 0.00144496 RMS(Int)= 0.00019568 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00019568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26718 0.00367 -0.01583 0.04195 0.02617 4.29335 R2 4.26719 0.00367 -0.01583 0.04195 0.02617 4.29336 R3 4.29536 0.00134 -0.01664 0.03747 0.02085 4.31620 R4 4.29854 0.01104 -0.02730 0.08377 0.05644 4.35499 R5 3.19670 0.03037 0.06274 0.04413 0.10681 3.30351 R6 4.29855 0.01104 -0.02730 0.08377 0.05644 4.35499 R7 3.19670 0.03037 0.06274 0.04413 0.10681 3.30351 R8 4.29535 0.00134 -0.01664 0.03747 0.02085 4.31620 R9 1.93040 -0.00108 0.00592 -0.00989 -0.00397 1.92643 A1 1.82977 0.00603 0.00702 -0.00491 0.00225 1.83202 A2 1.83912 0.00111 0.00829 -0.01116 -0.00257 1.83655 A3 1.87945 -0.00222 0.00608 -0.01656 -0.01042 1.86902 A4 1.91673 -0.00427 0.00109 -0.01539 -0.01452 1.90222 A5 1.91673 -0.00427 0.00109 -0.01539 -0.01452 1.90221 A6 1.87945 -0.00222 0.00608 -0.01656 -0.01042 1.86902 A7 1.83912 0.00111 0.00829 -0.01116 -0.00257 1.83655 A8 2.16237 0.00442 -0.02767 0.07018 0.04209 2.20446 A9 2.05888 -0.00219 0.01412 -0.03778 -0.02414 2.03474 A10 2.05888 -0.00219 0.01412 -0.03778 -0.02414 2.03474 D1 -1.65101 -0.00092 0.00345 -0.03761 -0.03438 -1.68540 D2 1.65101 0.00092 -0.00345 0.03761 0.03439 1.68540 D3 1.72100 0.00205 -0.00553 0.01283 0.00725 1.72825 D4 -1.65325 0.00180 -0.00676 0.04386 0.03697 -1.61628 D5 1.77151 -0.00074 -0.00603 0.01271 0.00662 1.77812 D6 -1.28442 -0.00104 -0.01802 0.09042 0.07238 -1.21204 D7 1.65325 -0.00180 0.00676 -0.04386 -0.03697 1.61628 D8 -1.77151 0.00074 0.00603 -0.01271 -0.00661 -1.77812 D9 1.28442 0.00104 0.01802 -0.09042 -0.07237 1.21204 D10 -1.72099 -0.00205 0.00553 -0.01283 -0.00725 -1.72825 Item Value Threshold Converged? Maximum Force 0.030368 0.000450 NO RMS Force 0.008816 0.000300 NO Maximum Displacement 0.133471 0.001800 NO RMS Displacement 0.054311 0.001200 NO Predicted change in Energy=-4.484240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.317287 -1.139275 0.547637 2 16 0 0.769699 -2.386464 -0.552920 3 16 0 -1.160732 -2.138647 0.642423 4 16 0 -2.426682 -0.544970 -0.438575 5 16 0 -1.050392 2.254446 -0.438501 6 16 0 0.984677 2.225169 0.642535 7 16 0 2.359830 0.847906 -0.552836 8 7 0 -2.079768 1.022481 0.253340 9 1 0 -2.408201 1.183925 1.204806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.271945 0.000000 3 S 3.619992 2.284036 0.000000 4 S 4.881707 3.690668 2.304559 0.000000 5 S 4.881709 4.986368 4.525465 3.119440 0.000000 6 S 3.619992 4.768908 4.862681 4.525466 2.304561 7 S 2.271947 3.604118 4.768910 4.986367 3.690670 8 N 4.908553 4.515576 3.314927 1.748142 1.748141 9 H 5.306540 5.092772 3.593318 2.385397 2.385397 6 7 8 9 6 S 0.000000 7 S 2.284034 0.000000 8 N 3.314929 4.515576 0.000000 9 H 3.593321 5.092772 1.019421 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 0.000009 -2.487822 0.471616 2 16 0 -1.802052 -1.618014 -0.604369 3 16 0 -2.431341 0.188628 0.643374 4 16 0 -1.559728 2.058114 -0.384392 5 16 0 1.559712 2.058128 -0.384391 6 16 0 2.431340 0.188644 0.643373 7 16 0 1.802065 -1.618000 -0.604369 8 7 0 -0.000009 2.418331 0.318118 9 1 0 -0.000011 2.756830 1.279699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6337927 0.6234330 0.3439885 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1001.3494382010 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= 102 RedAO= T EigKep= 3.45D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707117 -0.001014 -0.001014 0.707095 Ang= -90.00 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.62945659 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0034 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 -0.000239850 0.000118073 -0.000504450 2 16 -0.001663910 -0.000265698 0.000962814 3 16 0.004830128 -0.003239625 0.001393971 4 16 -0.001289697 0.005710637 -0.002177807 5 16 -0.005309246 -0.002466026 -0.002177941 6 16 0.005514722 -0.001846379 0.001393973 7 16 -0.000805706 0.001479609 0.000962856 8 7 0.000864273 -0.000425033 -0.000402714 9 1 -0.001900713 0.000934441 0.000549296 ------------------------------------------------------------------- Cartesian Forces: Max 0.005710637 RMS 0.002459286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005056752 RMS 0.001828577 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.74D-03 DEPred=-4.48D-03 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.4270D+00 6.7620D-01 Trust test= 8.33D-01 RLast= 2.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00252 0.00302 0.05862 0.05897 Eigenvalues --- 0.09136 0.11089 0.11821 0.12682 0.14671 Eigenvalues --- 0.15968 0.23574 0.24889 0.24983 0.25009 Eigenvalues --- 0.25057 0.25248 0.25259 0.25262 0.30309 Eigenvalues --- 0.48135 RFO step: Lambda=-2.50788117D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07678. Iteration 1 RMS(Cart)= 0.20485881 RMS(Int)= 0.03537429 Iteration 2 RMS(Cart)= 0.03382912 RMS(Int)= 0.00413680 Iteration 3 RMS(Cart)= 0.00134565 RMS(Int)= 0.00379228 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00379228 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00379228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29335 -0.00020 -0.00201 0.02394 0.02214 4.31549 R2 4.29336 -0.00020 -0.00201 0.02394 0.02214 4.31549 R3 4.31620 -0.00187 -0.00160 0.01559 0.01403 4.33024 R4 4.35499 0.00506 -0.00433 0.06348 0.05907 4.41406 R5 3.30351 -0.00232 -0.00820 -0.00090 -0.00933 3.29417 R6 4.35499 0.00506 -0.00433 0.06348 0.05907 4.41406 R7 3.30351 -0.00232 -0.00820 -0.00090 -0.00933 3.29417 R8 4.31620 -0.00187 -0.00160 0.01559 0.01404 4.33024 R9 1.92643 0.00127 0.00030 -0.00129 -0.00099 1.92544 A1 1.83202 0.00056 -0.00017 0.00419 -0.00069 1.83133 A2 1.83655 -0.00025 0.00020 -0.00901 -0.01441 1.82214 A3 1.86902 -0.00014 0.00080 -0.00975 -0.01276 1.85626 A4 1.90222 0.00055 0.00111 -0.00460 -0.00968 1.89253 A5 1.90221 0.00055 0.00111 -0.00460 -0.00968 1.89253 A6 1.86902 -0.00014 0.00080 -0.00975 -0.01276 1.85626 A7 1.83655 -0.00025 0.00020 -0.00901 -0.01441 1.82214 A8 2.20446 -0.00267 -0.00323 0.02423 0.01378 2.21824 A9 2.03474 0.00136 0.00185 -0.00553 -0.00264 2.03211 A10 2.03474 0.00136 0.00185 -0.00553 -0.00264 2.03211 D1 -1.68540 0.00037 0.00264 0.13613 0.14296 -1.54243 D2 1.68540 -0.00037 -0.00264 -0.13614 -0.14297 1.54243 D3 1.72825 -0.00024 -0.00056 0.15199 0.14741 1.87566 D4 -1.61628 -0.00205 -0.00284 -0.15429 -0.15062 -1.76689 D5 1.77812 -0.00084 -0.00051 -0.20123 -0.20485 1.57327 D6 -1.21204 -0.00145 -0.00556 -0.30773 -0.31327 -1.52531 D7 1.61628 0.00205 0.00284 0.15430 0.15062 1.76690 D8 -1.77812 0.00084 0.00051 0.20123 0.20485 -1.57327 D9 1.21204 0.00145 0.00556 0.30772 0.31326 1.52531 D10 -1.72825 0.00024 0.00056 -0.15198 -0.14741 -1.87566 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.613254 0.001800 NO RMS Displacement 0.226927 0.001200 NO Predicted change in Energy=-1.640449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.512346 -1.235168 0.359816 2 16 0 0.788567 -2.405555 -0.575000 3 16 0 -0.995508 -1.989318 0.801453 4 16 0 -2.412830 -0.552875 -0.374934 5 16 0 -1.035672 2.248297 -0.374865 6 16 0 0.967324 2.003134 0.801556 7 16 0 2.386474 0.844626 -0.574913 8 7 0 -2.172264 1.067956 0.219866 9 1 0 -2.732721 1.343477 1.024931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.283660 0.000000 3 S 3.615084 2.291463 0.000000 4 S 5.026206 3.704239 2.335820 0.000000 5 S 5.026203 5.002623 4.398036 3.121399 0.000000 6 S 3.615084 4.622056 4.448864 4.398040 2.335821 7 S 2.283661 3.621738 4.622059 5.002632 3.704240 8 N 5.222024 4.632883 3.327149 1.743202 1.743202 9 H 5.882391 5.386510 3.765019 2.378677 2.378677 6 7 8 9 6 S 0.000000 7 S 2.291462 0.000000 8 N 3.327151 4.632887 0.000000 9 H 3.765020 5.386512 1.018898 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 2.636531 -0.000020 0.339082 2 16 0 1.609167 -1.810879 -0.599222 3 16 0 -0.180238 -2.224430 0.771109 4 16 0 -2.081859 -1.560686 -0.411824 5 16 0 -2.081834 1.560713 -0.411828 6 16 0 -0.180204 2.224433 0.771109 7 16 0 1.609196 1.810859 -0.599219 8 7 0 -2.583107 0.000018 0.181223 9 1 0 -3.210385 0.000024 0.984140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6660545 0.5961343 0.3478933 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.9020415698 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= 102 RedAO= T EigKep= 3.52D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707109 -0.001404 -0.001404 -0.707101 Ang= -90.00 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.62824445 A.U. after 16 cycles NFock= 16 Conv=0.75D-08 -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 -0.003534222 0.001737709 -0.002556181 2 16 -0.001216750 0.002544320 0.003261193 3 16 0.001866264 -0.003047410 -0.000222157 4 16 0.002104021 0.002893841 -0.002192266 5 16 -0.001006512 -0.003433226 -0.002192317 6 16 0.003552708 0.000383181 -0.000222145 7 16 -0.002757918 -0.000590528 0.003261129 8 7 -0.001554444 0.000764307 -0.002396278 9 1 0.002546853 -0.001252193 0.003259021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552708 RMS 0.002337238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004649011 RMS 0.002408665 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= 1.21D-03 DEPred=-1.64D-03 R=-7.39D-01 Trust test=-7.39D-01 RLast= 6.48D-01 DXMaxT set to 4.24D-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 -0.66888. Iteration 1 RMS(Cart)= 0.14677338 RMS(Int)= 0.00921818 Iteration 2 RMS(Cart)= 0.01173400 RMS(Int)= 0.00082907 Iteration 3 RMS(Cart)= 0.00008469 RMS(Int)= 0.00082524 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00082524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31549 -0.00271 -0.01481 0.00000 -0.01485 4.30065 R2 4.31549 -0.00271 -0.01481 0.00000 -0.01485 4.30065 R3 4.33024 -0.00440 -0.00939 0.00000 -0.00940 4.32084 R4 4.41406 0.00041 -0.03951 0.00000 -0.03950 4.37456 R5 3.29417 -0.00155 0.00624 0.00000 0.00629 3.30046 R6 4.41406 0.00041 -0.03951 0.00000 -0.03950 4.37457 R7 3.29417 -0.00155 0.00624 0.00000 0.00629 3.30046 R8 4.33024 -0.00440 -0.00939 0.00000 -0.00940 4.32084 R9 1.92544 0.00086 0.00066 0.00000 0.00066 1.92610 A1 1.83133 0.00189 0.00046 0.00000 0.00136 1.83269 A2 1.82214 0.00074 0.00964 0.00000 0.01087 1.83301 A3 1.85626 -0.00465 0.00854 0.00000 0.00960 1.86586 A4 1.89253 0.00111 0.00648 0.00000 0.00780 1.90034 A5 1.89253 0.00111 0.00648 0.00000 0.00780 1.90034 A6 1.85626 -0.00465 0.00854 0.00000 0.00960 1.86586 A7 1.82214 0.00074 0.00964 0.00000 0.01087 1.83301 A8 2.21824 -0.00054 -0.00922 0.00000 -0.00781 2.21043 A9 2.03211 0.00025 0.00176 0.00000 0.00163 2.03374 A10 2.03211 0.00025 0.00176 0.00000 0.00163 2.03374 D1 -1.54243 -0.00179 -0.09563 0.00000 -0.09662 -1.63906 D2 1.54243 0.00179 0.09563 0.00000 0.09662 1.63905 D3 1.87566 -0.00223 -0.09860 0.00000 -0.09778 1.77788 D4 -1.76689 0.00041 0.10074 0.00000 0.09941 -1.66748 D5 1.57327 0.00266 0.13702 0.00000 0.13780 1.71108 D6 -1.52531 0.00369 0.20954 0.00000 0.20953 -1.31578 D7 1.76690 -0.00041 -0.10075 0.00000 -0.09942 1.66748 D8 -1.57327 -0.00266 -0.13702 0.00000 -0.13780 -1.71108 D9 1.52531 -0.00369 -0.20954 0.00000 -0.20953 1.31578 D10 -1.87566 0.00223 0.09860 0.00000 0.09778 -1.77788 Item Value Threshold Converged? Maximum Force 0.004649 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.394758 0.001800 NO RMS Displacement 0.150888 0.001200 NO Predicted change in Energy=-3.763113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.387028 -1.173561 0.486660 2 16 0 0.777691 -2.394322 -0.561701 3 16 0 -1.107971 -2.093458 0.695991 4 16 0 -2.421920 -0.548326 -0.419785 5 16 0 -1.044826 2.252722 -0.419713 6 16 0 0.981112 2.155791 0.696101 7 16 0 2.370935 0.846377 -0.561616 8 7 0 -2.112508 1.038577 0.240794 9 1 0 -2.523824 1.240771 1.151180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.275804 0.000000 3 S 3.620089 2.286489 0.000000 4 S 4.933410 3.696667 2.314919 0.000000 5 S 4.933411 4.993670 4.487545 3.121259 0.000000 6 S 3.620089 4.725142 4.735017 4.487547 2.314921 7 S 2.275805 3.611170 4.725144 4.993672 3.696669 8 N 5.019942 4.558733 3.320534 1.746529 1.746528 9 H 5.512445 5.200756 3.650879 2.383104 2.383104 6 7 8 9 6 S 0.000000 7 S 2.286487 0.000000 8 N 3.320535 4.558734 0.000000 9 H 3.650881 5.200757 1.019248 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 2.540311 -0.000022 0.428223 2 16 0 1.615794 -1.805598 -0.603497 3 16 0 -0.186050 -2.367507 0.687102 4 16 0 -2.066835 -1.560613 -0.394756 5 16 0 -2.066809 1.560647 -0.394757 6 16 0 -0.186008 2.367510 0.687102 7 16 0 1.615826 1.805572 -0.603496 8 7 0 -2.477241 0.000021 0.273340 9 1 0 -2.918980 0.000024 1.191890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6361935 0.6201734 0.3447898 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.6864079799 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= 102 RedAO= T EigKep= 3.48D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707111 -0.000454 -0.000454 -0.707102 Ang= -90.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001336 0.000001 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.62985585 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0034 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 -0.001328210 0.000653157 -0.001351790 2 16 -0.001601897 0.000705210 0.001837358 3 16 0.003889921 -0.003083770 0.000763122 4 16 -0.000132455 0.004903269 -0.001978518 5 16 -0.003963314 -0.002889361 -0.001978641 6 16 0.004817212 -0.001197026 0.000763131 7 16 -0.001536720 0.000837570 0.001837366 8 7 0.000161845 -0.000079653 -0.000923985 9 1 -0.000306382 0.000150605 0.001031957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903269 RMS 0.002154700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003419117 RMS 0.001571888 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 -- RFO/linear search 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 --- 0.00230 0.00264 0.01619 0.05681 0.06149 Eigenvalues --- 0.08610 0.10679 0.11811 0.12241 0.13273 Eigenvalues --- 0.15980 0.22343 0.24424 0.24882 0.25005 Eigenvalues --- 0.25247 0.25258 0.25262 0.25975 0.30090 Eigenvalues --- 0.48005 RFO step: Lambda=-4.13511402D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00782. Iteration 1 RMS(Cart)= 0.01933455 RMS(Int)= 0.00026379 Iteration 2 RMS(Cart)= 0.00026784 RMS(Int)= 0.00014454 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30065 -0.00107 -0.00006 -0.00038 -0.00042 4.30022 R2 4.30065 -0.00107 -0.00006 -0.00038 -0.00042 4.30022 R3 4.32084 -0.00278 -0.00004 -0.00977 -0.00981 4.31103 R4 4.37456 0.00342 -0.00015 0.02517 0.02501 4.39958 R5 3.30046 -0.00231 0.00002 -0.00884 -0.00883 3.29163 R6 4.37457 0.00342 -0.00015 0.02517 0.02501 4.39958 R7 3.30046 -0.00231 0.00002 -0.00884 -0.00883 3.29163 R8 4.32084 -0.00278 -0.00004 -0.00977 -0.00980 4.31103 R9 1.92610 0.00108 0.00000 0.00239 0.00240 1.92850 A1 1.83269 0.00102 -0.00001 0.00955 0.00951 1.84221 A2 1.83301 0.00009 0.00003 -0.00428 -0.00416 1.82885 A3 1.86586 -0.00168 0.00002 -0.01075 -0.01073 1.85513 A4 1.90034 0.00081 0.00001 -0.00003 -0.00014 1.90019 A5 1.90034 0.00081 0.00001 -0.00003 -0.00014 1.90019 A6 1.86586 -0.00168 0.00002 -0.01075 -0.01073 1.85513 A7 1.83301 0.00009 0.00003 -0.00428 -0.00416 1.82885 A8 2.21043 -0.00189 -0.00005 -0.01251 -0.01294 2.19749 A9 2.03374 0.00095 0.00001 0.00885 0.00843 2.04216 A10 2.03374 0.00095 0.00001 0.00885 0.00843 2.04216 D1 -1.63906 -0.00041 -0.00036 -0.01885 -0.01928 -1.65833 D2 1.63905 0.00041 0.00036 0.01885 0.01928 1.65833 D3 1.77788 -0.00092 -0.00039 -0.01858 -0.01904 1.75884 D4 -1.66748 -0.00118 0.00040 0.00370 0.00404 -1.66344 D5 1.71108 0.00044 0.00052 0.02990 0.03037 1.74145 D6 -1.31578 0.00019 0.00081 -0.02701 -0.02621 -1.34199 D7 1.66748 0.00118 -0.00040 -0.00370 -0.00404 1.66344 D8 -1.71108 -0.00044 -0.00052 -0.02990 -0.03037 -1.74144 D9 1.31578 -0.00019 -0.00081 0.02701 0.02621 1.34199 D10 -1.77788 0.00092 0.00039 0.01857 0.01904 -1.75884 Item Value Threshold Converged? Maximum Force 0.003419 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.047477 0.001800 NO RMS Displacement 0.019402 0.001200 NO Predicted change in Energy=-2.082265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.362294 -1.161401 0.493258 2 16 0 0.771307 -2.398307 -0.563666 3 16 0 -1.112849 -2.118581 0.691737 4 16 0 -2.413084 -0.542340 -0.424131 5 16 0 -1.044171 2.242073 -0.424057 6 16 0 0.998028 2.174998 0.691848 7 16 0 2.370188 0.853865 -0.563583 8 7 0 -2.096569 1.030741 0.253582 9 1 0 -2.529427 1.243525 1.152921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.275580 0.000000 3 S 3.610015 2.281300 0.000000 4 S 4.901946 3.688419 2.328156 0.000000 5 S 4.901948 4.984834 4.501668 3.102721 0.000000 6 S 3.610016 4.747929 4.784415 4.501668 2.328158 7 S 2.275581 3.623954 4.747928 4.984830 3.688419 8 N 4.974373 4.544335 3.328350 1.741855 1.741855 9 H 5.490697 5.206194 3.677383 2.385360 2.385360 6 7 8 9 6 S 0.000000 7 S 2.281299 0.000000 8 N 3.328352 4.544333 0.000000 9 H 3.677386 5.206193 1.020516 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 2.513814 0.000048 0.434372 2 16 0 1.611904 -1.811946 -0.605579 3 16 0 -0.178207 -2.392210 0.684045 4 16 0 -2.061345 -1.551400 -0.396297 5 16 0 -2.061407 1.551321 -0.396296 6 16 0 -0.178299 2.392205 0.684045 7 16 0 1.611831 1.812007 -0.605580 8 7 0 -2.458436 -0.000048 0.289039 9 1 0 -2.923612 -0.000058 1.197370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6302997 0.6260969 0.3449863 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.7375105270 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= 102 RedAO= T EigKep= 3.49D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000065 -0.000014 Ang= 0.01 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.63012295 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0034 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 -0.000243668 0.000119917 -0.001092804 2 16 -0.001440289 0.000853356 0.001802439 3 16 0.002640735 -0.001651938 -0.000226403 4 16 -0.000288338 0.001857945 -0.000918235 5 16 -0.001647133 -0.000906337 -0.000918183 6 16 0.002920493 -0.001082290 -0.000226433 7 16 -0.001555214 0.000619191 0.001802408 8 7 -0.000941767 0.000463085 -0.000277929 9 1 0.000555179 -0.000272928 0.000055141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920493 RMS 0.001264851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002242609 RMS 0.000870175 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 Update second derivatives using D2CorX and points 3 4 6 5 7 8 DE= -2.67D-04 DEPred=-2.08D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 7.1352D-01 2.5082D-01 Trust test= 1.28D+00 RLast= 8.36D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00348 0.01630 0.05317 0.06129 Eigenvalues --- 0.06544 0.10438 0.11207 0.11819 0.12418 Eigenvalues --- 0.15995 0.19721 0.24052 0.24872 0.25009 Eigenvalues --- 0.25247 0.25262 0.25337 0.25495 0.29770 Eigenvalues --- 0.48344 RFO step: Lambda=-6.16303364D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40191. Iteration 1 RMS(Cart)= 0.08657752 RMS(Int)= 0.00495086 Iteration 2 RMS(Cart)= 0.00500773 RMS(Int)= 0.00283382 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00283382 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00283382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30022 -0.00079 -0.00017 -0.00158 -0.00213 4.29809 R2 4.30022 -0.00079 -0.00017 -0.00158 -0.00214 4.29809 R3 4.31103 -0.00224 -0.00394 -0.02351 -0.02755 4.28349 R4 4.39958 0.00181 0.01005 0.05254 0.06275 4.46233 R5 3.29163 -0.00066 -0.00355 -0.00219 -0.00532 3.28631 R6 4.39958 0.00181 0.01005 0.05254 0.06275 4.46233 R7 3.29163 -0.00066 -0.00355 -0.00219 -0.00532 3.28631 R8 4.31103 -0.00224 -0.00394 -0.02350 -0.02754 4.28349 R9 1.92850 -0.00024 0.00096 0.00089 0.00186 1.93035 A1 1.84221 0.00004 0.00382 0.01433 0.01442 1.85663 A2 1.82885 0.00068 -0.00167 -0.00193 -0.00554 1.82331 A3 1.85513 -0.00065 -0.00431 -0.01888 -0.02389 1.83124 A4 1.90019 0.00025 -0.00006 -0.00256 -0.00279 1.89740 A5 1.90019 0.00025 -0.00006 -0.00256 -0.00279 1.89740 A6 1.85513 -0.00065 -0.00431 -0.01888 -0.02389 1.83124 A7 1.82885 0.00068 -0.00167 -0.00193 -0.00554 1.82331 A8 2.19749 -0.00058 -0.00520 -0.02030 -0.03287 2.16462 A9 2.04216 0.00028 0.00339 0.00397 -0.00097 2.04120 A10 2.04216 0.00028 0.00339 0.00397 -0.00097 2.04120 D1 -1.65833 0.00030 -0.00775 0.08486 0.07858 -1.57975 D2 1.65833 -0.00030 0.00775 -0.08488 -0.07859 1.57974 D3 1.75884 0.00001 -0.00765 0.07777 0.06806 1.82689 D4 -1.66344 -0.00022 0.00162 -0.10631 -0.10471 -1.76815 D5 1.74145 -0.00012 0.01221 -0.10607 -0.09294 1.64851 D6 -1.34199 0.00050 -0.01053 0.15560 0.14405 -1.19794 D7 1.66344 0.00022 -0.00162 0.10634 0.10474 1.76818 D8 -1.74144 0.00012 -0.01221 0.10605 0.09291 -1.64853 D9 1.34199 -0.00050 0.01053 -0.15563 -0.14407 1.19792 D10 -1.75884 -0.00001 0.00765 -0.07775 -0.06804 -1.82687 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.198254 0.001800 NO RMS Displacement 0.087361 0.001200 NO Predicted change in Energy=-3.225656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.424583 -1.192021 0.409766 2 16 0 0.754763 -2.400163 -0.552118 3 16 0 -1.046295 -2.033098 0.774339 4 16 0 -2.401660 -0.530460 -0.442664 5 16 0 -1.046591 2.225745 -0.442612 6 16 0 0.970974 2.070086 0.774447 7 16 0 2.361577 0.868108 -0.552017 8 7 0 -2.176127 1.069853 0.199520 9 1 0 -2.535507 1.246522 1.139251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.274451 0.000000 3 S 3.589891 2.266723 0.000000 4 S 4.945394 3.670256 2.361362 0.000000 5 S 4.945374 4.965470 4.429301 3.071298 0.000000 6 S 3.589891 4.667939 4.572252 4.429318 2.361362 7 S 2.274451 3.641902 4.667955 4.965519 3.670253 8 N 5.130966 4.603921 3.351901 1.739042 1.739042 9 H 5.575045 5.194701 3.620334 2.382863 2.382863 6 7 8 9 6 S 0.000000 7 S 2.266724 0.000000 8 N 3.351902 4.603940 0.000000 9 H 3.620324 5.194710 1.021499 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 2.573915 -0.000168 0.344746 2 16 0 1.590522 -1.821046 -0.598900 3 16 0 -0.162665 -2.286116 0.760541 4 16 0 -2.064293 -1.535523 -0.421175 5 16 0 -2.064073 1.535775 -0.421195 6 16 0 -0.162368 2.286136 0.760543 7 16 0 1.590775 1.820856 -0.598883 8 7 0 -2.555773 0.000165 0.230266 9 1 0 -2.938613 0.000199 1.177310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6527745 0.6125169 0.3497615 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1003.1906420903 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002395 0.000042 Ang= -0.27 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.62932454 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0034 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 0.000297529 -0.000146307 -0.000265688 2 16 0.000472519 0.000649318 0.000825317 3 16 -0.001675393 0.000336511 -0.002542184 4 16 -0.001901204 -0.004354316 0.001838266 5 16 0.002286720 0.004165232 0.001838455 6 16 -0.001289255 0.001120964 -0.002542364 7 16 -0.000226012 -0.000770685 0.000825451 8 7 0.004361067 -0.002144290 0.001159420 9 1 -0.002325971 0.001143573 -0.001136672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361067 RMS 0.001985888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003583889 RMS 0.001756711 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 7 9 8 DE= 7.98D-04 DEPred=-3.23D-04 R=-2.48D+00 Trust test=-2.48D+00 RLast= 3.38D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -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 -0.76645. Iteration 1 RMS(Cart)= 0.06736402 RMS(Int)= 0.00245739 Iteration 2 RMS(Cart)= 0.00289362 RMS(Int)= 0.00049788 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00049788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29809 0.00026 0.00163 0.00000 0.00171 4.29980 R2 4.29809 0.00026 0.00164 0.00000 0.00171 4.29980 R3 4.28349 0.00008 0.02111 0.00000 0.02114 4.30462 R4 4.46233 -0.00226 -0.04810 0.00000 -0.04813 4.41420 R5 3.28631 0.00328 0.00407 0.00000 0.00399 3.29030 R6 4.46233 -0.00226 -0.04809 0.00000 -0.04813 4.41420 R7 3.28631 0.00328 0.00407 0.00000 0.00399 3.29030 R8 4.28349 0.00008 0.02111 0.00000 0.02113 4.30462 R9 1.93035 -0.00001 -0.00142 0.00000 -0.00142 1.92893 A1 1.85663 -0.00017 -0.01105 0.00000 -0.01040 1.84623 A2 1.82331 0.00160 0.00424 0.00000 0.00459 1.82791 A3 1.83124 0.00067 0.01831 0.00000 0.01844 1.84968 A4 1.89740 -0.00003 0.00214 0.00000 0.00212 1.89952 A5 1.89740 -0.00003 0.00214 0.00000 0.00212 1.89952 A6 1.83124 0.00067 0.01831 0.00000 0.01844 1.84968 A7 1.82331 0.00160 0.00424 0.00000 0.00459 1.82791 A8 2.16462 0.00268 0.02519 0.00000 0.02648 2.19110 A9 2.04120 -0.00088 0.00074 0.00000 0.00222 2.04341 A10 2.04120 -0.00088 0.00074 0.00000 0.00222 2.04342 D1 -1.57975 -0.00046 -0.06022 0.00000 -0.06051 -1.64027 D2 1.57974 0.00046 0.06024 0.00000 0.06053 1.64026 D3 1.82689 -0.00103 -0.05216 0.00000 -0.05182 1.77507 D4 -1.76815 0.00358 0.08025 0.00000 0.08029 -1.68787 D5 1.64851 0.00089 0.07123 0.00000 0.07115 1.71966 D6 -1.19794 -0.00255 -0.11040 0.00000 -0.11034 -1.30827 D7 1.76818 -0.00358 -0.08028 0.00000 -0.08031 1.68787 D8 -1.64853 -0.00089 -0.07121 0.00000 -0.07113 -1.71966 D9 1.19792 0.00255 0.11042 0.00000 0.11035 1.30827 D10 -1.82687 0.00103 0.05215 0.00000 0.05180 -1.77507 Item Value Threshold Converged? Maximum Force 0.003584 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.154270 0.001800 NO RMS Displacement 0.067162 0.001200 NO Predicted change in Energy=-1.061033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.377526 -1.168888 0.473645 2 16 0 0.767383 -2.399259 -0.561188 3 16 0 -1.097954 -2.099785 0.711485 4 16 0 -2.410718 -0.539981 -0.428717 5 16 0 -1.044591 2.238752 -0.428649 6 16 0 0.992238 2.151722 0.711596 7 16 0 2.368551 0.857555 -0.561101 8 7 0 -2.115214 1.039907 0.240792 9 1 0 -2.531505 1.244549 1.150048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.275357 0.000000 3 S 3.605842 2.277908 0.000000 4 S 4.912948 3.684398 2.335893 0.000000 5 S 4.912945 4.981161 4.486163 3.096395 0.000000 6 S 3.605842 4.730959 4.737533 4.486167 2.335895 7 S 2.275358 3.629129 4.730961 4.981169 3.684398 8 N 5.011757 4.558553 3.333772 1.741153 1.741153 9 H 5.511876 5.204644 3.664965 2.385715 2.385715 6 7 8 9 6 S 0.000000 7 S 2.277907 0.000000 8 N 3.333774 4.558556 0.000000 9 H 3.664965 5.204646 1.020746 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 2.528511 -0.000072 0.413324 2 16 0 1.606930 -1.814609 -0.604219 3 16 0 -0.174792 -2.368761 0.702398 4 16 0 -2.062269 -1.548140 -0.402323 5 16 0 -2.062178 1.548255 -0.402327 6 16 0 -0.174656 2.368772 0.702398 7 16 0 1.607036 1.814520 -0.604217 8 7 0 -2.481342 0.000070 0.275198 9 1 0 -2.927933 0.000084 1.193064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6350706 0.6228121 0.3459417 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1001.1606876970 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000568 0.000024 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001827 -0.000018 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.63020075 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0034 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 -0.000148924 0.000073305 -0.000884100 2 16 -0.000984969 0.000829321 0.001599739 3 16 0.001644331 -0.001165503 -0.000801989 4 16 -0.000586809 0.000596776 -0.000147781 5 16 -0.000830949 0.000100308 -0.000147706 6 16 0.001927046 -0.000590310 -0.000802036 7 16 -0.001258304 0.000273357 0.001599753 8 7 0.000275226 -0.000135293 -0.000110494 9 1 -0.000036648 0.000018039 -0.000305386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927046 RMS 0.000867095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722446 RMS 0.000616017 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 Update second derivatives using D2CorX and points 3 4 6 5 7 9 8 10 ITU= 0 -1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01598 0.01693 0.05710 0.06254 Eigenvalues --- 0.07061 0.10011 0.11492 0.11807 0.12258 Eigenvalues --- 0.15980 0.17292 0.24038 0.24868 0.25008 Eigenvalues --- 0.25247 0.25262 0.25306 0.25486 0.29812 Eigenvalues --- 0.48409 RFO step: Lambda=-1.07647451D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.01200320 RMS(Int)= 0.00008230 Iteration 2 RMS(Cart)= 0.00009887 RMS(Int)= 0.00002508 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29980 -0.00057 0.00000 -0.00386 -0.00385 4.29595 R2 4.29980 -0.00057 0.00000 -0.00386 -0.00385 4.29595 R3 4.30462 -0.00172 0.00000 -0.01350 -0.01350 4.29112 R4 4.41420 0.00084 0.00000 0.01260 0.01260 4.42680 R5 3.29030 0.00003 0.00000 -0.00129 -0.00129 3.28901 R6 4.41420 0.00084 0.00000 0.01260 0.01260 4.42680 R7 3.29030 0.00003 0.00000 -0.00129 -0.00129 3.28901 R8 4.30462 -0.00172 0.00000 -0.01350 -0.01350 4.29112 R9 1.92893 -0.00025 0.00000 -0.00024 -0.00024 1.92869 A1 1.84623 -0.00008 0.00000 0.00225 0.00227 1.84851 A2 1.82791 0.00086 0.00000 0.00602 0.00603 1.83393 A3 1.84968 -0.00035 0.00000 -0.00297 -0.00298 1.84670 A4 1.89952 0.00027 0.00000 0.00208 0.00205 1.90157 A5 1.89952 0.00027 0.00000 0.00208 0.00205 1.90157 A6 1.84968 -0.00035 0.00000 -0.00297 -0.00298 1.84669 A7 1.82791 0.00086 0.00000 0.00602 0.00603 1.83393 A8 2.19110 0.00012 0.00000 -0.00244 -0.00253 2.18857 A9 2.04341 -0.00005 0.00000 0.00225 0.00219 2.04561 A10 2.04342 -0.00005 0.00000 0.00225 0.00219 2.04561 D1 -1.64027 0.00012 0.00000 -0.00750 -0.00750 -1.64777 D2 1.64026 -0.00012 0.00000 0.00752 0.00752 1.64779 D3 1.77507 -0.00025 0.00000 -0.01194 -0.01193 1.76314 D4 -1.68787 0.00065 -0.00001 0.01128 0.01129 -1.67657 D5 1.71966 0.00006 0.00000 0.01415 0.01413 1.73379 D6 -1.30827 -0.00014 0.00001 -0.00814 -0.00813 -1.31641 D7 1.68787 -0.00065 0.00001 -0.01131 -0.01132 1.67655 D8 -1.71966 -0.00006 0.00000 -0.01413 -0.01410 -1.73377 D9 1.30827 0.00014 -0.00001 0.00816 0.00816 1.31643 D10 -1.77507 0.00025 0.00000 0.01191 0.01191 -1.76316 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.034449 0.001800 NO RMS Displacement 0.012026 0.001200 NO Predicted change in Energy=-5.411333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.367780 -1.164097 0.478212 2 16 0 0.763710 -2.397389 -0.558093 3 16 0 -1.103385 -2.118014 0.703760 4 16 0 -2.409755 -0.538640 -0.430513 5 16 0 -1.045073 2.237198 -0.430422 6 16 0 1.003360 2.167158 0.703870 7 16 0 2.364802 0.859313 -0.558025 8 7 0 -2.107328 1.036033 0.246369 9 1 0 -2.528393 1.243011 1.152752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.273319 0.000000 3 S 3.606913 2.270764 0.000000 4 S 4.903245 3.679960 2.342562 0.000000 5 S 4.903263 4.976686 4.500849 3.093160 0.000000 6 S 3.606913 4.741843 4.775047 4.500836 2.342563 7 S 2.273319 3.628995 4.741824 4.976638 3.679959 8 N 4.992085 4.547352 3.341425 1.740468 1.740468 9 H 5.497425 5.197832 3.678143 2.386438 2.386438 6 7 8 9 6 S 0.000000 7 S 2.270763 0.000000 8 N 3.341426 4.547331 0.000000 9 H 3.678154 5.197821 1.020621 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 2.519478 0.000607 0.415014 2 16 0 1.603553 -1.814120 -0.602741 3 16 0 -0.168965 -2.387563 0.695608 4 16 0 -2.061115 -1.547069 -0.400265 5 16 0 -2.061878 1.546091 -0.400246 6 16 0 -0.170115 2.387484 0.695607 7 16 0 1.602661 1.814875 -0.602758 8 7 0 -2.470916 -0.000594 0.285088 9 1 0 -2.921489 -0.000711 1.200867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6313549 0.6259018 0.3454571 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1001.0763945030 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000365 -0.000135 Ang= 0.04 deg. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2828.63026652 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0034 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 0.000241095 -0.000118467 -0.000045159 2 16 -0.000599844 0.000218386 0.000584646 3 16 0.000681922 -0.000249654 -0.000539755 4 16 -0.000383806 -0.000016683 0.000275656 5 16 -0.000220347 0.000313684 0.000275802 6 16 0.000613082 -0.000387635 -0.000539751 7 16 -0.000538327 0.000341501 0.000584414 8 7 0.000150373 -0.000073663 -0.000393319 9 1 0.000055852 -0.000027469 -0.000202533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681922 RMS 0.000379173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723419 RMS 0.000281217 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 9 8 10 11 DE= -6.58D-05 DEPred=-5.41D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 3.5676D-01 1.3481D-01 Trust test= 1.22D+00 RLast= 4.49D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00230 0.01603 0.01747 0.05873 0.06182 Eigenvalues --- 0.06338 0.08929 0.11815 0.12152 0.12388 Eigenvalues --- 0.15480 0.15987 0.23927 0.24868 0.25010 Eigenvalues --- 0.25216 0.25247 0.25262 0.26246 0.30328 Eigenvalues --- 0.48343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.60615110D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29798 -0.29798 Iteration 1 RMS(Cart)= 0.00261202 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29595 0.00003 -0.00115 0.00056 -0.00058 4.29537 R2 4.29595 0.00003 -0.00115 0.00056 -0.00059 4.29537 R3 4.29112 -0.00072 -0.00402 -0.00247 -0.00650 4.28462 R4 4.42680 0.00018 0.00376 0.00169 0.00544 4.43224 R5 3.28901 0.00003 -0.00039 -0.00003 -0.00041 3.28860 R6 4.42680 0.00018 0.00376 0.00168 0.00544 4.43224 R7 3.28901 0.00003 -0.00039 -0.00002 -0.00041 3.28859 R8 4.29112 -0.00072 -0.00402 -0.00247 -0.00650 4.28463 R9 1.92869 -0.00020 -0.00007 -0.00029 -0.00036 1.92833 A1 1.84851 -0.00022 0.00068 -0.00159 -0.00090 1.84760 A2 1.83393 0.00029 0.00180 0.00140 0.00320 1.83714 A3 1.84670 0.00021 -0.00089 0.00141 0.00052 1.84722 A4 1.90157 -0.00003 0.00061 0.00052 0.00112 1.90268 A5 1.90157 -0.00003 0.00061 0.00052 0.00112 1.90268 A6 1.84669 0.00021 -0.00089 0.00142 0.00053 1.84722 A7 1.83393 0.00029 0.00180 0.00140 0.00320 1.83713 A8 2.18857 0.00044 -0.00075 0.00404 0.00326 2.19183 A9 2.04561 -0.00022 0.00065 -0.00224 -0.00160 2.04400 A10 2.04561 -0.00022 0.00065 -0.00224 -0.00160 2.04400 D1 -1.64777 0.00017 -0.00224 0.00282 0.00058 -1.64719 D2 1.64779 -0.00017 0.00224 -0.00309 -0.00085 1.64694 D3 1.76314 0.00011 -0.00356 0.00316 -0.00040 1.76275 D4 -1.67657 0.00045 0.00336 0.00115 0.00452 -1.67205 D5 1.73379 -0.00015 0.00421 -0.00595 -0.00174 1.73205 D6 -1.31641 -0.00003 -0.00242 0.00011 -0.00232 -1.31872 D7 1.67655 -0.00045 -0.00337 -0.00078 -0.00416 1.67239 D8 -1.73377 0.00015 -0.00420 0.00563 0.00144 -1.73233 D9 1.31643 0.00003 0.00243 -0.00042 0.00201 1.31844 D10 -1.76316 -0.00011 0.00355 -0.00290 0.00065 -1.76251 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.006602 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-1.021527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.369462 -1.164927 0.477825 2 16 0 0.762857 -2.395868 -0.556667 3 16 0 -1.102519 -2.121508 0.702645 4 16 0 -2.412036 -0.538891 -0.429427 5 16 0 -1.046158 2.238820 -0.429616 6 16 0 1.006613 2.168576 0.702766 7 16 0 2.363396 0.859179 -0.556356 8 7 0 -2.107470 1.036067 0.245270 9 1 0 -2.528427 1.243125 1.151471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.273010 0.000000 3 S 3.608358 2.267326 0.000000 4 S 4.906909 3.680285 2.345442 0.000000 5 S 4.906669 4.976847 4.505291 3.095367 0.000000 6 S 3.608351 4.741279 4.780508 4.505485 2.345441 7 S 2.273009 3.627266 4.741534 4.977496 3.680290 8 N 4.994134 4.545333 3.345056 1.740250 1.740249 9 H 5.499257 5.195435 3.681768 2.385029 2.385029 6 7 8 9 6 S 0.000000 7 S 2.267326 0.000000 8 N 3.345054 4.545606 0.000000 9 H 3.681616 5.195577 1.020430 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 2.521476 -0.008503 0.413309 2 16 0 1.595306 -1.818900 -0.602193 3 16 0 -0.175050 -2.389692 0.694265 4 16 0 -2.068803 -1.540822 -0.398536 5 16 0 -2.058134 1.554527 -0.398793 6 16 0 -0.158942 2.390788 0.694289 7 16 0 1.607767 1.808344 -0.601961 8 7 0 -2.470975 0.008314 0.284768 9 1 0 -2.921110 0.009942 1.200548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6309200 0.6257652 0.3451439 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.9255385820 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000004 -0.000307 0.001806 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2828.63027892 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0034 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 0.000172803 -0.000085234 0.000203118 2 16 -0.000307937 -0.000047962 0.000115345 3 16 0.000204508 0.000075370 -0.000291557 4 16 -0.000080610 -0.000142569 0.000164532 5 16 0.000053176 0.000157594 0.000162556 6 16 0.000079421 -0.000206047 -0.000292201 7 16 -0.000162708 0.000273840 0.000118920 8 7 0.000049022 -0.000028722 -0.000156028 9 1 -0.000007677 0.000003731 -0.000024685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307937 RMS 0.000161854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265563 RMS 0.000125699 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 9 8 10 11 12 DE= -1.24D-05 DEPred=-1.02D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 3.5676D-01 4.6351D-02 Trust test= 1.21D+00 RLast= 1.55D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00230 0.01597 0.01785 0.05464 0.06160 Eigenvalues --- 0.06679 0.08018 0.11816 0.11972 0.12411 Eigenvalues --- 0.13229 0.15987 0.23782 0.24869 0.25011 Eigenvalues --- 0.25119 0.25247 0.25262 0.26545 0.30432 Eigenvalues --- 0.48325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.19104299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49046 -0.61264 0.12218 Iteration 1 RMS(Cart)= 0.00293310 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29537 0.00016 0.00018 0.00027 0.00046 4.29582 R2 4.29537 0.00017 0.00018 0.00029 0.00047 4.29584 R3 4.28462 -0.00026 -0.00154 -0.00096 -0.00249 4.28213 R4 4.43224 -0.00008 0.00113 -0.00121 -0.00008 4.43216 R5 3.28860 0.00004 -0.00004 0.00021 0.00017 3.28876 R6 4.43224 -0.00008 0.00113 -0.00116 -0.00003 4.43221 R7 3.28859 0.00004 -0.00004 0.00023 0.00019 3.28878 R8 4.28463 -0.00027 -0.00154 -0.00098 -0.00252 4.28211 R9 1.92833 -0.00001 -0.00015 0.00015 0.00000 1.92833 A1 1.84760 -0.00014 -0.00072 -0.00056 -0.00128 1.84632 A2 1.83714 -0.00001 0.00084 -0.00025 0.00059 1.83772 A3 1.84722 0.00026 0.00062 0.00113 0.00175 1.84897 A4 1.90268 -0.00006 0.00030 0.00012 0.00042 1.90310 A5 1.90268 -0.00006 0.00030 0.00014 0.00043 1.90311 A6 1.84722 0.00026 0.00062 0.00106 0.00168 1.84890 A7 1.83713 0.00000 0.00083 -0.00014 0.00069 1.83782 A8 2.19183 0.00013 0.00191 -0.00030 0.00162 2.19344 A9 2.04400 -0.00007 -0.00105 0.00018 -0.00087 2.04313 A10 2.04400 -0.00007 -0.00105 0.00018 -0.00087 2.04313 D1 -1.64719 0.00004 0.00120 0.00128 0.00248 -1.64471 D2 1.64694 -0.00003 -0.00133 0.00319 0.00186 1.64880 D3 1.76275 0.00006 0.00126 -0.00288 -0.00161 1.76113 D4 -1.67205 0.00013 0.00084 -0.00209 -0.00125 -1.67330 D5 1.73205 -0.00008 -0.00258 0.00303 0.00045 1.73249 D6 -1.31872 -0.00001 -0.00014 0.00225 0.00211 -1.31661 D7 1.67239 -0.00015 -0.00066 -0.00412 -0.00478 1.66762 D8 -1.73233 0.00008 0.00243 0.00210 0.00453 -1.72780 D9 1.31844 0.00001 -0.00001 0.00288 0.00287 1.32131 D10 -1.76251 -0.00007 -0.00114 -0.00145 -0.00258 -1.76509 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.007452 0.001800 NO RMS Displacement 0.002932 0.001200 NO Predicted change in Energy=-1.718595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.370670 -1.165470 0.478949 2 16 0 0.764165 -2.398018 -0.554317 3 16 0 -1.101732 -2.120937 0.701247 4 16 0 -2.410690 -0.538033 -0.430980 5 16 0 -1.047805 2.242763 -0.426558 6 16 0 1.007337 2.168109 0.701193 7 16 0 2.360659 0.857491 -0.557984 8 7 0 -2.107981 1.036907 0.244821 9 1 0 -2.528905 1.241761 1.151539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.273252 0.000000 3 S 3.608311 2.266006 0.000000 4 S 4.907449 3.681638 2.345399 0.000000 5 S 4.911412 4.983614 4.507408 3.096821 0.000000 6 S 3.608438 4.741831 4.779549 4.504213 2.345422 7 S 2.273258 3.625899 4.737599 4.972865 3.681559 8 N 4.996358 4.548247 3.345570 1.740338 1.740348 9 H 5.500270 5.196368 3.680669 2.384535 2.384544 6 7 8 9 6 S 0.000000 7 S 2.265994 0.000000 8 N 3.345609 4.543724 0.000000 9 H 3.683196 5.194031 1.020431 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 2.519342 0.133349 0.413940 2 16 0 1.697200 -1.727694 -0.600098 3 16 0 -0.039881 -2.394974 0.692987 4 16 0 -1.978231 -1.653520 -0.399690 5 16 0 -2.145720 1.438765 -0.395412 6 16 0 -0.292267 2.377907 0.692580 7 16 0 1.501761 1.892932 -0.603951 8 7 0 -2.468380 -0.130339 0.284744 9 1 0 -2.916621 -0.155886 1.201099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312593 0.6253499 0.3450366 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.9136149387 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 0.000059 -0.000093 -0.028103 Ang= 3.22 deg. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2828.63027140 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 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 0.000080218 -0.000045588 0.000195746 2 16 -0.000220719 -0.000029695 -0.000000263 3 16 0.000136266 -0.000029836 -0.000094136 4 16 -0.000069253 -0.000053507 0.000007090 5 16 0.000147283 -0.000037797 0.000026310 6 16 -0.000093809 -0.000113652 -0.000075663 7 16 0.000070232 0.000181734 -0.000056418 8 7 -0.000042135 0.000122092 -0.000001665 9 1 -0.000008083 0.000006249 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220719 RMS 0.000094604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159127 RMS 0.000080643 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 9 8 10 11 12 13 DE= 7.52D-06 DEPred=-1.72D-06 R=-4.37D+00 Trust test=-4.37D+00 RLast= 1.01D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00381 0.01544 0.01768 0.04089 0.06147 Eigenvalues --- 0.06336 0.07580 0.11456 0.11924 0.12008 Eigenvalues --- 0.13368 0.15993 0.22829 0.24567 0.24895 Eigenvalues --- 0.25227 0.25249 0.25361 0.25933 0.30366 Eigenvalues --- 0.48412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.09086508D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.27238 1.35606 -0.78432 0.15587 Iteration 1 RMS(Cart)= 0.00349094 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29582 0.00016 -0.00010 0.00038 0.00028 4.29611 R2 4.29584 0.00013 -0.00011 0.00038 0.00027 4.29611 R3 4.28213 -0.00012 -0.00016 -0.00123 -0.00139 4.28074 R4 4.43216 0.00002 0.00151 -0.00136 0.00015 4.43232 R5 3.28876 0.00006 -0.00018 0.00031 0.00013 3.28889 R6 4.43221 -0.00009 0.00148 -0.00138 0.00010 4.43231 R7 3.28878 0.00001 -0.00019 0.00026 0.00007 3.28885 R8 4.28211 -0.00005 -0.00015 -0.00122 -0.00137 4.28074 R9 1.92833 0.00001 -0.00019 0.00020 0.00001 1.92834 A1 1.84632 -0.00003 0.00001 -0.00062 -0.00061 1.84571 A2 1.83772 0.00000 0.00065 -0.00032 0.00033 1.83805 A3 1.84897 0.00008 -0.00048 0.00128 0.00080 1.84977 A4 1.90310 -0.00003 0.00008 0.00018 0.00026 1.90336 A5 1.90311 0.00000 0.00007 0.00017 0.00024 1.90335 A6 1.84890 0.00016 -0.00043 0.00129 0.00086 1.84976 A7 1.83782 -0.00016 0.00057 -0.00035 0.00022 1.83804 A8 2.19344 -0.00004 0.00126 -0.00054 0.00074 2.19418 A9 2.04313 0.00001 -0.00072 0.00030 -0.00041 2.04272 A10 2.04313 0.00002 -0.00072 0.00030 -0.00041 2.04273 D1 -1.64471 -0.00011 -0.00027 -0.00236 -0.00263 -1.64734 D2 1.64880 -0.00008 -0.00306 -0.00004 -0.00310 1.64570 D3 1.76113 0.00005 0.00279 0.00035 0.00313 1.76426 D4 -1.67330 0.00007 0.00199 0.00270 0.00469 -1.66861 D5 1.73249 -0.00010 -0.00362 -0.00094 -0.00456 1.72793 D6 -1.31661 -0.00003 -0.00173 -0.00175 -0.00348 -1.32009 D7 1.66762 0.00014 0.00263 0.00069 0.00332 1.67093 D8 -1.72780 0.00002 -0.00020 -0.00187 -0.00206 -1.72986 D9 1.32131 -0.00004 -0.00209 -0.00106 -0.00315 1.31816 D10 -1.76509 0.00001 0.00043 0.00199 0.00243 -1.76266 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.008123 0.001800 NO RMS Displacement 0.003490 0.001200 NO Predicted change in Energy=-2.245957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.371333 -1.165872 0.479389 2 16 0 0.763310 -2.394259 -0.556797 3 16 0 -1.101129 -2.121343 0.700510 4 16 0 -2.414989 -0.539391 -0.427532 5 16 0 -1.046982 2.239649 -0.429246 6 16 0 1.007092 2.167224 0.700706 7 16 0 2.364073 0.858476 -0.555171 8 7 0 -2.108820 1.036550 0.244543 9 1 0 -2.528171 1.243539 1.151508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.273401 0.000000 3 S 3.608297 2.265268 0.000000 4 S 4.911605 3.682232 2.345480 0.000000 5 S 4.909997 4.976598 4.505278 3.097500 0.000000 6 S 3.608278 4.737918 4.778744 4.506586 2.345476 7 S 2.273402 3.625291 4.739587 4.980940 3.682227 8 N 4.997759 4.545518 3.345988 1.740406 1.740385 9 H 5.501104 5.194779 3.682700 2.384327 2.384311 6 7 8 9 6 S 0.000000 7 S 2.265270 0.000000 8 N 3.345955 4.547310 0.000000 9 H 3.681643 5.195679 1.020434 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 2.523082 -0.052187 0.414144 2 16 0 1.563048 -1.844539 -0.602795 3 16 0 -0.215182 -2.385527 0.692067 4 16 0 -2.097799 -1.506413 -0.396138 5 16 0 -2.032199 1.590392 -0.397905 6 16 0 -0.116486 2.392198 0.692236 7 16 0 1.639521 1.779945 -0.601222 8 7 0 -2.471933 0.051011 0.284647 9 1 0 -2.920240 0.061031 1.201275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6313581 0.6252180 0.3449885 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.9088219956 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 -0.000073 -0.000053 0.036744 Ang= -4.21 deg. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2828.63027990 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0034 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 0.000045132 -0.000022145 0.000168760 2 16 -0.000028649 -0.000144935 -0.000117586 3 16 -0.000054804 0.000085369 0.000036285 4 16 0.000089320 0.000013133 -0.000040561 5 16 -0.000018826 -0.000027150 -0.000052626 6 16 -0.000013294 0.000000242 0.000029135 7 16 0.000020482 0.000114398 -0.000094430 8 7 -0.000034157 -0.000020452 0.000062719 9 1 -0.000005205 0.000001541 0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168760 RMS 0.000066942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135876 RMS 0.000057654 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 9 8 10 11 12 13 14 DE= -8.50D-06 DEPred=-2.25D-06 R= 3.79D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.7838D-01 3.2773D-02 Trust test= 3.79D+00 RLast= 1.09D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.01176 0.01612 0.01750 0.03278 0.05405 Eigenvalues --- 0.06155 0.07680 0.11678 0.11875 0.12013 Eigenvalues --- 0.13578 0.15995 0.20548 0.24222 0.24892 Eigenvalues --- 0.25227 0.25249 0.25424 0.26079 0.30129 Eigenvalues --- 0.48388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.84154316D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84536 0.31960 -0.33843 0.17892 -0.00545 Iteration 1 RMS(Cart)= 0.00118389 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29611 0.00012 0.00011 0.00050 0.00062 4.29672 R2 4.29611 0.00014 0.00012 0.00051 0.00062 4.29673 R3 4.28074 0.00005 0.00086 -0.00033 0.00053 4.28126 R4 4.43232 -0.00005 -0.00091 0.00046 -0.00046 4.43186 R5 3.28889 -0.00003 0.00007 -0.00004 0.00003 3.28893 R6 4.43231 0.00000 -0.00090 0.00047 -0.00043 4.43188 R7 3.28885 -0.00002 0.00008 -0.00005 0.00004 3.28889 R8 4.28074 0.00002 0.00085 -0.00033 0.00052 4.28126 R9 1.92834 0.00002 0.00006 -0.00003 0.00003 1.92837 A1 1.84571 0.00001 0.00005 0.00003 0.00008 1.84579 A2 1.83805 -0.00012 -0.00048 -0.00026 -0.00074 1.83732 A3 1.84977 0.00006 0.00006 0.00006 0.00012 1.84989 A4 1.90336 0.00000 -0.00015 0.00000 -0.00015 1.90321 A5 1.90335 -0.00002 -0.00015 -0.00002 -0.00017 1.90318 A6 1.84976 0.00003 0.00004 0.00005 0.00009 1.84986 A7 1.83804 -0.00006 -0.00044 -0.00025 -0.00069 1.83735 A8 2.19418 -0.00008 -0.00043 -0.00017 -0.00059 2.19359 A9 2.04272 0.00004 0.00021 0.00006 0.00027 2.04299 A10 2.04273 0.00004 0.00021 0.00007 0.00028 2.04300 D1 -1.64734 0.00001 0.00067 0.00009 0.00076 -1.64658 D2 1.64570 0.00007 0.00097 0.00009 0.00107 1.64677 D3 1.76426 -0.00003 -0.00075 0.00004 -0.00070 1.76356 D4 -1.66861 -0.00012 -0.00166 -0.00045 -0.00211 -1.67072 D5 1.72793 0.00004 0.00116 -0.00012 0.00104 1.72897 D6 -1.32009 0.00002 0.00124 0.00039 0.00163 -1.31846 D7 1.67093 0.00003 -0.00064 0.00022 -0.00042 1.67051 D8 -1.72986 -0.00001 0.00074 0.00031 0.00105 -1.72881 D9 1.31816 0.00001 0.00066 -0.00020 0.00046 1.31862 D10 -1.76266 0.00001 -0.00085 -0.00022 -0.00107 -1.76373 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002893 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-4.225799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.371126 -1.165753 0.479695 2 16 0 0.763748 -2.395790 -0.556250 3 16 0 -1.100980 -2.120543 0.700625 4 16 0 -2.413630 -0.538836 -0.428667 5 16 0 -1.047349 2.240569 -0.428453 6 16 0 1.006831 2.166833 0.700750 7 16 0 2.363337 0.858236 -0.556290 8 7 0 -2.108953 1.036869 0.244686 9 1 0 -2.528414 1.242988 1.151814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.273727 0.000000 3 S 3.607763 2.265547 0.000000 4 S 4.910401 3.682430 2.345239 0.000000 5 S 4.910573 4.979180 4.505218 3.097065 0.000000 6 S 3.607810 4.738846 4.777495 4.505083 2.345248 7 S 2.273732 3.625930 4.738613 4.978706 3.682386 8 N 4.997787 4.547203 3.345615 1.740424 1.740406 9 H 5.500843 5.195818 3.681642 2.384531 2.384526 6 7 8 9 6 S 0.000000 7 S 2.265543 0.000000 8 N 3.345582 4.546960 0.000000 9 H 3.681698 5.195660 1.020448 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 2.523359 0.006254 0.414550 2 16 0 1.606446 -1.809077 -0.602151 3 16 0 -0.160097 -2.389133 0.692286 4 16 0 -2.061391 -1.553582 -0.397248 5 16 0 -2.069231 1.543474 -0.397119 6 16 0 -0.171970 2.388347 0.692275 7 16 0 1.597258 1.816842 -0.602291 8 7 0 -2.472729 -0.006103 0.284799 9 1 0 -2.920875 -0.007282 1.201575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6314345 0.6251888 0.3450253 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.9136918688 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000024 0.000029 -0.011572 Ang= 1.33 deg. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2828.63028150 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0034 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 0.000034743 -0.000016112 0.000074722 2 16 -0.000043766 -0.000038158 -0.000020205 3 16 -0.000004493 0.000000591 0.000003636 4 16 0.000001999 0.000033537 -0.000020882 5 16 -0.000014325 -0.000021965 -0.000019744 6 16 -0.000014138 0.000000636 0.000002587 7 16 0.000014830 0.000057061 -0.000023098 8 7 0.000029168 -0.000017911 0.000010777 9 1 -0.000004018 0.000002321 -0.000007793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074722 RMS 0.000026592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063753 RMS 0.000021107 Search for a local minimum. Step number 15 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 9 8 10 11 12 13 14 15 DE= -1.60D-06 DEPred=-4.23D-07 R= 3.78D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-03 DXNew= 1.7838D-01 1.2136D-02 Trust test= 3.78D+00 RLast= 4.05D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.01566 0.01976 0.02418 0.04927 0.05312 Eigenvalues --- 0.06159 0.07694 0.10379 0.11867 0.12244 Eigenvalues --- 0.13176 0.13717 0.15997 0.23810 0.24894 Eigenvalues --- 0.25230 0.25250 0.25617 0.26422 0.30361 Eigenvalues --- 0.48367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.81367392D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00888 0.01260 0.00949 -0.08110 0.05013 Iteration 1 RMS(Cart)= 0.00087158 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29672 0.00006 0.00006 0.00057 0.00062 4.29734 R2 4.29673 0.00006 0.00006 0.00056 0.00062 4.29735 R3 4.28126 0.00000 0.00022 -0.00026 -0.00004 4.28123 R4 4.43186 0.00000 -0.00028 0.00025 -0.00002 4.43184 R5 3.28893 -0.00003 0.00003 -0.00017 -0.00014 3.28878 R6 4.43188 -0.00001 -0.00028 0.00025 -0.00003 4.43185 R7 3.28889 -0.00002 0.00003 -0.00011 -0.00008 3.28881 R8 4.28126 0.00000 0.00022 -0.00026 -0.00003 4.28122 R9 1.92837 0.00000 0.00002 -0.00001 0.00000 1.92837 A1 1.84579 0.00000 -0.00001 -0.00001 -0.00001 1.84578 A2 1.83732 -0.00001 -0.00014 -0.00012 -0.00026 1.83705 A3 1.84989 0.00001 0.00005 0.00016 0.00020 1.85009 A4 1.90321 -0.00001 -0.00004 -0.00016 -0.00020 1.90300 A5 1.90318 0.00000 -0.00004 -0.00016 -0.00020 1.90299 A6 1.84986 0.00002 0.00005 0.00019 0.00024 1.85009 A7 1.83735 -0.00002 -0.00014 -0.00015 -0.00029 1.83706 A8 2.19359 -0.00001 -0.00010 -0.00012 -0.00022 2.19337 A9 2.04299 0.00001 0.00005 0.00010 0.00014 2.04313 A10 2.04300 0.00001 0.00005 0.00010 0.00015 2.04315 D1 -1.64658 -0.00001 0.00000 -0.00080 -0.00080 -1.64737 D2 1.64677 0.00000 0.00004 0.00045 0.00050 1.64726 D3 1.76356 -0.00001 0.00003 -0.00047 -0.00043 1.76313 D4 -1.67072 0.00000 -0.00018 0.00077 0.00058 -1.67014 D5 1.72897 0.00003 0.00001 0.00100 0.00102 1.72999 D6 -1.31846 0.00000 0.00012 -0.00004 0.00008 -1.31838 D7 1.67051 0.00001 0.00013 -0.00034 -0.00022 1.67029 D8 -1.72881 -0.00003 0.00003 -0.00134 -0.00131 -1.73011 D9 1.31862 0.00000 -0.00008 -0.00030 -0.00037 1.31825 D10 -1.76373 0.00001 -0.00007 0.00078 0.00071 -1.76302 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-1.068478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.370372 -1.165380 0.480698 2 16 0 0.763636 -2.395860 -0.556437 3 16 0 -1.101491 -2.121019 0.699899 4 16 0 -2.413906 -0.538683 -0.428759 5 16 0 -1.047523 2.240359 -0.428825 6 16 0 1.006871 2.167481 0.700016 7 16 0 2.363700 0.858495 -0.556238 8 7 0 -2.108442 1.036566 0.245111 9 1 0 -2.527500 1.242615 1.152445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.274057 0.000000 3 S 3.607649 2.265528 0.000000 4 S 4.910110 3.682687 2.345227 0.000000 5 S 4.910020 4.979067 4.505391 3.096785 0.000000 6 S 3.607659 4.739402 4.778747 4.505460 2.345235 7 S 2.274060 3.626435 4.739508 4.979345 3.682693 8 N 4.996383 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 -0.003245 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 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312721 0.6252842 0.3449981 Standard basis: 3-21G (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 207 primitive gaussians, 102 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1000.8873971402 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= 102 RedAO= T EigKep= 3.50D-02 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000005 0.000008 0.001882 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=14773844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2828.63028158 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0034 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 0.000011665 -0.000005521 0.000007140 2 16 -0.000003476 0.000002281 0.000018316 3 16 -0.000005268 -0.000000802 -0.000004487 4 16 0.000003342 -0.000001530 -0.000012271 5 16 -0.000002746 -0.000002704 -0.000008475 6 16 0.000001732 0.000005660 -0.000005789 7 16 -0.000008713 0.000001304 0.000019607 8 7 0.000006053 -0.000001798 0.000001316 9 1 -0.000002589 0.000003109 -0.000015358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019607 RMS 0.000007921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020851 RMS 0.000007246 Search for a local minimum. Step number 16 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 9 8 10 11 12 13 14 15 16 DE= -7.72D-08 DEPred=-1.07D-07 R= 7.23D-01 Trust test= 7.23D-01 RLast= 2.46D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.01606 0.01856 0.02319 0.05293 0.06031 Eigenvalues --- 0.06160 0.07835 0.10516 0.11859 0.12104 Eigenvalues --- 0.13218 0.14151 0.16013 0.23972 0.24895 Eigenvalues --- 0.25232 0.25250 0.25595 0.26309 0.30409 Eigenvalues --- 0.48360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05458 -0.15760 0.06269 0.05967 -0.01934 Iteration 1 RMS(Cart)= 0.00010896 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29734 0.00000 -0.00003 0.00004 0.00000 4.29735 R2 4.29735 0.00000 -0.00003 0.00004 0.00000 4.29735 R3 4.28123 0.00000 -0.00005 -0.00004 -0.00009 4.28113 R4 4.43184 0.00000 0.00004 -0.00003 0.00001 4.43185 R5 3.28878 0.00000 -0.00001 0.00005 0.00003 3.28882 R6 4.43185 0.00000 0.00004 -0.00003 0.00001 4.43186 R7 3.28881 0.00000 -0.00001 -0.00002 -0.00003 3.28878 R8 4.28122 -0.00001 -0.00005 -0.00005 -0.00009 4.28113 R9 1.92837 0.00000 0.00000 0.00000 -0.00001 1.92837 A1 1.84578 -0.00001 -0.00001 0.00000 -0.00001 1.84577 A2 1.83705 0.00002 0.00006 0.00008 0.00014 1.83719 A3 1.85009 0.00000 0.00000 0.00001 0.00001 1.85010 A4 1.90300 0.00000 0.00000 -0.00002 -0.00002 1.90299 A5 1.90299 0.00000 0.00000 -0.00001 -0.00001 1.90298 A6 1.85009 -0.00001 0.00000 0.00000 0.00000 1.85009 A7 1.83706 0.00002 0.00006 0.00008 0.00014 1.83720 A8 2.19337 0.00000 0.00005 -0.00010 -0.00005 2.19332 A9 2.04313 0.00000 -0.00002 0.00006 0.00004 2.04317 A10 2.04315 0.00000 -0.00002 0.00004 0.00002 2.04317 D1 -1.64737 0.00001 0.00003 0.00013 0.00016 -1.64722 D2 1.64726 -0.00001 0.00008 -0.00011 -0.00003 1.64723 D3 1.76313 0.00000 -0.00011 -0.00001 -0.00012 1.76301 D4 -1.67014 0.00000 0.00004 -0.00005 -0.00002 -1.67016 D5 1.72999 0.00001 0.00014 0.00005 0.00020 1.73018 D6 -1.31838 0.00000 0.00002 -0.00001 0.00001 -1.31837 D7 1.67029 -0.00001 -0.00019 0.00006 -0.00014 1.67016 D8 -1.73011 -0.00001 -0.00001 -0.00006 -0.00007 -1.73018 D9 1.31825 0.00000 0.00011 0.00001 0.00012 1.31837 D10 -1.76302 0.00000 0.00000 0.00000 0.00000 -1.76302 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-6.297552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2741 -DE/DX = 0.0 ! ! R2 R(1,7) 2.2741 -DE/DX = 0.0 ! ! R3 R(2,3) 2.2655 -DE/DX = 0.0 ! ! R4 R(3,4) 2.3452 -DE/DX = 0.0 ! ! R5 R(4,8) 1.7403 -DE/DX = 0.0 ! ! R6 R(5,6) 2.3452 -DE/DX = 0.0 ! ! R7 R(5,8) 1.7404 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2655 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0205 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.7554 -DE/DX = 0.0 ! ! A2 A(1,2,3) 105.2554 -DE/DX = 0.0 ! ! A3 A(2,3,4) 106.0025 -DE/DX = 0.0 ! ! A4 A(3,4,8) 109.0341 -DE/DX = 0.0 ! ! A5 A(6,5,8) 109.033 -DE/DX = 0.0 ! ! A6 A(5,6,7) 106.0026 -DE/DX = 0.0 ! ! A7 A(1,7,6) 105.2558 -DE/DX = 0.0 ! ! A8 A(4,8,5) 125.6709 -DE/DX = 0.0 ! ! A9 A(4,8,9) 117.0629 -DE/DX = 0.0 ! ! A10 A(5,8,9) 117.0639 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -94.3876 -DE/DX = 0.0 ! ! D2 D(2,1,7,6) 94.3811 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 101.0197 -DE/DX = 0.0 ! ! D4 D(2,3,4,8) -95.6918 -DE/DX = 0.0 ! ! D5 D(3,4,8,5) 99.1209 -DE/DX = 0.0 ! ! D6 D(3,4,8,9) -75.5373 -DE/DX = 0.0 ! ! D7 D(8,5,6,7) 95.7008 -DE/DX = 0.0 ! ! D8 D(6,5,8,4) -99.1282 -DE/DX = 0.0 ! ! D9 D(6,5,8,9) 75.53 -DE/DX = 0.0 ! ! D10 D(5,6,7,1) -101.0136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.370372 -1.165380 0.480698 2 16 0 0.763636 -2.395860 -0.556437 3 16 0 -1.101491 -2.121019 0.699899 4 16 0 -2.413906 -0.538683 -0.428759 5 16 0 -1.047523 2.240359 -0.428825 6 16 0 1.006871 2.167481 0.700016 7 16 0 2.363700 0.858495 -0.556238 8 7 0 -2.108442 1.036566 0.245111 9 1 0 -2.527500 1.242615 1.152445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.274057 0.000000 3 S 3.607649 2.265528 0.000000 4 S 4.910110 3.682687 2.345227 0.000000 5 S 4.910020 4.979067 4.505391 3.096785 0.000000 6 S 3.607659 4.739402 4.778747 4.505460 2.345235 7 S 2.274060 3.626435 4.739508 4.979345 3.682693 8 N 4.996383 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 -0.003245 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 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312721 0.6252842 0.3449981 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.32943 -88.32928 -88.31467 -88.31449 -88.31341 Alpha occ. eigenvalues -- -88.30486 -88.30482 -14.36315 -7.96528 -7.96462 Alpha occ. eigenvalues -- -7.95226 -7.95165 -7.95072 -7.94236 -7.94220 Alpha occ. eigenvalues -- -5.93677 -5.93661 -5.93246 -5.93226 -5.92268 Alpha occ. eigenvalues -- -5.92245 -5.92150 -5.92128 -5.92115 -5.91911 Alpha occ. eigenvalues -- -5.91898 -5.91794 -5.91303 -5.91300 -5.90936 Alpha occ. eigenvalues -- -5.90928 -5.90880 -5.90854 -5.90745 -5.89942 Alpha occ. eigenvalues -- -5.89936 -0.96870 -0.83015 -0.81419 -0.76633 Alpha occ. eigenvalues -- -0.75470 -0.67792 -0.67027 -0.62388 -0.52276 Alpha occ. eigenvalues -- -0.47600 -0.43386 -0.42913 -0.39530 -0.38217 Alpha occ. eigenvalues -- -0.37932 -0.36135 -0.33466 -0.30761 -0.29607 Alpha occ. eigenvalues -- -0.28995 -0.28716 -0.28086 -0.27700 -0.26996 Alpha virt. eigenvalues -- -0.14262 -0.13227 -0.10976 -0.10230 -0.08851 Alpha virt. eigenvalues -- -0.08594 -0.04940 0.04260 0.10947 0.32488 Alpha virt. eigenvalues -- 0.37927 0.39721 0.40905 0.42419 0.43036 Alpha virt. eigenvalues -- 0.43291 0.44524 0.45621 0.46432 0.47418 Alpha virt. eigenvalues -- 0.48690 0.50564 0.51041 0.52659 0.54142 Alpha virt. eigenvalues -- 0.55916 0.56718 0.56775 0.57359 0.58843 Alpha virt. eigenvalues -- 0.59857 0.60023 0.62907 0.63380 0.72666 Alpha virt. eigenvalues -- 0.74398 0.75227 0.94393 1.07842 1.20697 Alpha virt. eigenvalues -- 1.26734 2.14045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.937968 0.076628 -0.041313 0.000465 0.000465 -0.041313 2 S 0.076628 15.923135 0.078682 -0.030662 0.001139 0.000285 3 S -0.041313 0.078682 15.995715 0.057994 -0.000799 0.002272 4 S 0.000465 -0.030662 0.057994 15.601613 -0.048634 -0.000799 5 S 0.000465 0.001139 -0.000799 -0.048634 15.601606 0.057997 6 S -0.041313 0.000285 0.002272 -0.000799 0.057997 15.995708 7 S 0.076626 -0.038096 0.000285 0.001138 -0.030663 0.078683 8 N 0.000071 0.000337 -0.021596 0.140723 0.140726 -0.021595 9 H 0.000003 -0.000026 0.000114 -0.040557 -0.040555 0.000114 7 8 9 1 S 0.076626 0.000071 0.000003 2 S -0.038096 0.000337 -0.000026 3 S 0.000285 -0.021596 0.000114 4 S 0.001138 0.140723 -0.040557 5 S -0.030663 0.140726 -0.040555 6 S 0.078683 -0.021595 0.000114 7 S 15.923137 0.000337 -0.000026 8 N 0.000337 7.282591 0.311652 9 H -0.000026 0.311652 0.398309 Mulliken charges: 1 1 S -0.009602 2 S -0.011424 3 S -0.071355 4 S 0.318718 5 S 0.318717 6 S -0.071354 7 S -0.011424 8 N -0.833246 9 H 0.370970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.009602 2 S -0.011424 3 S -0.071355 4 S 0.318718 5 S 0.318717 6 S -0.071354 7 S -0.011424 8 N -0.462276 Electronic spatial extent (au): = 2985.9327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4236 Y= 0.0032 Z= 0.8590 Tot= 2.5713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6455 YY= -104.2362 ZZ= -99.5857 XY= -0.0123 XZ= -3.8360 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8436 YY= -4.7471 ZZ= -0.0965 XY= -0.0123 XZ= -3.8360 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.6223 YYY= 0.0121 ZZZ= 3.3336 XYY= -3.2217 XXY= 0.0339 XXZ= 11.6279 XZZ= -9.8121 YZZ= 0.0131 YYZ= -5.0425 XYZ= -0.0218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1903.9206 YYYY= -1994.3356 ZZZZ= -305.9155 XXXY= -0.1284 XXXZ= -31.8231 YYYX= -0.0353 YYYZ= -0.0283 ZZZX= -14.8046 ZZZY= 0.0191 XXYY= -661.4868 XXZZ= -344.8192 YYZZ= -367.3409 XXYZ= 0.0592 YYXZ= 6.9416 ZZXY= -0.0387 N-N= 1.000887397140D+03 E-N=-8.722367495376D+03 KE= 2.818923972585D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\3-21G\H1N1S7\SCAN-USER-1\18-Nov-2013\0 \\# opt b3lyp/3-21g geom=connectivity\\S7NH First Optimisation\\0,1\S, 2.3703724318,-1.165379787,0.4806977283\S,0.763635885,-2.3958604593,-0. 556437144\S,-1.1014913922,-2.1210191945,0.6998990607\S,-2.4139058455,- 0.5386830518,-0.4287589704\S,-1.0475226013,2.2403591279,-0.4288249892\ S,1.0068705646,2.1674814123,0.7000162702\S,2.3637004015,0.8584945375,- 0.5562377708\N,-2.1084422611,1.0365655879,0.2451114395\H,-2.5274998029 ,1.2426145569,1.1524445258\\Version=ES64L-G09RevD.01\State=1-A\HF=-282 8.6302816\RMSD=7.245e-09\RMSF=7.921e-06\Dipole=-0.8619258,0.4237836,0. 3176805\Quadrupole=2.3092,-2.1182215,-0.1909786,-2.8703574,-2.4873236, 1.2227416\PG=C01 [X(H1N1S7)]\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 3 minutes 53.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:35:04 2013.