Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86229/Gau-16057.inp" -scrdir="/home/scan-user-1/run/86229/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16058. 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 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338195.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Thiophene_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.19583 -0.67813 0. C -0.81861 -0.67813 0. C -0.29323 0.65414 0. C -1.29969 1.59419 0.00081 S -2.81033 0.87703 0.0008 H -2.83051 -1.56209 -0.00051 H -0.18696 -1.56828 -0.00025 H 0.77598 0.87356 -0.00057 H -1.16029 2.67342 0.00146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3772 estimate D2E/DX2 ! ! R2 R(1,5) 1.6722 estimate D2E/DX2 ! ! R3 R(1,6) 1.0882 estimate D2E/DX2 ! ! R4 R(2,3) 1.4321 estimate D2E/DX2 ! ! R5 R(2,7) 1.0915 estimate D2E/DX2 ! ! R6 R(3,4) 1.3772 estimate D2E/DX2 ! ! R7 R(3,8) 1.0915 estimate D2E/DX2 ! ! R8 R(4,5) 1.6722 estimate D2E/DX2 ! ! R9 R(4,9) 1.0882 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.5605 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.6782 estimate D2E/DX2 ! ! A3 A(5,1,6) 122.7613 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.5216 estimate D2E/DX2 ! ! A5 A(1,2,7) 125.3597 estimate D2E/DX2 ! ! A6 A(3,2,7) 123.1187 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.5245 estimate D2E/DX2 ! ! A8 A(2,3,8) 123.1189 estimate D2E/DX2 ! ! A9 A(4,3,8) 125.3567 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.5584 estimate D2E/DX2 ! ! A11 A(3,4,9) 125.6858 estimate D2E/DX2 ! ! A12 A(5,4,9) 122.7558 estimate D2E/DX2 ! ! A13 A(1,5,4) 93.835 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0295 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9868 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9669 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0168 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0124 estimate D2E/DX2 ! ! D6 D(6,1,5,4) -179.9841 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0362 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.9641 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -179.9797 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.0199 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0269 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 179.969 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 179.9735 estimate D2E/DX2 ! ! D14 D(8,3,4,9) -0.0306 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0088 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -179.9872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195834 -0.678135 0.000000 2 6 0 -0.818608 -0.678135 0.000000 3 6 0 -0.293233 0.654135 0.000000 4 6 0 -1.299693 1.594188 0.000810 5 16 0 -2.810329 0.877031 0.000802 6 1 0 -2.830509 -1.562088 -0.000511 7 1 0 -0.186958 -1.568277 -0.000254 8 1 0 0.775976 0.873559 -0.000572 9 1 0 -1.160285 2.673424 0.001457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377226 0.000000 3 C 2.322678 1.432118 0.000000 4 C 2.442646 2.322691 1.377194 0.000000 5 S 1.672168 2.526954 2.526946 1.672225 0.000000 6 H 1.088203 2.197526 3.368889 3.507916 2.439203 7 H 2.197256 1.091483 2.224952 3.352516 3.586308 8 H 3.352523 2.224961 1.091492 2.197205 3.586307 9 H 3.507893 3.368931 2.197569 1.088203 2.439195 6 7 8 9 6 H 0.000000 7 H 2.643558 0.000000 8 H 4.351909 2.624844 0.000000 9 H 4.552935 4.351942 2.643601 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 0.021794 -1.221310 0.000090 2 6 0 -1.259415 -0.716082 -0.000212 3 6 0 -1.259426 0.716036 0.000166 4 6 0 0.021720 1.221337 -0.000075 5 16 0 1.163952 0.000009 -0.000002 6 1 0 0.287947 -2.276463 0.000413 7 1 0 -2.173571 -1.312447 -0.000427 8 1 0 -2.173597 1.312396 0.000585 9 1 0 0.287943 2.276472 -0.000353 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1483212 5.5584897 3.3043690 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.6390213338 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= 122 RedAO= T EigKep= 8.21D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.065437069 A.U. after 15 cycles NFock= 15 Conv=0.17D-09 -V/T= 2.0020 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87742 -10.19417 -10.19416 -10.17633 -10.17592 Alpha occ. eigenvalues -- -7.96582 -5.92839 -5.92446 -5.92228 -0.89501 Alpha occ. eigenvalues -- -0.73990 -0.72708 -0.56344 -0.55720 -0.51814 Alpha occ. eigenvalues -- -0.41713 -0.39901 -0.38952 -0.38820 -0.34960 Alpha occ. eigenvalues -- -0.25539 -0.24176 Alpha virt. eigenvalues -- -0.01239 0.03270 0.04870 0.05240 0.08186 Alpha virt. eigenvalues -- 0.08578 0.09340 0.12183 0.17708 0.19006 Alpha virt. eigenvalues -- 0.21023 0.28471 0.30635 0.30686 0.38381 Alpha virt. eigenvalues -- 0.39414 0.39591 0.40839 0.42320 0.43688 Alpha virt. eigenvalues -- 0.43775 0.49761 0.52217 0.53216 0.60216 Alpha virt. eigenvalues -- 0.62056 0.62958 0.65498 0.67107 0.71038 Alpha virt. eigenvalues -- 0.71869 0.71944 0.73999 0.79213 0.80673 Alpha virt. eigenvalues -- 0.85234 0.91608 0.96533 0.99024 1.01368 Alpha virt. eigenvalues -- 1.02936 1.07878 1.10638 1.25245 1.33921 Alpha virt. eigenvalues -- 1.35923 1.47591 1.50466 1.53995 1.54403 Alpha virt. eigenvalues -- 1.56347 1.58809 1.61930 1.63949 1.70302 Alpha virt. eigenvalues -- 1.71506 1.77952 1.79970 1.81002 1.86613 Alpha virt. eigenvalues -- 1.88746 1.89961 1.91711 2.04257 2.07180 Alpha virt. eigenvalues -- 2.07674 2.07888 2.22603 2.23931 2.38146 Alpha virt. eigenvalues -- 2.41724 2.42921 2.54683 2.60837 2.63476 Alpha virt. eigenvalues -- 2.64072 2.66512 2.67142 2.69047 2.76217 Alpha virt. eigenvalues -- 2.80488 2.93118 3.05140 3.21313 3.29127 Alpha virt. eigenvalues -- 3.31166 3.44484 3.48227 3.98853 4.01221 Alpha virt. eigenvalues -- 4.30337 7.85639 17.18778 17.39593 17.44879 Alpha virt. eigenvalues -- 23.54884 23.79527 24.08918 24.12548 188.98039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252834 0.543397 -0.096168 -0.102218 0.332579 0.398974 2 C 0.543397 4.843966 0.548666 -0.096171 -0.106833 -0.017677 3 C -0.096168 0.548666 4.843946 0.543402 -0.106831 0.005806 4 C -0.102218 -0.096171 0.543402 5.252835 0.332575 0.004045 5 S 0.332579 -0.106833 -0.106831 0.332575 15.289920 -0.037224 6 H 0.398974 -0.017677 0.005806 0.004045 -0.037224 0.516343 7 H -0.041798 0.412614 -0.041719 0.009184 0.009055 -0.005345 8 H 0.009185 -0.041719 0.412614 -0.041803 0.009056 -0.000235 9 H 0.004044 0.005806 -0.017673 0.398978 -0.037227 -0.000210 7 8 9 1 C -0.041798 0.009185 0.004044 2 C 0.412614 -0.041719 0.005806 3 C -0.041719 0.412614 -0.017673 4 C 0.009184 -0.041803 0.398978 5 S 0.009055 0.009056 -0.037227 6 H -0.005345 -0.000235 -0.000210 7 H 0.562170 -0.003810 -0.000235 8 H -0.003810 0.562176 -0.005345 9 H -0.000235 -0.005345 0.516337 Mulliken charges: 1 1 C -0.300828 2 C -0.092048 3 C -0.092042 4 C -0.300826 5 S 0.314930 6 H 0.135523 7 H 0.099884 8 H 0.099882 9 H 0.135525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165305 2 C 0.007836 3 C 0.007840 4 C -0.165301 5 S 0.314930 Electronic spatial extent (au): = 394.3462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4172 Y= 0.0000 Z= 0.0002 Tot= 0.4172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8081 YY= -31.7704 ZZ= -40.2234 XY= 0.0001 XZ= -0.0003 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7925 YY= 3.8302 ZZ= -4.6228 XY= 0.0001 XZ= -0.0003 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5125 YYY= 0.0000 ZZZ= 0.0003 XYY= 1.9383 XXY= -0.0001 XXZ= 0.0010 XZZ= 2.0604 YZZ= 0.0000 YYZ= 0.0008 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.3860 YYYY= -194.9036 ZZZZ= -49.7951 XXXY= 0.0005 XXXZ= -0.0022 YYYX= 0.0012 YYYZ= -0.0091 ZZZX= -0.0004 ZZZY= -0.0008 XXYY= -76.4200 XXZZ= -60.5394 YYZZ= -50.9826 XXYZ= 0.0048 YYXZ= -0.0008 ZZXY= 0.0000 N-N= 2.046390213338D+02 E-N=-1.715491940211D+03 KE= 5.519356363224D+02 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 6 0.017731704 -0.036009041 0.000003530 2 6 0.004351160 0.005249485 -0.000055791 3 6 -0.000368123 -0.006811433 0.000038613 4 6 0.037476876 0.014212080 -0.000017920 5 16 -0.041533259 0.016399712 0.000014986 6 1 0.000452503 0.007353702 0.000018290 7 1 -0.006174598 0.004015732 -0.000010134 8 1 -0.007257309 0.001275510 0.000024583 9 1 -0.004678955 -0.005685747 -0.000016158 ------------------------------------------------------------------- Cartesian Forces: Max 0.041533259 RMS 0.014300482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027342214 RMS 0.007247560 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01911 0.02044 0.02076 0.02245 0.02288 Eigenvalues --- 0.02299 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22690 0.34641 0.34642 0.35021 Eigenvalues --- 0.35021 0.37477 0.37487 0.40213 0.46336 Eigenvalues --- 0.49231 RFO step: Lambda=-5.56732350D-03 EMin= 1.91077768D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01320794 RMS(Int)= 0.00018398 Iteration 2 RMS(Cart)= 0.00023391 RMS(Int)= 0.00007139 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60258 -0.00347 0.00000 -0.00794 -0.00798 2.59460 R2 3.15994 0.02734 0.00000 0.07086 0.07094 3.23088 R3 2.05641 -0.00624 0.00000 -0.01753 -0.01753 2.03887 R4 2.70631 -0.00451 0.00000 -0.01430 -0.01441 2.69190 R5 2.06260 -0.00685 0.00000 -0.01946 -0.01946 2.04315 R6 2.60252 -0.00345 0.00000 -0.00789 -0.00794 2.59458 R7 2.06262 -0.00685 0.00000 -0.01947 -0.01947 2.04315 R8 3.16005 0.02731 0.00000 0.07080 0.07089 3.23093 R9 2.05641 -0.00624 0.00000 -0.01753 -0.01753 2.03887 A1 1.94710 0.00061 0.00000 0.00315 0.00316 1.95026 A2 2.19350 0.00373 0.00000 0.02278 0.02277 2.21627 A3 2.14259 -0.00433 0.00000 -0.02592 -0.02593 2.11665 A4 1.94642 0.00485 0.00000 0.01202 0.01186 1.95828 A5 2.18794 -0.00522 0.00000 -0.02290 -0.02282 2.16512 A6 2.14883 0.00037 0.00000 0.01088 0.01096 2.15979 A7 1.94647 0.00484 0.00000 0.01199 0.01182 1.95829 A8 2.14883 0.00037 0.00000 0.01088 0.01096 2.15979 A9 2.18789 -0.00521 0.00000 -0.02286 -0.02278 2.16510 A10 1.94706 0.00061 0.00000 0.00316 0.00318 1.95025 A11 2.19363 0.00372 0.00000 0.02271 0.02270 2.21633 A12 2.14249 -0.00433 0.00000 -0.02588 -0.02589 2.11661 A13 1.63773 -0.01090 0.00000 -0.03032 -0.03003 1.60770 D1 -0.00052 0.00002 0.00000 0.00093 0.00093 0.00042 D2 3.14136 0.00001 0.00000 0.00025 0.00026 -3.14156 D3 3.14101 0.00002 0.00000 0.00068 0.00068 -3.14149 D4 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D5 0.00022 -0.00001 0.00000 -0.00039 -0.00038 -0.00016 D6 -3.14132 -0.00001 0.00000 -0.00014 -0.00015 -3.14146 D7 0.00063 -0.00003 0.00000 -0.00115 -0.00116 -0.00052 D8 -3.14097 -0.00002 0.00000 -0.00072 -0.00072 3.14150 D9 -3.14124 -0.00001 0.00000 -0.00049 -0.00049 3.14145 D10 0.00035 0.00000 0.00000 -0.00006 -0.00005 0.00029 D11 -0.00047 0.00002 0.00000 0.00087 0.00087 0.00040 D12 3.14105 0.00002 0.00000 0.00060 0.00059 -3.14154 D13 3.14113 0.00001 0.00000 0.00042 0.00043 3.14156 D14 -0.00053 0.00000 0.00000 0.00015 0.00015 -0.00038 D15 0.00015 -0.00001 0.00000 -0.00029 -0.00029 -0.00014 D16 -3.14137 0.00000 0.00000 -0.00004 -0.00004 -3.14141 Item Value Threshold Converged? Maximum Force 0.027342 0.000015 NO RMS Force 0.007248 0.000010 NO Maximum Displacement 0.051876 0.000060 NO RMS Displacement 0.013221 0.000040 NO Predicted change in Energy=-2.827601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185679 -0.692606 0.000150 2 6 0 -0.812774 -0.676329 -0.000383 3 6 0 -0.290190 0.648843 0.000285 4 6 0 -1.282425 1.597833 0.000637 5 16 0 -2.837780 0.887858 0.000790 6 1 0 -2.824471 -1.562103 -0.000087 7 1 0 -0.196788 -1.564882 -0.000866 8 1 0 0.766482 0.877784 0.000101 9 1 0 -1.155849 2.669306 0.001105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373001 0.000000 3 C 2.322146 1.424491 0.000000 4 C 2.462108 2.322151 1.372994 0.000000 5 S 1.709708 2.558775 2.558778 1.709735 0.000000 6 H 1.078926 2.198072 3.363162 3.516120 2.449997 7 H 2.171762 1.081187 2.215695 3.343856 3.604272 8 H 3.343857 2.215698 1.081189 2.171748 3.604277 9 H 3.516106 3.363180 2.198098 1.078924 2.449991 6 7 8 9 6 H 0.000000 7 H 2.627684 0.000000 8 H 4.341427 2.625740 0.000000 9 H 4.548530 4.341446 2.627719 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 0.001407 -1.231047 -0.000100 2 6 0 -1.269809 -0.712256 0.000138 3 6 0 -1.269820 0.712235 -0.000139 4 6 0 0.001372 1.231061 0.000088 5 16 0 1.187836 0.000005 0.000005 6 1 0 0.276689 -2.274263 -0.000055 7 1 0 -2.168813 -1.312887 0.000147 8 1 0 -2.168835 1.312853 -0.000101 9 1 0 0.276690 2.274267 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0929727 5.4178650 3.2452935 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 203.0071266525 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= 122 RedAO= T EigKep= 7.97D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.069042965 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -V/T= 2.0021 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 6 0.010225336 -0.012261637 -0.000035968 2 6 -0.003978537 0.002721085 0.000053462 3 6 -0.004756003 0.000727598 -0.000052462 4 6 0.015821014 0.001977810 0.000026396 5 16 -0.012730054 0.005028066 0.000006782 6 1 -0.001708269 0.001199924 0.000000615 7 1 -0.000832790 -0.000925349 -0.000001292 8 1 0.000022109 0.001243588 0.000003825 9 1 -0.002062808 0.000288915 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.015821014 RMS 0.005286742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009002176 RMS 0.002541865 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.61D-03 DEPred=-2.83D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8685D-01 Trust test= 1.28D+00 RLast= 1.29D-01 DXMaxT set to 3.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01905 0.02038 0.02072 0.02246 0.02293 Eigenvalues --- 0.02303 0.13945 0.16000 0.16000 0.16005 Eigenvalues --- 0.22000 0.22665 0.28390 0.34641 0.34844 Eigenvalues --- 0.35021 0.36183 0.37458 0.40243 0.46402 Eigenvalues --- 0.50234 RFO step: Lambda=-3.95488272D-04 EMin= 1.90458452D-02 Quartic linear search produced a step of 0.50018. Iteration 1 RMS(Cart)= 0.00914129 RMS(Int)= 0.00008444 Iteration 2 RMS(Cart)= 0.00010553 RMS(Int)= 0.00003171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59460 -0.00428 -0.00399 -0.01017 -0.01418 2.58042 R2 3.23088 0.00900 0.03548 0.00643 0.04195 3.27283 R3 2.03887 0.00004 -0.00877 0.00735 -0.00142 2.03745 R4 2.69190 0.00136 -0.00721 0.00907 0.00181 2.69371 R5 2.04315 0.00029 -0.00973 0.00917 -0.00056 2.04259 R6 2.59458 -0.00427 -0.00397 -0.01017 -0.01416 2.58042 R7 2.04315 0.00028 -0.00974 0.00917 -0.00056 2.04259 R8 3.23093 0.00899 0.03546 0.00642 0.04191 3.27284 R9 2.03887 0.00004 -0.00877 0.00735 -0.00142 2.03745 A1 1.95026 -0.00104 0.00158 -0.00781 -0.00622 1.94404 A2 2.21627 0.00265 0.01139 0.01458 0.02597 2.24224 A3 2.11665 -0.00161 -0.01297 -0.00677 -0.01975 2.09691 A4 1.95828 0.00210 0.00593 0.00462 0.01048 1.96876 A5 2.16512 -0.00229 -0.01141 -0.00749 -0.01887 2.14625 A6 2.15979 0.00019 0.00548 0.00287 0.00839 2.16818 A7 1.95829 0.00210 0.00591 0.00462 0.01046 1.96875 A8 2.15979 0.00019 0.00548 0.00287 0.00839 2.16818 A9 2.16510 -0.00228 -0.01140 -0.00749 -0.01885 2.14626 A10 1.95025 -0.00103 0.00159 -0.00781 -0.00621 1.94404 A11 2.21633 0.00264 0.01136 0.01456 0.02591 2.24224 A12 2.11661 -0.00161 -0.01295 -0.00675 -0.01970 2.09690 A13 1.60770 -0.00212 -0.01502 0.00638 -0.00851 1.59919 D1 0.00042 -0.00002 0.00047 -0.00122 -0.00075 -0.00034 D2 -3.14156 0.00000 0.00013 -0.00023 -0.00010 3.14152 D3 -3.14149 -0.00001 0.00034 -0.00058 -0.00024 3.14145 D4 -0.00029 0.00001 0.00000 0.00041 0.00041 0.00012 D5 -0.00016 0.00001 -0.00019 0.00050 0.00031 0.00015 D6 -3.14146 0.00000 -0.00007 -0.00010 -0.00016 3.14156 D7 -0.00052 0.00002 -0.00058 0.00151 0.00094 0.00041 D8 3.14150 0.00001 -0.00036 0.00050 0.00014 -3.14154 D9 3.14145 0.00001 -0.00025 0.00052 0.00028 -3.14145 D10 0.00029 -0.00001 -0.00003 -0.00049 -0.00052 -0.00022 D11 0.00040 -0.00002 0.00043 -0.00113 -0.00069 -0.00029 D12 -3.14154 -0.00001 0.00030 -0.00053 -0.00023 3.14142 D13 3.14156 0.00000 0.00021 -0.00011 0.00010 -3.14153 D14 -0.00038 0.00001 0.00008 0.00049 0.00057 0.00019 D15 -0.00014 0.00001 -0.00015 0.00037 0.00023 0.00009 D16 -3.14141 0.00000 -0.00002 -0.00019 -0.00020 3.14157 Item Value Threshold Converged? Maximum Force 0.009002 0.000015 NO RMS Force 0.002542 0.000010 NO Maximum Displacement 0.029530 0.000060 NO RMS Displacement 0.009106 0.000040 NO Predicted change in Energy=-5.653085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177995 -0.707307 -0.000030 2 6 0 -0.812838 -0.676813 -0.000159 3 6 0 -0.289904 0.649249 0.000009 4 6 0 -1.266798 1.603328 0.000783 5 16 0 -2.845374 0.890851 0.000845 6 1 0 -2.829723 -1.566205 -0.000228 7 1 0 -0.204494 -1.570259 -0.000608 8 1 0 0.764520 0.886979 -0.000098 9 1 0 -1.156867 2.675882 0.001218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365498 0.000000 3 C 2.324894 1.425448 0.000000 4 C 2.483811 2.324893 1.365500 0.000000 5 S 1.731907 2.566861 2.566866 1.731914 0.000000 6 H 1.078173 2.204279 3.370300 3.533933 2.457106 7 H 2.153925 1.080892 2.221151 3.346662 3.609890 8 H 3.346662 2.221150 1.080891 2.153930 3.609896 9 H 3.533931 3.370300 2.204284 1.078172 2.457110 6 7 8 9 6 H 0.000000 7 H 2.625232 0.000000 8 H 4.351632 2.641403 0.000000 9 H 4.560017 4.351635 2.625244 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 -0.011042 -1.241904 0.000075 2 6 0 -1.269835 -0.712730 -0.000112 3 6 0 -1.269846 0.712718 0.000118 4 6 0 -0.011057 1.241907 -0.000045 5 16 0 1.196090 0.000004 -0.000008 6 1 0 0.280162 -2.280006 0.000091 7 1 0 -2.163524 -1.320715 -0.000162 8 1 0 -2.163545 1.320688 0.000066 9 1 0 0.280142 2.280011 -0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9963344 5.3836499 3.2174526 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.1481826165 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= 122 RedAO= T EigKep= 7.72D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.069670257 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -V/T= 2.0022 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 6 0.001436315 0.000670745 0.000020681 2 6 -0.001046748 -0.000769695 -0.000038858 3 6 -0.000243015 0.001278238 0.000042720 4 6 0.000591111 -0.001473359 -0.000016943 5 16 -0.001702875 0.000673817 -0.000003084 6 1 -0.000473831 -0.000126263 0.000002190 7 1 0.000846687 -0.000341486 -0.000001517 8 1 0.000852200 -0.000327903 -0.000003212 9 1 -0.000259845 0.000415907 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702875 RMS 0.000718029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927768 RMS 0.000424605 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.27D-04 DEPred=-5.65D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 6.5061D-01 2.5585D-01 Trust test= 1.11D+00 RLast= 8.53D-02 DXMaxT set to 3.87D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01899 0.02033 0.02067 0.02246 0.02297 Eigenvalues --- 0.02307 0.12622 0.16000 0.16000 0.16219 Eigenvalues --- 0.22000 0.23511 0.26292 0.34641 0.34879 Eigenvalues --- 0.35021 0.36517 0.37476 0.40296 0.46456 Eigenvalues --- 0.50310 RFO step: Lambda=-3.03377912D-05 EMin= 1.89897949D-02 Quartic linear search produced a step of 0.02407. Iteration 1 RMS(Cart)= 0.00225967 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58042 -0.00008 -0.00034 -0.00027 -0.00061 2.57981 R2 3.27283 0.00054 0.00101 0.00193 0.00294 3.27577 R3 2.03745 0.00039 -0.00003 0.00105 0.00102 2.03847 R4 2.69371 0.00038 0.00004 0.00092 0.00096 2.69467 R5 2.04259 0.00076 -0.00001 0.00216 0.00215 2.04474 R6 2.58042 -0.00008 -0.00034 -0.00027 -0.00061 2.57981 R7 2.04259 0.00076 -0.00001 0.00216 0.00215 2.04474 R8 3.27284 0.00054 0.00101 0.00192 0.00293 3.27577 R9 2.03745 0.00039 -0.00003 0.00105 0.00102 2.03847 A1 1.94404 0.00081 -0.00015 0.00366 0.00351 1.94755 A2 2.24224 -0.00010 0.00062 0.00039 0.00101 2.24325 A3 2.09691 -0.00071 -0.00048 -0.00405 -0.00452 2.09239 A4 1.96876 -0.00035 0.00025 -0.00157 -0.00132 1.96743 A5 2.14625 0.00069 -0.00045 0.00395 0.00349 2.14975 A6 2.16818 -0.00034 0.00020 -0.00237 -0.00217 2.16601 A7 1.96875 -0.00035 0.00025 -0.00157 -0.00132 1.96743 A8 2.16818 -0.00034 0.00020 -0.00237 -0.00217 2.16600 A9 2.14626 0.00069 -0.00045 0.00394 0.00349 2.14975 A10 1.94404 0.00081 -0.00015 0.00366 0.00351 1.94755 A11 2.24224 -0.00010 0.00062 0.00039 0.00101 2.24325 A12 2.09690 -0.00071 -0.00047 -0.00404 -0.00452 2.09239 A13 1.59919 -0.00093 -0.00020 -0.00418 -0.00438 1.59481 D1 -0.00034 0.00001 -0.00002 0.00070 0.00068 0.00035 D2 3.14152 0.00000 0.00000 0.00020 0.00020 -3.14146 D3 3.14145 0.00001 -0.00001 0.00033 0.00033 -3.14141 D4 0.00012 0.00000 0.00001 -0.00016 -0.00015 -0.00003 D5 0.00015 -0.00001 0.00001 -0.00032 -0.00031 -0.00016 D6 3.14156 0.00000 0.00000 0.00002 0.00001 3.14158 D7 0.00041 -0.00002 0.00002 -0.00084 -0.00082 -0.00041 D8 -3.14154 0.00000 0.00000 -0.00025 -0.00025 3.14139 D9 -3.14145 -0.00001 0.00001 -0.00034 -0.00033 3.14141 D10 -0.00022 0.00001 -0.00001 0.00025 0.00024 0.00002 D11 -0.00029 0.00001 -0.00002 0.00059 0.00057 0.00028 D12 3.14142 0.00001 -0.00001 0.00038 0.00038 -3.14139 D13 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D14 0.00019 0.00000 0.00001 -0.00020 -0.00019 0.00000 D15 0.00009 0.00000 0.00001 -0.00016 -0.00016 -0.00007 D16 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000928 0.000015 NO RMS Force 0.000425 0.000010 NO Maximum Displacement 0.006130 0.000060 NO RMS Displacement 0.002261 0.000040 NO Predicted change in Energy=-1.547508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177142 -0.705997 0.000112 2 6 0 -0.812268 -0.677313 -0.000372 3 6 0 -0.289149 0.649224 0.000257 4 6 0 -1.267070 1.601787 0.000695 5 16 0 -2.848617 0.892132 0.000790 6 1 0 -2.831199 -1.563800 -0.000022 7 1 0 -0.201343 -1.570372 -0.000954 8 1 0 0.766898 0.884914 0.000196 9 1 0 -1.159584 2.675129 0.001031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365175 0.000000 3 C 2.324035 1.425957 0.000000 4 C 2.480745 2.324035 1.365176 0.000000 5 S 1.733464 2.570968 2.570969 1.733465 0.000000 6 H 1.078711 2.204981 3.370385 3.530926 2.455994 7 H 2.156601 1.082028 2.221333 3.346397 3.615521 8 H 3.346396 2.221332 1.082028 2.156602 3.615522 9 H 3.530926 3.370385 2.204983 1.078711 2.455996 6 7 8 9 6 H 0.000000 7 H 2.629865 0.000000 8 H 4.352298 2.639303 0.000000 9 H 4.556624 4.352300 2.629867 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 -0.012317 -1.240372 -0.000082 2 6 0 -1.271507 -0.712980 0.000118 3 6 0 -1.271509 0.712977 -0.000104 4 6 0 -0.012320 1.240373 0.000041 5 16 0 1.198622 0.000001 0.000010 6 1 0 0.281451 -2.278311 -0.000142 7 1 0 -2.167460 -1.319654 0.000218 8 1 0 -2.167464 1.319648 -0.000180 9 1 0 0.281447 2.278313 0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0094862 5.3646999 3.2127929 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.0327840585 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= 122 RedAO= T EigKep= 7.71D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.069684900 A.U. after 10 cycles NFock= 10 Conv=0.95D-09 -V/T= 2.0022 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 6 0.000159540 -0.000109887 -0.000020490 2 6 -0.000714002 -0.000717464 0.000035753 3 6 -0.000032474 0.001011831 -0.000032773 4 6 0.000191136 -0.000029217 0.000012644 5 16 0.000372094 -0.000146099 0.000004192 6 1 -0.000059893 -0.000044601 -0.000004052 7 1 0.000112795 0.000144239 0.000004168 8 1 -0.000015911 -0.000182261 -0.000003369 9 1 -0.000013284 0.000073458 0.000003927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011831 RMS 0.000295978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741777 RMS 0.000182575 Search for a local minimum. Step number 4 out of a maximum of 48 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 1 2 3 4 DE= -1.46D-05 DEPred=-1.55D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 6.5061D-01 3.7512D-02 Trust test= 9.46D-01 RLast= 1.25D-02 DXMaxT set to 3.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01900 0.02034 0.02072 0.02246 0.02297 Eigenvalues --- 0.02307 0.11962 0.14382 0.16000 0.16000 Eigenvalues --- 0.22000 0.25821 0.27333 0.34641 0.35020 Eigenvalues --- 0.35021 0.36338 0.37465 0.42182 0.46453 Eigenvalues --- 0.52690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06853571D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94845 0.05155 Iteration 1 RMS(Cart)= 0.00070042 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57981 -0.00033 0.00003 -0.00066 -0.00063 2.57918 R2 3.27577 -0.00005 -0.00015 0.00037 0.00022 3.27599 R3 2.03847 0.00007 -0.00005 0.00029 0.00024 2.03871 R4 2.69467 0.00074 -0.00005 0.00183 0.00178 2.69645 R5 2.04474 -0.00006 -0.00011 0.00012 0.00000 2.04474 R6 2.57981 -0.00033 0.00003 -0.00066 -0.00063 2.57918 R7 2.04474 -0.00006 -0.00011 0.00012 0.00000 2.04474 R8 3.27577 -0.00005 -0.00015 0.00037 0.00022 3.27599 R9 2.03847 0.00007 -0.00005 0.00029 0.00024 2.03871 A1 1.94755 -0.00025 -0.00018 -0.00045 -0.00063 1.94692 A2 2.24325 0.00015 -0.00005 0.00077 0.00072 2.24397 A3 2.09239 0.00011 0.00023 -0.00032 -0.00009 2.09230 A4 1.96743 0.00006 0.00007 0.00014 0.00020 1.96764 A5 2.14975 0.00015 -0.00018 0.00145 0.00127 2.15101 A6 2.16601 -0.00021 0.00011 -0.00158 -0.00147 2.16453 A7 1.96743 0.00006 0.00007 0.00014 0.00020 1.96764 A8 2.16600 -0.00021 0.00011 -0.00158 -0.00147 2.16453 A9 2.14975 0.00015 -0.00018 0.00145 0.00127 2.15101 A10 1.94755 -0.00025 -0.00018 -0.00045 -0.00063 1.94692 A11 2.24325 0.00015 -0.00005 0.00077 0.00072 2.24397 A12 2.09239 0.00011 0.00023 -0.00032 -0.00009 2.09230 A13 1.59481 0.00038 0.00023 0.00063 0.00085 1.59566 D1 0.00035 -0.00002 -0.00004 -0.00056 -0.00059 -0.00025 D2 -3.14146 0.00000 -0.00001 -0.00019 -0.00020 3.14152 D3 -3.14141 -0.00001 -0.00002 -0.00029 -0.00030 3.14147 D4 -0.00003 0.00000 0.00001 0.00008 0.00009 0.00006 D5 -0.00016 0.00001 0.00002 0.00027 0.00029 0.00012 D6 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D7 -0.00041 0.00002 0.00004 0.00064 0.00068 0.00028 D8 3.14139 0.00001 0.00001 0.00032 0.00033 -3.14147 D9 3.14141 0.00001 0.00002 0.00027 0.00029 -3.14149 D10 0.00002 0.00000 -0.00001 -0.00006 -0.00007 -0.00005 D11 0.00028 -0.00001 -0.00003 -0.00043 -0.00045 -0.00018 D12 -3.14139 -0.00001 -0.00002 -0.00028 -0.00030 3.14149 D13 -3.14152 0.00000 0.00000 -0.00010 -0.00010 3.14156 D14 0.00000 0.00000 0.00001 0.00004 0.00005 0.00005 D15 -0.00007 0.00000 0.00001 0.00010 0.00010 0.00003 D16 3.14159 0.00000 0.00000 -0.00003 -0.00004 3.14156 Item Value Threshold Converged? Maximum Force 0.000742 0.000015 NO RMS Force 0.000183 0.000010 NO Maximum Displacement 0.001859 0.000060 NO RMS Displacement 0.000700 0.000040 NO Predicted change in Energy=-1.818414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177304 -0.706577 -0.000013 2 6 0 -0.812769 -0.677621 -0.000176 3 6 0 -0.289306 0.649792 0.000077 4 6 0 -1.266792 1.602321 0.000778 5 16 0 -2.848141 0.891945 0.000854 6 1 0 -2.831878 -1.564146 -0.000237 7 1 0 -0.200530 -1.569783 -0.000628 8 1 0 0.767089 0.883930 -0.000112 9 1 0 -1.159842 2.675845 0.001189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364841 0.000000 3 C 2.324709 1.426899 0.000000 4 C 2.481943 2.324709 1.364841 0.000000 5 S 1.733579 2.570268 2.570268 1.733580 0.000000 6 H 1.078838 2.205158 3.371378 3.532139 2.456145 7 H 2.157026 1.082031 2.221350 3.346515 3.615239 8 H 3.346514 2.221350 1.082031 2.157025 3.615239 9 H 3.532139 3.371379 2.205158 1.078838 2.456145 6 7 8 9 6 H 0.000000 7 H 2.631354 0.000000 8 H 4.352658 2.637611 0.000000 9 H 4.557765 4.352659 2.631354 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 -0.012272 -1.240971 0.000063 2 6 0 -1.271047 -0.713449 -0.000084 3 6 0 -1.271046 0.713449 0.000068 4 6 0 -0.012272 1.240972 -0.000025 5 16 0 1.198218 0.000000 -0.000011 6 1 0 0.282061 -2.278882 0.000100 7 1 0 -2.167893 -1.318806 -0.000131 8 1 0 -2.167893 1.318806 0.000101 9 1 0 0.282061 2.278883 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0028235 5.3678129 3.2128358 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.0262498807 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= 122 RedAO= T EigKep= 7.72D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.069687100 A.U. after 9 cycles NFock= 9 Conv=0.69D-09 -V/T= 2.0022 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 6 0.000035481 0.000038605 0.000015503 2 6 -0.000166216 -0.000192785 -0.000026301 3 6 0.000010486 0.000254234 0.000023453 4 6 -0.000000744 -0.000052458 -0.000009000 5 16 0.000117971 -0.000046426 -0.000004339 6 1 0.000012518 0.000022677 0.000002564 7 1 0.000032822 0.000087885 -0.000001689 8 1 -0.000036012 -0.000086623 0.000001146 9 1 -0.000006306 -0.000025108 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254234 RMS 0.000079733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097750 RMS 0.000044064 Search for a local minimum. Step number 5 out of a maximum of 48 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 1 2 3 4 5 DE= -2.20D-06 DEPred=-1.82D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-03 DXNew= 6.5061D-01 1.1967D-02 Trust test= 1.21D+00 RLast= 3.99D-03 DXMaxT set to 3.87D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01903 0.02035 0.02106 0.02247 0.02299 Eigenvalues --- 0.02308 0.10414 0.12936 0.16000 0.16000 Eigenvalues --- 0.22000 0.26032 0.27374 0.34641 0.35021 Eigenvalues --- 0.35023 0.37469 0.37669 0.42372 0.46455 Eigenvalues --- 0.49142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.66743919D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27543 -0.25937 -0.01606 Iteration 1 RMS(Cart)= 0.00037489 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57918 -0.00010 -0.00018 -0.00009 -0.00027 2.57890 R2 3.27599 -0.00006 0.00011 -0.00029 -0.00018 3.27581 R3 2.03871 -0.00003 0.00008 -0.00013 -0.00005 2.03866 R4 2.69645 0.00010 0.00051 -0.00007 0.00044 2.69688 R5 2.04474 -0.00005 0.00004 -0.00017 -0.00014 2.04460 R6 2.57918 -0.00010 -0.00018 -0.00009 -0.00027 2.57890 R7 2.04474 -0.00005 0.00004 -0.00017 -0.00014 2.04460 R8 3.27599 -0.00006 0.00011 -0.00029 -0.00018 3.27581 R9 2.03871 -0.00003 0.00008 -0.00013 -0.00005 2.03866 A1 1.94692 -0.00003 -0.00012 0.00004 -0.00008 1.94684 A2 2.24397 0.00002 0.00021 -0.00009 0.00013 2.24409 A3 2.09230 0.00001 -0.00010 0.00004 -0.00005 2.09225 A4 1.96764 0.00000 0.00003 -0.00005 -0.00001 1.96762 A5 2.15101 0.00008 0.00040 0.00041 0.00082 2.15183 A6 2.16453 -0.00008 -0.00044 -0.00036 -0.00080 2.16373 A7 1.96764 0.00000 0.00004 -0.00005 -0.00002 1.96762 A8 2.16453 -0.00008 -0.00044 -0.00036 -0.00080 2.16373 A9 2.15101 0.00008 0.00040 0.00041 0.00082 2.15183 A10 1.94692 -0.00003 -0.00012 0.00004 -0.00008 1.94684 A11 2.24397 0.00002 0.00021 -0.00009 0.00013 2.24409 A12 2.09230 0.00001 -0.00010 0.00004 -0.00005 2.09225 A13 1.59566 0.00005 0.00016 0.00002 0.00018 1.59584 D1 -0.00025 0.00001 -0.00015 0.00079 0.00064 0.00039 D2 3.14152 0.00000 -0.00005 0.00024 0.00019 -3.14147 D3 3.14147 0.00001 -0.00008 0.00039 0.00031 -3.14140 D4 0.00006 0.00000 0.00002 -0.00016 -0.00013 -0.00007 D5 0.00012 -0.00001 0.00007 -0.00041 -0.00033 -0.00021 D6 -3.14158 0.00000 0.00001 -0.00005 -0.00004 3.14156 D7 0.00028 -0.00001 0.00018 -0.00088 -0.00070 -0.00042 D8 -3.14147 -0.00001 0.00009 -0.00041 -0.00032 3.14140 D9 -3.14149 0.00000 0.00007 -0.00032 -0.00025 3.14144 D10 -0.00005 0.00000 -0.00002 0.00015 0.00013 0.00008 D11 -0.00018 0.00001 -0.00012 0.00055 0.00044 0.00026 D12 3.14149 0.00000 -0.00008 0.00035 0.00027 -3.14142 D13 3.14156 0.00000 -0.00003 0.00009 0.00006 -3.14156 D14 0.00005 0.00000 0.00001 -0.00012 -0.00011 -0.00005 D15 0.00003 0.00000 0.00003 -0.00009 -0.00007 -0.00003 D16 3.14156 0.00000 -0.00001 0.00009 0.00008 -3.14155 Item Value Threshold Converged? Maximum Force 0.000098 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.001326 0.000060 NO RMS Displacement 0.000375 0.000040 NO Predicted change in Energy=-2.179570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177344 -0.706605 0.000118 2 6 0 -0.812954 -0.677672 -0.000383 3 6 0 -0.289406 0.649955 0.000255 4 6 0 -1.266803 1.602369 0.000697 5 16 0 -2.848001 0.891890 0.000755 6 1 0 -2.832024 -1.564060 -0.000011 7 1 0 -0.200039 -1.569281 -0.000937 8 1 0 0.767105 0.883228 0.000173 9 1 0 -1.160008 2.675881 0.001065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364697 0.000000 3 C 2.324772 1.427129 0.000000 4 C 2.482024 2.324772 1.364696 0.000000 5 S 1.733484 2.570008 2.570008 1.733484 0.000000 6 H 1.078811 2.205068 3.371464 3.532164 2.456001 7 H 2.157301 1.081957 2.221035 3.346244 3.615117 8 H 3.346244 2.221036 1.081958 2.157301 3.615116 9 H 3.532164 3.371464 2.205068 1.078811 2.456001 6 7 8 9 6 H 0.000000 7 H 2.631990 0.000000 8 H 4.352350 2.636318 0.000000 9 H 4.557711 4.352350 2.631990 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 -0.012235 -1.241012 -0.000101 2 6 0 -1.270883 -0.713565 0.000130 3 6 0 -1.270883 0.713565 -0.000101 4 6 0 -0.012234 1.241012 0.000027 5 16 0 1.198078 0.000000 0.000020 6 1 0 0.282239 -2.278856 -0.000170 7 1 0 -2.168155 -1.318159 0.000212 8 1 0 -2.168155 1.318159 -0.000147 9 1 0 0.282239 2.278856 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0024836 5.3688558 3.2131546 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.0349537381 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= 122 RedAO= T EigKep= 7.72D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.069687297 A.U. after 8 cycles NFock= 8 Conv=0.90D-09 -V/T= 2.0022 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 6 -0.000018714 0.000004166 -0.000024314 2 6 0.000020496 0.000009124 0.000040052 3 6 0.000008848 -0.000020665 -0.000034924 4 6 -0.000016573 0.000009776 0.000011424 5 16 0.000005470 -0.000002169 0.000008315 6 1 0.000003458 0.000005002 -0.000004378 7 1 0.000001153 0.000005963 0.000003119 8 1 -0.000003262 -0.000005166 -0.000001717 9 1 -0.000000877 -0.000006029 0.000002423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040052 RMS 0.000014378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019531 RMS 0.000007545 Search for a local minimum. Step number 6 out of a maximum of 48 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 1 2 3 4 5 6 DE= -1.97D-07 DEPred=-2.18D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 2.19D-03 DXMaxT set to 3.87D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01908 0.02035 0.02226 0.02284 0.02307 Eigenvalues --- 0.02417 0.09697 0.12675 0.16000 0.16000 Eigenvalues --- 0.22000 0.25871 0.27383 0.34641 0.35021 Eigenvalues --- 0.35022 0.37469 0.37520 0.42961 0.46455 Eigenvalues --- 0.50233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.78491 0.29543 -0.07700 -0.00334 Iteration 1 RMS(Cart)= 0.00016725 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57890 0.00001 0.00001 0.00001 0.00001 2.57891 R2 3.27581 -0.00001 0.00007 -0.00010 -0.00004 3.27577 R3 2.03866 -0.00001 0.00003 -0.00005 -0.00002 2.03864 R4 2.69688 -0.00002 0.00005 -0.00007 -0.00002 2.69686 R5 2.04460 0.00000 0.00004 -0.00005 -0.00002 2.04459 R6 2.57890 0.00001 0.00001 0.00001 0.00001 2.57891 R7 2.04460 0.00000 0.00004 -0.00005 -0.00002 2.04459 R8 3.27581 -0.00001 0.00007 -0.00010 -0.00004 3.27577 R9 2.03866 -0.00001 0.00003 -0.00005 -0.00002 2.03864 A1 1.94684 0.00000 -0.00002 0.00003 0.00000 1.94685 A2 2.24409 0.00000 0.00003 -0.00004 -0.00001 2.24409 A3 2.09225 0.00000 -0.00001 0.00001 0.00000 2.09225 A4 1.96762 0.00000 0.00002 -0.00002 -0.00001 1.96762 A5 2.15183 0.00000 -0.00006 0.00013 0.00007 2.15190 A6 2.16373 0.00000 0.00005 -0.00011 -0.00006 2.16367 A7 1.96762 0.00000 0.00002 -0.00002 -0.00001 1.96762 A8 2.16373 0.00000 0.00005 -0.00011 -0.00006 2.16367 A9 2.15183 0.00000 -0.00006 0.00013 0.00007 2.15190 A10 1.94684 0.00000 -0.00002 0.00003 0.00000 1.94685 A11 2.24409 0.00000 0.00003 -0.00004 -0.00001 2.24409 A12 2.09225 0.00000 -0.00001 0.00001 0.00000 2.09225 A13 1.59584 0.00000 0.00002 -0.00001 0.00001 1.59585 D1 0.00039 -0.00002 -0.00018 -0.00040 -0.00058 -0.00019 D2 -3.14147 -0.00001 -0.00006 -0.00014 -0.00019 3.14152 D3 -3.14140 -0.00001 -0.00009 -0.00019 -0.00028 3.14150 D4 -0.00007 0.00000 0.00004 0.00007 0.00011 0.00004 D5 -0.00021 0.00001 0.00009 0.00023 0.00032 0.00012 D6 3.14156 0.00000 0.00001 0.00004 0.00005 -3.14157 D7 -0.00042 0.00002 0.00020 0.00041 0.00061 0.00019 D8 3.14140 0.00001 0.00009 0.00019 0.00029 -3.14150 D9 3.14144 0.00001 0.00008 0.00014 0.00022 -3.14153 D10 0.00008 0.00000 -0.00003 -0.00007 -0.00011 -0.00003 D11 0.00026 -0.00001 -0.00013 -0.00023 -0.00036 -0.00010 D12 -3.14142 -0.00001 -0.00008 -0.00017 -0.00025 3.14152 D13 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D14 -0.00005 0.00000 0.00003 0.00005 0.00007 0.00002 D15 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 D16 -3.14155 0.00000 -0.00002 -0.00005 -0.00007 3.14156 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000531 0.000060 NO RMS Displacement 0.000167 0.000040 NO Predicted change in Energy=-2.319820D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177352 -0.706590 -0.000003 2 6 0 -0.812955 -0.677666 -0.000199 3 6 0 -0.289411 0.649952 0.000100 4 6 0 -1.266819 1.602363 0.000758 5 16 0 -2.847997 0.891888 0.000865 6 1 0 -2.832028 -1.564036 -0.000222 7 1 0 -0.199990 -1.569230 -0.000657 8 1 0 0.767106 0.883157 -0.000078 9 1 0 -1.160027 2.675866 0.001168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364703 0.000000 3 C 2.324763 1.427119 0.000000 4 C 2.482001 2.324763 1.364703 0.000000 5 S 1.733464 2.569999 2.569999 1.733464 0.000000 6 H 1.078803 2.205063 3.371445 3.532132 2.455976 7 H 2.157338 1.081948 2.220982 3.346210 3.615113 8 H 3.346210 2.220982 1.081948 2.157338 3.615113 9 H 3.532132 3.371445 2.205063 1.078803 2.455976 6 7 8 9 6 H 0.000000 7 H 2.632043 0.000000 8 H 4.352300 2.636186 0.000000 9 H 4.557671 4.352300 2.632043 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 -0.012224 -1.241001 0.000056 2 6 0 -1.270882 -0.713559 -0.000063 3 6 0 -1.270882 0.713559 0.000042 4 6 0 -0.012224 1.241001 -0.000003 5 16 0 1.198071 0.000000 -0.000014 6 1 0 0.282249 -2.278835 0.000091 7 1 0 -2.168184 -1.318093 -0.000107 8 1 0 -2.168184 1.318093 0.000060 9 1 0 0.282249 2.278835 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0026609 5.3688740 3.2131897 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.0361215592 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= 122 RedAO= T EigKep= 7.72D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.069687308 A.U. after 7 cycles NFock= 7 Conv=0.76D-09 -V/T= 2.0022 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 6 -0.000009079 -0.000004153 0.000012792 2 6 0.000014680 0.000014371 -0.000018728 3 6 0.000000943 -0.000020511 0.000015050 4 6 -0.000003821 0.000009241 -0.000003511 5 16 -0.000001813 0.000000720 -0.000005901 6 1 -0.000000476 -0.000000026 0.000002191 7 1 -0.000001268 -0.000003079 -0.000001703 8 1 0.000001165 0.000003106 0.000000710 9 1 -0.000000329 0.000000330 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020511 RMS 0.000008315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009997 RMS 0.000003939 Search for a local minimum. Step number 7 out of a maximum of 48 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 1 2 3 4 5 6 7 DE= -1.09D-08 DEPred=-2.32D-08 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.15D-03 DXMaxT set to 3.87D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.01911 0.02035 0.02223 0.02291 0.02307 Eigenvalues --- 0.04308 0.09905 0.12726 0.16000 0.16000 Eigenvalues --- 0.22000 0.25662 0.27335 0.34641 0.35020 Eigenvalues --- 0.35021 0.36930 0.37469 0.42576 0.46455 Eigenvalues --- 0.50596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.69875 0.29898 -0.01186 0.01237 0.00176 Iteration 1 RMS(Cart)= 0.00005443 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57891 0.00001 0.00001 0.00002 0.00002 2.57894 R2 3.27577 0.00000 0.00000 0.00000 0.00000 3.27577 R3 2.03864 0.00000 0.00000 0.00000 0.00000 2.03864 R4 2.69686 -0.00001 -0.00002 -0.00001 -0.00003 2.69683 R5 2.04459 0.00000 0.00000 0.00000 0.00001 2.04459 R6 2.57891 0.00001 0.00001 0.00002 0.00002 2.57894 R7 2.04459 0.00000 0.00000 0.00000 0.00001 2.04459 R8 3.27577 0.00000 0.00000 0.00000 0.00000 3.27577 R9 2.03864 0.00000 0.00000 0.00000 0.00000 2.03864 A1 1.94685 0.00000 0.00000 -0.00001 -0.00001 1.94684 A2 2.24409 0.00000 -0.00001 0.00001 0.00000 2.24409 A3 2.09225 0.00000 0.00001 0.00000 0.00001 2.09226 A4 1.96762 0.00000 0.00000 0.00000 0.00000 1.96762 A5 2.15190 0.00000 -0.00005 0.00001 -0.00004 2.15186 A6 2.16367 0.00000 0.00005 -0.00001 0.00003 2.16370 A7 1.96762 0.00000 0.00000 0.00000 0.00000 1.96762 A8 2.16367 0.00000 0.00005 -0.00001 0.00003 2.16370 A9 2.15190 0.00000 -0.00005 0.00001 -0.00004 2.15186 A10 1.94685 0.00000 0.00000 -0.00001 -0.00001 1.94684 A11 2.24409 0.00000 -0.00001 0.00001 0.00000 2.24409 A12 2.09225 0.00000 0.00001 0.00000 0.00001 2.09226 A13 1.59585 0.00000 -0.00001 0.00001 0.00000 1.59585 D1 -0.00019 0.00001 0.00018 0.00002 0.00020 0.00001 D2 3.14152 0.00000 0.00006 0.00002 0.00008 -3.14158 D3 3.14150 0.00000 0.00009 0.00000 0.00009 3.14159 D4 0.00004 0.00000 -0.00003 0.00000 -0.00004 0.00000 D5 0.00012 -0.00001 -0.00010 -0.00003 -0.00013 -0.00002 D6 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14158 D7 0.00019 -0.00001 -0.00019 0.00001 -0.00018 0.00001 D8 -3.14150 0.00000 -0.00009 -0.00001 -0.00010 3.14159 D9 -3.14153 0.00000 -0.00007 0.00001 -0.00006 -3.14158 D10 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D11 -0.00010 0.00000 0.00011 -0.00003 0.00008 -0.00002 D12 3.14152 0.00000 0.00008 -0.00001 0.00007 3.14159 D13 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D14 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 D15 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 D16 3.14156 0.00000 0.00002 0.00001 0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000167 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-3.483275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177354 -0.706591 0.000041 2 6 0 -0.812945 -0.677661 -0.000257 3 6 0 -0.289407 0.649941 0.000142 4 6 0 -1.266820 1.602365 0.000748 5 16 0 -2.847998 0.891889 0.000805 6 1 0 -2.832025 -1.564041 -0.000146 7 1 0 -0.200007 -1.569247 -0.000745 8 1 0 0.767105 0.883181 -0.000006 9 1 0 -1.160022 2.675869 0.001150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364716 0.000000 3 C 2.324763 1.427103 0.000000 4 C 2.482005 2.324763 1.364716 0.000000 5 S 1.733464 2.570005 2.570005 1.733464 0.000000 6 H 1.078803 2.205074 3.371443 3.532138 2.455982 7 H 2.157331 1.081951 2.220988 3.346224 3.615113 8 H 3.346224 2.220988 1.081951 2.157331 3.615113 9 H 3.532138 3.371443 2.205074 1.078803 2.455982 6 7 8 9 6 H 0.000000 7 H 2.632023 0.000000 8 H 4.352314 2.636230 0.000000 9 H 4.557679 4.352314 2.632023 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 -0.012221 -1.241003 -0.000007 2 6 0 -1.270888 -0.713551 0.000001 3 6 0 -1.270888 0.713551 0.000006 4 6 0 -0.012221 1.241003 -0.000010 5 16 0 1.198073 0.000000 0.000005 6 1 0 0.282246 -2.278839 -0.000010 7 1 0 -2.168174 -1.318115 0.000003 8 1 0 -2.168174 1.318115 0.000011 9 1 0 0.282246 2.278839 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0026609 5.3688481 3.2131804 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.0358267171 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= 122 RedAO= T EigKep= 7.72D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.069687311 A.U. after 7 cycles NFock= 7 Conv=0.47D-09 -V/T= 2.0022 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 6 -0.000000315 -0.000000957 -0.000001073 2 6 0.000001245 0.000002520 -0.000000189 3 6 -0.000000801 -0.000002697 0.000001322 4 6 0.000000404 0.000000910 -0.000001824 5 16 0.000000043 -0.000000014 0.000001860 6 1 -0.000000294 0.000000433 -0.000000141 7 1 0.000000149 0.000000055 0.000000097 8 1 0.000000074 -0.000000143 0.000000228 9 1 -0.000000506 -0.000000107 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002697 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002177 RMS 0.000000564 Search for a local minimum. Step number 8 out of a maximum of 48 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 1 2 3 4 5 6 7 8 DE= -3.48D-09 DEPred=-3.48D-09 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.77D-04 DXMaxT set to 3.87D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.01909 0.02054 0.02256 0.02299 0.02311 Eigenvalues --- 0.04436 0.10188 0.12712 0.16000 0.16000 Eigenvalues --- 0.22000 0.25245 0.26838 0.34641 0.35014 Eigenvalues --- 0.35021 0.36848 0.37469 0.41916 0.46455 Eigenvalues --- 0.49569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.73048 0.18466 0.08521 -0.00539 0.00504 Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57894 0.00000 0.00000 0.00001 0.00000 2.57894 R2 3.27577 0.00000 0.00000 0.00000 0.00000 3.27577 R3 2.03864 0.00000 0.00000 0.00000 0.00000 2.03864 R4 2.69683 0.00000 0.00000 -0.00001 -0.00001 2.69683 R5 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R6 2.57894 0.00000 0.00000 0.00001 0.00000 2.57894 R7 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R8 3.27577 0.00000 0.00000 0.00000 0.00000 3.27577 R9 2.03864 0.00000 0.00000 0.00000 0.00000 2.03864 A1 1.94684 0.00000 0.00000 -0.00001 0.00000 1.94684 A2 2.24409 0.00000 0.00000 0.00001 0.00000 2.24409 A3 2.09226 0.00000 0.00000 0.00000 0.00000 2.09225 A4 1.96762 0.00000 0.00000 0.00000 0.00000 1.96762 A5 2.15186 0.00000 0.00000 0.00000 0.00000 2.15186 A6 2.16370 0.00000 0.00000 0.00000 0.00000 2.16370 A7 1.96762 0.00000 0.00000 0.00000 0.00000 1.96762 A8 2.16370 0.00000 0.00000 0.00000 0.00000 2.16370 A9 2.15186 0.00000 0.00000 0.00000 0.00000 2.15186 A10 1.94684 0.00000 0.00000 -0.00001 0.00000 1.94684 A11 2.24409 0.00000 0.00000 0.00001 0.00000 2.24409 A12 2.09226 0.00000 0.00000 0.00000 0.00000 2.09225 A13 1.59585 0.00000 -0.00001 0.00001 0.00000 1.59585 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D6 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D14 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D15 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000044 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-1.091488D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3647 -DE/DX = 0.0 ! ! R2 R(1,5) 1.7335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0788 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4271 -DE/DX = 0.0 ! ! R5 R(2,7) 1.082 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3647 -DE/DX = 0.0 ! ! R7 R(3,8) 1.082 -DE/DX = 0.0 ! ! R8 R(4,5) 1.7335 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0788 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.5459 -DE/DX = 0.0 ! ! A2 A(2,1,6) 128.5767 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.8774 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.7364 -DE/DX = 0.0 ! ! A5 A(1,2,7) 123.2927 -DE/DX = 0.0 ! ! A6 A(3,2,7) 123.9709 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.7364 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.9709 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.2927 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.5459 -DE/DX = 0.0 ! ! A11 A(3,4,9) 128.5767 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.8774 -DE/DX = 0.0 ! ! A13 A(1,5,4) 91.4355 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0005 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.001 -DE/DX = 0.0 ! ! D6 D(6,1,5,4) -180.0005 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 180.0005 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -180.0003 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -180.0007 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) 0.0002 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0013 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) 180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177354 -0.706591 0.000041 2 6 0 -0.812945 -0.677661 -0.000257 3 6 0 -0.289407 0.649941 0.000142 4 6 0 -1.266820 1.602365 0.000748 5 16 0 -2.847998 0.891889 0.000805 6 1 0 -2.832025 -1.564041 -0.000146 7 1 0 -0.200007 -1.569247 -0.000745 8 1 0 0.767105 0.883181 -0.000006 9 1 0 -1.160022 2.675869 0.001150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364716 0.000000 3 C 2.324763 1.427103 0.000000 4 C 2.482005 2.324763 1.364716 0.000000 5 S 1.733464 2.570005 2.570005 1.733464 0.000000 6 H 1.078803 2.205074 3.371443 3.532138 2.455982 7 H 2.157331 1.081951 2.220988 3.346224 3.615113 8 H 3.346224 2.220988 1.081951 2.157331 3.615113 9 H 3.532138 3.371443 2.205074 1.078803 2.455982 6 7 8 9 6 H 0.000000 7 H 2.632023 0.000000 8 H 4.352314 2.636230 0.000000 9 H 4.557679 4.352314 2.632023 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] 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 6 0 -0.012221 -1.241003 -0.000007 2 6 0 -1.270888 -0.713551 0.000001 3 6 0 -1.270888 0.713551 0.000006 4 6 0 -0.012221 1.241003 -0.000010 5 16 0 1.198073 0.000000 0.000005 6 1 0 0.282246 -2.278839 -0.000010 7 1 0 -2.168174 -1.318115 0.000003 8 1 0 -2.168174 1.318115 0.000011 9 1 0 0.282246 2.278839 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0026609 5.3688481 3.2131804 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87701 -10.19836 -10.19834 -10.17713 -10.17671 Alpha occ. eigenvalues -- -7.96333 -5.92613 -5.92240 -5.91957 -0.88225 Alpha occ. eigenvalues -- -0.73726 -0.72779 -0.56849 -0.55595 -0.51916 Alpha occ. eigenvalues -- -0.41866 -0.39854 -0.39073 -0.38249 -0.34779 Alpha occ. eigenvalues -- -0.25630 -0.24260 Alpha virt. eigenvalues -- -0.01819 0.02124 0.05031 0.05584 0.07611 Alpha virt. eigenvalues -- 0.08610 0.09431 0.11844 0.18139 0.19247 Alpha virt. eigenvalues -- 0.20803 0.28032 0.29821 0.30339 0.36624 Alpha virt. eigenvalues -- 0.40225 0.40343 0.40998 0.41906 0.43419 Alpha virt. eigenvalues -- 0.43644 0.50715 0.51884 0.53090 0.60188 Alpha virt. eigenvalues -- 0.62104 0.63185 0.65390 0.67196 0.71858 Alpha virt. eigenvalues -- 0.72010 0.73084 0.73779 0.79593 0.80715 Alpha virt. eigenvalues -- 0.85563 0.92599 0.93669 0.98825 0.99571 Alpha virt. eigenvalues -- 1.02227 1.07290 1.10557 1.25337 1.32907 Alpha virt. eigenvalues -- 1.34640 1.46855 1.50618 1.53203 1.53445 Alpha virt. eigenvalues -- 1.55326 1.58665 1.62404 1.63017 1.68765 Alpha virt. eigenvalues -- 1.71899 1.77661 1.80109 1.81235 1.87756 Alpha virt. eigenvalues -- 1.88378 1.89452 1.91437 2.05098 2.08312 Alpha virt. eigenvalues -- 2.09058 2.09204 2.21411 2.25390 2.36215 Alpha virt. eigenvalues -- 2.41958 2.42999 2.55398 2.60660 2.62859 Alpha virt. eigenvalues -- 2.64418 2.66729 2.67034 2.71482 2.76550 Alpha virt. eigenvalues -- 2.80241 2.93382 3.04665 3.23855 3.25601 Alpha virt. eigenvalues -- 3.28125 3.45221 3.46945 3.98783 4.02153 Alpha virt. eigenvalues -- 4.29772 7.79615 17.19077 17.35540 17.42183 Alpha virt. eigenvalues -- 23.54872 23.81040 24.13425 24.16857 188.91137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229103 0.552143 -0.094135 -0.093903 0.326504 0.399962 2 C 0.552143 4.829239 0.537499 -0.094135 -0.104990 -0.016530 3 C -0.094135 0.537499 4.829239 0.552143 -0.104990 0.005781 4 C -0.093903 -0.094135 0.552143 5.229103 0.326504 0.003484 5 S 0.326504 -0.104990 -0.104990 0.326504 15.350690 -0.037507 6 H 0.399962 -0.016530 0.005781 0.003484 -0.037507 0.512653 7 H -0.043208 0.414427 -0.040856 0.009033 0.009079 -0.005546 8 H 0.009033 -0.040856 0.414427 -0.043208 0.009079 -0.000217 9 H 0.003484 0.005781 -0.016530 0.399962 -0.037507 -0.000215 7 8 9 1 C -0.043208 0.009033 0.003484 2 C 0.414427 -0.040856 0.005781 3 C -0.040856 0.414427 -0.016530 4 C 0.009033 -0.043208 0.399962 5 S 0.009079 0.009079 -0.037507 6 H -0.005546 -0.000217 -0.000215 7 H 0.559132 -0.003704 -0.000217 8 H -0.003704 0.559132 -0.005546 9 H -0.000217 -0.005546 0.512653 Mulliken charges: 1 1 C -0.288983 2 C -0.082579 3 C -0.082579 4 C -0.288983 5 S 0.263138 6 H 0.138134 7 H 0.101859 8 H 0.101859 9 H 0.138134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150849 2 C 0.019280 3 C 0.019280 4 C -0.150849 5 S 0.263138 Electronic spatial extent (au): = 402.1475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5580 Y= 0.0000 Z= 0.0000 Tot= 0.5580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8206 YY= -31.6117 ZZ= -40.4379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8028 YY= 4.0117 ZZ= -4.8145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7590 YYY= 0.0000 ZZZ= 0.0001 XYY= 1.9580 XXY= 0.0000 XXZ= 0.0001 XZZ= 1.6438 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.0522 YYYY= -197.2070 ZZZZ= -50.6319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6770 XXZZ= -62.1678 YYZZ= -51.4993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.020358267171D+02 E-N=-1.710245817442D+03 KE= 5.518494455425D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-311G(d,p)\C4H4S1\SCAN-USER-1\24-Jan -2014\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9\\Thiophene_opt\\0,1\C,-2.1773542963,-0.7065907258,0.0000 414301\C,-0.8129453527,-0.6776614495,-0.0002572143\C,-0.2894067749,0.6 499413694,0.000142444\C,-1.2668202569,1.6023652491,0.0007475317\S,-2.8 479975765,0.8918885025,0.0008051267\H,-2.8320253641,-1.5640413152,-0.0 001460781\H,-0.2000071217,-1.5692467997,-0.0007451048\H,0.7671049599,0 .8831813275,-0.0000061293\H,-1.1600219401,2.6758687132,0.0011499939\\V ersion=ES64L-G09RevD.01\State=1-A\HF=-553.0696873\RMSD=4.685e-10\RMSF= 1.024e-06\Dipole=0.2042303,-0.0805381,-0.0000807\Quadrupole=0.9179333, 2.6615287,-3.579462,0.814203,-0.0006829,0.0022704\PG=C01 [X(C4H4S1)]\\ @ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 10 minutes 32.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 15:18:09 2014.