Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8240. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2019 ****************************************** %chk=H:\1styearlab\htrant_cs2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- CS2 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.02982 0. -0.03647 S 0.00535 0. 1.02813 S 0.00583 0. -1.01445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0652 estimate D2E/DX2 ! ! R2 R(1,3) 0.9786 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 183.9804 estimate D2E/DX2 ! ! A2 L(2,1,3,-1,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029824 0.000000 -0.036474 2 16 0 0.005355 0.000000 1.028132 3 16 0 0.005829 0.000000 -1.014454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.065187 0.000000 3 S 0.978630 2.042586 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.047115 0.000000 2 16 0 0.646660 -0.799321 0.000000 3 16 0 -0.646660 0.781653 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 39867.7017803 7.5751687 7.5737297 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 165.9249359065 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 2.39D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -832.683224107 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.9906 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.81072 -88.79718 -10.28946 -7.97240 -7.93161 Alpha occ. eigenvalues -- -5.94626 -5.91073 -5.91072 -5.90022 -5.87768 Alpha occ. eigenvalues -- -5.87767 -1.00464 -0.82785 -0.59992 -0.59978 Alpha occ. eigenvalues -- -0.42698 -0.39410 -0.24385 -0.24338 Alpha virt. eigenvalues -- -0.00095 -0.00061 0.09476 0.18892 0.28799 Alpha virt. eigenvalues -- 0.32012 0.34317 0.34393 0.36813 0.36841 Alpha virt. eigenvalues -- 0.60472 0.60607 0.62909 0.65270 0.65276 Alpha virt. eigenvalues -- 0.71655 0.75469 0.75470 0.77366 0.79790 Alpha virt. eigenvalues -- 0.79807 1.43140 1.51659 1.51673 1.75822 Alpha virt. eigenvalues -- 1.75824 2.03200 2.59579 2.59970 3.14814 Alpha virt. eigenvalues -- 3.78509 4.00280 4.14714 8.04939 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.81072 -88.79718 -10.28946 -7.97240 -7.93161 1 1 C 1S -0.00014 -0.00004 0.99168 -0.01781 -0.00943 2 2S -0.00036 0.00005 0.08578 0.00711 0.00266 3 2PX -0.00009 -0.00009 -0.00657 -0.00642 0.00320 4 2PY 0.00013 0.00012 0.00641 0.00732 -0.00406 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00268 0.00293 0.01178 -0.01228 -0.01104 7 3PX -0.00019 -0.00019 -0.00278 0.02017 -0.01640 8 3PY 0.00014 0.00012 0.00317 -0.02376 0.02105 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 0.00016 -0.01164 0.00141 0.00065 11 4YY 0.00002 0.00031 -0.00789 0.00258 0.00256 12 4ZZ -0.00009 -0.00005 -0.02019 -0.00301 -0.00169 13 4XY -0.00014 -0.00031 -0.01183 -0.00576 -0.00367 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S -0.00020 0.99607 -0.00114 0.00230 -0.27914 17 2S -0.00002 0.01491 0.00101 -0.01039 1.01954 18 2PX 0.00002 -0.00004 -0.00087 0.00035 -0.00963 19 2PY -0.00002 0.00006 0.00112 -0.00040 0.01281 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00019 -0.02512 -0.01265 -0.01134 0.09101 22 3PX -0.00010 0.00035 0.00568 0.00165 -0.00228 23 3PY 0.00011 -0.00043 -0.00766 -0.00287 0.00306 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S -0.00124 0.00262 0.00002 -0.01881 0.00888 26 4PX 0.00044 -0.00001 -0.00019 0.00343 -0.00515 27 4PY -0.00053 0.00001 0.00036 -0.00499 0.00678 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00015 0.00865 0.00122 0.00114 -0.01991 30 5YY 0.00017 0.00862 -0.00016 0.00044 -0.01950 31 5ZZ 0.00006 0.00871 0.00258 0.00109 -0.02037 32 5XY -0.00012 0.00009 0.00223 0.00023 -0.00073 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.99606 0.00019 -0.00252 -0.27895 -0.00261 36 2S 0.01496 -0.00014 0.00189 1.01738 0.00756 37 2PX 0.00006 -0.00002 0.00251 0.01607 -0.00015 38 2PY -0.00007 0.00002 -0.00286 -0.01806 0.00021 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.02513 -0.00100 -0.02581 0.08856 -0.00883 41 3PX -0.00022 -0.00030 -0.01198 0.00086 -0.00133 42 3PY 0.00028 0.00030 0.01338 -0.00082 0.00079 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S 0.00218 -0.00177 -0.00432 0.01541 -0.01409 45 4PX -0.00011 -0.00053 -0.00016 0.00686 -0.00242 46 4PY 0.00012 0.00065 0.00018 -0.00770 0.00220 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XX 0.00869 0.00013 0.00050 -0.01958 0.00029 49 5YY 0.00868 0.00017 -0.00009 -0.01954 0.00087 50 5ZZ 0.00868 0.00019 0.00354 -0.02003 0.00036 51 5XY 0.00000 0.00005 0.00384 -0.00054 -0.00022 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -5.94626 -5.91073 -5.91072 -5.90022 -5.87768 1 1 C 1S 0.01976 0.00019 0.00000 -0.01171 0.00013 2 2S -0.02791 0.00105 0.00000 0.01532 0.00066 3 2PX 0.01815 0.00122 0.00000 0.00848 -0.00030 4 2PY -0.02047 0.00083 0.00000 -0.01111 0.00005 5 2PZ 0.00000 0.00000 0.00150 0.00000 0.00000 6 3S -0.01468 0.00303 0.00000 0.00425 0.00312 7 3PX -0.01083 -0.00200 0.00000 -0.01751 -0.00750 8 3PY 0.01316 -0.00914 0.00000 0.02201 -0.00034 9 3PZ 0.00000 0.00000 -0.00727 0.00000 0.00000 10 4XX -0.00484 -0.00370 0.00000 0.00354 0.00257 11 4YY -0.00872 0.00455 0.00000 0.00991 -0.00204 12 4ZZ 0.00850 -0.00022 0.00000 -0.00523 -0.00016 13 4XY 0.01753 0.00015 0.00000 -0.01334 -0.00098 14 4XZ 0.00000 0.00000 -0.00300 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00362 0.00000 0.00000 16 2 S 1S 0.00045 -0.00004 0.00000 0.00569 0.00002 17 2S 0.00145 -0.00050 0.00000 -0.02447 -0.00003 18 2PX -0.00977 -0.00001 0.00000 -0.59796 0.78752 19 2PY 0.01269 0.00020 0.00000 0.78465 0.60014 20 2PZ 0.00000 0.00000 0.00012 0.00000 0.00000 21 3S 0.02133 -0.00307 0.00000 -0.00895 -0.00009 22 3PX -0.00594 0.00301 0.00000 -0.01359 0.02594 23 3PY 0.00894 -0.00002 0.00000 0.01801 0.01930 24 3PZ 0.00000 0.00000 0.00243 0.00000 0.00000 25 4S 0.01699 -0.00599 0.00000 0.02646 0.00327 26 4PX -0.00386 0.00437 0.00000 -0.00165 -0.00654 27 4PY 0.00488 0.00058 0.00000 0.00206 -0.00328 28 4PZ 0.00000 0.00000 0.00384 0.00000 0.00000 29 5XX -0.00396 -0.00221 0.00000 0.00070 -0.00156 30 5YY -0.00131 0.00205 0.00000 0.00026 0.00163 31 5ZZ -0.00558 0.00012 0.00000 0.00129 0.00023 32 5XY -0.00309 0.00101 0.00000 0.00091 0.00070 33 5XZ 0.00000 0.00000 -0.00159 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00217 0.00000 0.00000 35 3 S 1S -0.00826 0.00003 0.00000 -0.00029 -0.00004 36 2S 0.03960 -0.00010 0.00000 -0.00367 -0.00046 37 2PX -0.65085 0.74270 0.00000 0.00951 -0.00035 38 2PY 0.73874 0.65437 0.00000 -0.01095 -0.00024 39 2PZ 0.00000 0.00000 0.98986 0.00000 0.00000 40 3S 0.03101 -0.00048 0.00000 -0.02624 -0.00275 41 3PX -0.00779 0.02338 0.00000 -0.00651 0.00072 42 3PY 0.00868 0.02163 0.00000 0.00596 0.00232 43 3PZ 0.00000 0.00000 0.03180 0.00000 0.00000 44 4S -0.01765 0.00443 0.00000 -0.02144 -0.00497 45 4PX 0.00057 -0.00364 0.00000 -0.00464 0.00165 46 4PY -0.00057 -0.00546 0.00000 0.00517 0.00368 47 4PZ 0.00000 0.00000 -0.00637 0.00000 0.00000 48 5XX -0.00242 0.00162 0.00000 0.00317 0.00188 49 5YY -0.00207 -0.00132 0.00000 0.00394 -0.00182 50 5ZZ -0.00374 0.00045 0.00000 0.00534 0.00008 51 5XY -0.00173 0.00008 0.00000 0.00211 -0.00014 52 5XZ 0.00000 0.00000 0.00108 0.00000 0.00000 53 5YZ 0.00000 0.00000 -0.00127 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -5.87767 -1.00464 -0.82785 -0.59992 -0.59978 1 1 C 1S 0.00000 -0.24002 0.00501 0.00000 -0.00590 2 2S 0.00000 0.41126 -0.02577 0.00000 0.01440 3 2PX 0.00000 -0.02691 0.37308 0.00000 0.39891 4 2PY 0.00000 0.00129 -0.45674 0.00000 0.32492 5 2PZ -0.00019 0.00000 0.00000 0.51491 0.00000 6 3S 0.00000 0.22161 -0.01943 0.00000 0.02870 7 3PX 0.00000 -0.00426 -0.12413 0.00000 0.08527 8 3PY 0.00000 0.00691 0.15420 0.00000 0.05956 9 3PZ -0.00598 0.00000 0.00000 0.10397 0.00000 10 4XX 0.00000 0.03435 -0.00591 0.00000 -0.01243 11 4YY 0.00000 0.06242 0.00380 0.00000 0.01498 12 4ZZ 0.00000 -0.02352 0.00417 0.00000 0.00040 13 4XY 0.00000 -0.08114 0.00728 0.00000 -0.00538 14 4XZ 0.00181 0.00000 0.00000 -0.01200 0.00000 15 4YZ -0.00216 0.00000 0.00000 0.00884 0.00000 16 2 S 1S 0.00000 0.04361 0.05834 0.00000 0.00082 17 2S 0.00000 -0.23017 -0.28903 0.00000 -0.00553 18 2PX 0.00000 0.06736 0.06555 0.00000 -0.10431 19 2PY 0.00000 -0.08404 -0.08939 0.00000 -0.07929 20 2PZ 0.99013 0.00000 0.00000 -0.13101 0.00000 21 3S 0.00000 0.24337 0.46318 0.00000 -0.00087 22 3PX 0.00000 -0.05512 -0.06414 0.00000 0.22930 23 3PY 0.00000 0.06264 0.09406 0.00000 0.16675 24 3PZ 0.03230 0.00000 0.00000 0.28349 0.00000 25 4S 0.00000 0.03331 0.35219 0.00000 -0.00750 26 4PX 0.00000 0.00270 -0.06348 0.00000 0.03825 27 4PY 0.00000 -0.00485 0.08165 0.00000 0.02356 28 4PZ -0.00721 0.00000 0.00000 0.04471 0.00000 29 5XX 0.00000 0.00553 -0.01887 0.00000 -0.06699 30 5YY 0.00000 0.00229 -0.00331 0.00000 0.06779 31 5ZZ 0.00000 -0.00028 -0.02911 0.00000 0.00230 32 5XY 0.00000 -0.00552 -0.01904 0.00000 0.02251 33 5XZ -0.00120 0.00000 0.00000 -0.04963 0.00000 34 5YZ 0.00154 0.00000 0.00000 0.06419 0.00000 35 3 S 1S 0.00000 0.04774 -0.06016 0.00000 0.00003 36 2S 0.00000 -0.26803 0.31723 0.00000 -0.00089 37 2PX 0.00000 -0.07549 0.07777 0.00000 -0.12229 38 2PY 0.00000 0.09022 -0.08280 0.00000 -0.10831 39 2PZ -0.00043 0.00000 0.00000 -0.16339 0.00000 40 3S 0.00000 0.20934 -0.40204 0.00000 -0.00488 41 3PX 0.00000 0.04119 -0.04557 0.00000 0.25017 42 3PY 0.00000 -0.05736 0.03724 0.00000 0.22580 43 3PZ 0.00212 0.00000 0.00000 0.33708 0.00000 44 4S 0.00000 0.03536 -0.34803 0.00000 0.00315 45 4PX 0.00000 -0.00345 -0.06065 0.00000 0.04102 46 4PY 0.00000 0.00264 0.06829 0.00000 0.03488 47 4PZ 0.00369 0.00000 0.00000 0.05372 0.00000 48 5XX 0.00000 0.01325 0.00260 0.00000 0.07372 49 5YY 0.00000 0.02069 0.00820 0.00000 -0.07121 50 5ZZ 0.00000 0.01303 0.01536 0.00000 0.00292 51 5XY 0.00000 -0.00405 0.01193 0.00000 -0.00978 52 5XZ 0.00146 0.00000 0.00000 0.05539 0.00000 53 5YZ -0.00161 0.00000 0.00000 -0.06369 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.42698 -0.39410 -0.24385 -0.24338 -0.00095 1 1 C 1S 0.12775 -0.00519 0.00000 -0.00065 0.00164 2 2S -0.22597 0.02103 0.00000 0.00200 -0.00448 3 2PX 0.02330 -0.30443 0.00000 -0.01173 0.32363 4 2PY -0.01929 0.36609 0.00000 0.02192 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0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.01105 0.00000 48 5XX -0.00658 0.00000 0.00000 0.00000 -0.01102 49 5YY -0.00637 0.00000 0.00000 0.00000 -0.01493 50 5ZZ -0.00610 0.00000 0.00000 0.00000 -0.00305 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.67392 42 3PY 0.00000 0.65832 43 3PZ 0.00000 0.00000 0.76882 44 4S 0.00000 0.00000 0.00000 0.45155 45 4PX 0.19648 0.00000 0.00000 0.00000 0.16892 46 4PY 0.00000 0.18999 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.23515 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.00606 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.01129 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.00577 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.16494 47 4PZ 0.00000 0.21435 48 5XX 0.00000 0.00000 0.01263 49 5YY 0.00000 0.00000 -0.00279 0.01301 50 5ZZ 0.00000 0.00000 0.00056 0.00042 0.00266 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 5XY 0.00280 52 5XZ 0.00000 0.00615 53 5YZ 0.00000 0.00000 0.00812 Gross orbital populations: 1 1 1 C 1S 1.99711 2 2S 0.88570 3 2PX 1.07904 4 2PY 1.16089 5 2PZ 0.90302 6 3S 0.34324 7 3PX 0.03541 8 3PY -0.04877 9 3PZ 0.16795 10 4XX 0.07942 11 4YY 0.12740 12 4ZZ -0.03923 13 4XY 0.00865 14 4XZ 0.02350 15 4YZ 0.03433 16 2 S 1S 1.99860 17 2S 1.98851 18 2PX 1.99062 19 2PY 1.99074 20 2PZ 1.99016 21 3S 1.21754 22 3PX 1.00683 23 3PY 0.95708 24 3PZ 1.06179 25 4S 0.57269 26 4PX 0.30503 27 4PY 0.24880 28 4PZ 0.37356 29 5XX 0.00814 30 5YY 0.00818 31 5ZZ -0.01072 32 5XY 0.01499 33 5XZ 0.02043 34 5YZ 0.03417 35 3 S 1S 1.99861 36 2S 1.98783 37 2PX 1.99047 38 2PY 1.99079 39 2PZ 1.99026 40 3S 1.11996 41 3PX 0.95163 42 3PY 0.93701 43 3PZ 1.02737 44 4S 0.53851 45 4PX 0.25892 46 4PY 0.24244 47 4PZ 0.30977 48 5XX 0.02708 49 5YY 0.02626 50 5ZZ -0.00136 51 5XY 0.00596 52 5XZ 0.02739 53 5YZ 0.03630 Condensed to atoms (all electrons): 1 2 3 1 C 5.650995 0.566787 0.539884 2 S 0.566787 16.080232 -0.869887 3 S 0.539884 -0.869887 15.795204 Mulliken charges: 1 1 C -0.757666 2 S 0.222867 3 S 0.534799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.757666 2 S 0.222867 3 S 0.534799 Electronic spatial extent (au): = 183.8692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3780 Y= 0.3939 Z= 0.0000 Tot= 0.5459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3083 YY= -30.2085 ZZ= -27.3997 XY= 2.3157 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3361 YY= -1.2363 ZZ= 1.5724 XY= 2.3157 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0932 YYY= 0.8638 ZZZ= 0.0000 XYY= 0.0628 XXY= 0.1940 XXZ= 0.0000 XZZ= -0.4360 YZZ= 0.5284 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.3445 YYYY= -134.4773 ZZZZ= -30.0486 XXXY= 42.6318 XXXZ= 0.0000 YYYX= 42.2588 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.6751 XXZZ= -21.8055 YYZZ= -27.6218 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.4009 N-N= 1.659249359065D+02 E-N=-2.317429998063D+03 KE= 8.405478886504D+02 Symmetry A' KE= 7.625577057656D+02 Symmetry A" KE= 7.799018288480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.810722 120.965698 2 O -88.797179 120.968927 3 O -10.289465 15.760778 4 O -7.972397 18.391837 5 O -7.931613 18.419684 6 O -5.946263 17.349215 7 O -5.910728 17.480594 8 O -5.910720 17.480820 9 O -5.900220 17.391548 10 O -5.877681 17.489374 11 O -5.877674 17.489515 12 O -1.004644 3.632343 13 O -0.827848 4.147196 14 O -0.599916 1.860482 15 O -0.599782 1.860686 16 O -0.426983 2.537889 17 O -0.394100 2.716671 18 O -0.243847 2.164274 19 O -0.243378 2.166414 20 V -0.000947 1.136652 21 V -0.000605 1.134904 22 V 0.094761 0.907302 23 V 0.188924 0.888516 24 V 0.287987 1.951535 25 V 0.320123 1.967855 26 V 0.343171 2.054286 27 V 0.343927 2.053426 28 V 0.368133 2.683952 29 V 0.368409 2.685772 30 V 0.604719 1.796034 31 V 0.606068 1.793919 32 V 0.629089 2.001729 33 V 0.652702 2.174626 34 V 0.652763 2.173647 35 V 0.716554 2.868710 36 V 0.754687 2.299021 37 V 0.754700 2.298712 38 V 0.773661 2.675135 39 V 0.797904 2.493549 40 V 0.798075 2.491338 41 V 1.431402 3.123346 42 V 1.516589 3.992807 43 V 1.516726 3.996879 44 V 1.758222 3.198054 45 V 1.758242 3.198189 46 V 2.032001 5.605181 47 V 2.595790 4.452879 48 V 2.599699 4.444612 49 V 3.148144 8.562705 50 V 3.785088 9.064245 51 V 4.002799 12.771971 52 V 4.147138 12.805377 53 V 8.049387 17.709728 Total kinetic energy from orbitals= 8.405478886504D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CS2 Optimisation Storage needed: 8759 in NPA, 11423 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99885 -9.81193 2 C 1 S Val( 2S) 0.96849 -0.41829 3 C 1 S Ryd( 3S) 0.00098 1.44290 4 C 1 S Ryd( 4S) 0.00004 3.41215 5 C 1 px Val( 2p) 1.42270 -0.54875 6 C 1 px Ryd( 3p) 0.00493 0.93028 7 C 1 py Val( 2p) 1.46473 -0.66178 8 C 1 py Ryd( 3p) 0.00690 1.12050 9 C 1 pz Val( 2p) 1.34092 -0.30710 10 C 1 pz Ryd( 3p) 0.00025 0.54894 11 C 1 dxy Ryd( 3d) 0.00425 3.52128 12 C 1 dxz Ryd( 3d) 0.00194 1.85380 13 C 1 dyz Ryd( 3d) 0.00259 1.98051 14 C 1 dx2y2 Ryd( 3d) 0.00451 2.29838 15 C 1 dz2 Ryd( 3d) 0.00144 2.24845 16 S 2 S Cor( 1S) 2.00000 -86.85155 17 S 2 S Cor( 2S) 1.99937 -9.11070 18 S 2 S Val( 3S) 1.46210 -0.74368 19 S 2 S Ryd( 4S) 0.01901 1.40580 20 S 2 S Ryd( 5S) 0.00042 2.48171 21 S 2 px Cor( 2p) 1.99887 -5.84916 22 S 2 px Val( 3p) 1.31860 -0.17480 23 S 2 px Ryd( 4p) 0.00962 0.54290 24 S 2 py Cor( 2p) 1.99842 -5.84649 25 S 2 py Val( 3p) 1.28272 -0.16134 26 S 2 py Ryd( 4p) 0.00720 0.66824 27 S 2 pz Cor( 2p) 1.99944 -5.85291 28 S 2 pz Val( 3p) 1.35595 -0.19086 29 S 2 pz Ryd( 4p) 0.01322 0.35105 30 S 2 dxy Ryd( 3d) 0.00262 2.66178 31 S 2 dxz Ryd( 3d) 0.00304 0.95514 32 S 2 dyz Ryd( 3d) 0.00501 1.07113 33 S 2 dx2y2 Ryd( 3d) 0.00771 1.34284 34 S 2 dz2 Ryd( 3d) 0.00077 1.45318 35 S 3 S Cor( 1S) 2.00000 -86.77585 36 S 3 S Cor( 2S) 1.99928 -9.02384 37 S 3 S Val( 3S) 1.38978 -0.78095 38 S 3 S Ryd( 4S) 0.01960 1.35314 39 S 3 S Ryd( 5S) 0.00033 2.59404 40 S 3 px Cor( 2p) 1.99803 -5.87395 41 S 3 px Val( 3p) 1.27962 -0.18970 42 S 3 px Ryd( 4p) 0.01259 0.51913 43 S 3 py Cor( 2p) 1.99774 -5.87291 44 S 3 py Val( 3p) 1.29589 -0.19134 45 S 3 py Ryd( 4p) 0.01049 0.58213 46 S 3 pz Cor( 2p) 1.99928 -5.87778 47 S 3 pz Val( 3p) 1.24937 -0.19273 48 S 3 pz Ryd( 4p) 0.01980 0.33317 49 S 3 dxy Ryd( 3d) 0.00181 3.37323 50 S 3 dxz Ryd( 3d) 0.00394 1.01368 51 S 3 dyz Ryd( 3d) 0.00527 1.07905 52 S 3 dx2y2 Ryd( 3d) 0.00902 1.34426 53 S 3 dz2 Ryd( 3d) 0.00055 1.65646 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 2 low occupancy (<1.9990e) core orbitals found on S 2 2 low occupancy (<1.9990e) core orbitals found on S 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.22354 1.99885 5.19685 0.02783 7.22354 S 2 0.51592 9.99610 5.41936 0.06862 15.48408 S 3 0.70762 9.99433 5.21466 0.08339 15.29238 ======================================================================= * Total * 0.00000 21.98929 15.83087 0.17984 38.00000 Natural Population -------------------------------------------------------- Core 21.98929 ( 99.9513% of 22) Valence 15.83087 ( 98.9429% of 16) Natural Minimal Basis 37.82016 ( 99.5267% of 38) Natural Rydberg Basis 0.17984 ( 0.4733% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 4.23)3p( 0.01)3d( 0.01) S 2 [core]3S( 1.46)3p( 3.96)4S( 0.02)3d( 0.02)4p( 0.03) S 3 [core]3S( 1.39)3p( 3.82)4S( 0.02)3d( 0.02)4p( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 36.55806 1.44194 11 4 0 4 2 2 1.09 2(2) 1.90 36.54193 1.45807 11 4 0 4 2 2 0.84 3(3) 1.90 36.55806 1.44194 11 4 0 4 2 2 1.09 4(4) 1.90 36.54193 1.45807 11 4 0 4 2 2 0.84 5(5) 1.90 36.55806 1.44194 11 4 0 4 2 2 1.09 6(6) 1.90 36.54193 1.45807 11 4 0 4 2 2 0.84 7(7) 1.90 36.55806 1.44194 11 4 0 4 2 2 1.09 8(8) 1.90 36.54193 1.45807 11 4 0 4 2 2 0.84 9(9) 1.90 36.55806 1.44194 11 4 0 4 2 2 1.09 10(1) 1.80 36.55806 1.44194 11 4 0 4 2 2 1.09 11(2) 1.80 36.54193 1.45807 11 4 0 4 2 2 0.84 12(3) 1.80 36.55806 1.44194 11 4 0 4 2 2 1.09 13(4) 1.80 36.54193 1.45807 11 4 0 4 2 2 0.84 14(5) 1.80 36.55806 1.44194 11 4 0 4 2 2 1.09 15(6) 1.80 36.54193 1.45807 11 4 0 4 2 2 0.84 16(7) 1.80 36.55806 1.44194 11 4 0 4 2 2 1.09 17(8) 1.80 36.54193 1.45807 11 4 0 4 2 2 0.84 18(9) 1.80 36.55806 1.44194 11 4 0 4 2 2 1.09 19(1) 1.70 36.55806 1.44194 11 4 0 4 2 2 1.09 20(2) 1.70 36.54193 1.45807 11 4 0 4 2 2 0.84 21(3) 1.70 36.55806 1.44194 11 4 0 4 2 2 1.09 22(4) 1.70 36.54193 1.45807 11 4 0 4 2 2 0.84 23(5) 1.70 36.55806 1.44194 11 4 0 4 2 2 1.09 24(6) 1.70 36.54193 1.45807 11 4 0 4 2 2 0.84 25(7) 1.70 36.55806 1.44194 11 4 0 4 2 2 1.09 26(8) 1.70 36.54193 1.45807 11 4 0 4 2 2 0.84 27(9) 1.70 36.55806 1.44194 11 4 0 4 2 2 1.09 28(1) 1.60 36.55806 1.44194 11 4 0 4 2 2 1.09 29(2) 1.60 36.54193 1.45807 11 4 0 4 2 2 0.84 30(3) 1.60 36.55806 1.44194 11 4 0 4 2 2 1.09 31(4) 1.60 36.54193 1.45807 11 4 0 4 2 2 0.84 32(5) 1.60 36.55806 1.44194 11 4 0 4 2 2 1.09 33(6) 1.60 36.54193 1.45807 11 4 0 4 2 2 0.84 34(7) 1.60 36.55806 1.44194 11 4 0 4 2 2 1.09 35(8) 1.60 36.54193 1.45807 11 4 0 4 2 2 0.84 36(9) 1.60 36.55806 1.44194 11 4 0 4 2 2 1.09 37(1) 1.50 35.86040 2.13960 11 3 0 5 2 3 1.67 38(2) 1.50 35.62083 2.37917 11 3 0 5 2 3 1.84 39(3) 1.50 35.86040 2.13960 11 3 0 5 2 3 1.67 40(1) 1.90 36.55806 1.44194 11 4 0 4 2 2 1.09 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 2 low occupancy (<1.9990e) core orbitals found on S 2 2 low occupancy (<1.9990e) core orbitals found on S 3 -------------------------------------------------------- Core 21.98924 ( 99.951% of 22) Valence Lewis 14.56883 ( 91.055% of 16) ================== ============================ Total Lewis 36.55806 ( 96.205% of 38) ----------------------------------------------------- Valence non-Lewis 1.31549 ( 3.462% of 38) Rydberg non-Lewis 0.12645 ( 0.333% of 38) ================== ============================ Total non-Lewis 1.44194 ( 3.795% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95191) BD ( 1) C 1 - S 2 ( 63.72%) 0.7983* C 1 s( 47.48%)p 1.10( 52.30%)d 0.00( 0.22%) 0.0001 -0.6890 0.0027 -0.0035 -0.4664 -0.0045 0.5526 0.0008 0.0000 0.0000 0.0397 0.0000 0.0000 0.0104 0.0236 ( 36.28%) 0.6023* S 2 s( 43.63%)p 1.29( 56.09%)d 0.01( 0.29%) 0.0000 -0.0001 -0.6431 0.1507 0.0053 0.0000 0.4132 -0.0257 0.0000 -0.6226 0.0436 0.0000 0.0000 0.0000 0.0426 0.0000 0.0000 0.0184 0.0265 2. (1.95318) BD ( 1) C 1 - S 3 ( 63.30%) 0.7956* C 1 s( 51.94%)p 0.92( 47.79%)d 0.01( 0.27%) -0.0001 0.7207 0.0046 -0.0031 -0.4132 -0.0049 0.5541 0.0098 0.0000 0.0000 -0.0443 0.0000 0.0000 -0.0068 -0.0256 ( 36.70%) 0.6058* S 3 s( 49.52%)p 1.02( 50.30%)d 0.00( 0.18%) 0.0000 0.0001 0.6887 -0.1441 -0.0065 0.0000 0.5001 -0.0236 0.0000 -0.5020 0.0164 0.0000 0.0000 0.0000 -0.0372 0.0000 0.0000 0.0016 -0.0212 3. (1.98396) BD ( 2) C 1 - S 3 ( 53.40%) 0.7307* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0117 0.0000 -0.0328 0.0292 0.0000 0.0000 ( 46.60%) 0.6827* S 3 s( 0.00%)p 1.00( 99.03%)d 0.01( 0.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.9927 -0.0699 0.0000 0.0646 -0.0742 0.0000 0.0000 4. (1.98370) BD ( 3) C 1 - S 3 ( 53.41%) 0.7308* C 1 s( 0.09%)p99.99( 99.71%)d 2.08( 0.19%) 0.0000 0.0302 0.0038 -0.0003 -0.7812 0.0119 -0.6219 0.0040 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0435 -0.0050 ( 46.59%) 0.6826* S 3 s( 0.11%)p99.99( 98.93%)d 8.67( 0.96%) 0.0000 0.0000 0.0326 -0.0067 -0.0008 -0.0004 -0.7248 0.0525 -0.0004 -0.6776 0.0454 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0973 -0.0011 5. (1.99885) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99937) CR ( 2) S 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99887) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99843) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99944) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) S 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99928) CR ( 2) S 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99802) CR ( 3) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99773) CR ( 4) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99926) CR ( 5) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.98866) LP ( 1) S 2 s( 58.19%)p 0.72( 41.76%)d 0.00( 0.05%) 0.0000 -0.0006 0.7616 0.0436 -0.0009 0.0002 0.3937 -0.0030 -0.0002 -0.5124 0.0050 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.0055 0.0112 17. (1.36103) LP ( 2) S 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0147 0.0000 -0.0358 0.0474 0.0000 0.0000 18. (1.35984) LP ( 3) S 2 s( 0.12%)p99.99( 99.53%)d 2.94( 0.35%) 0.0000 0.0000 0.0334 -0.0081 -0.0009 0.0000 -0.8141 -0.0113 0.0000 -0.5766 -0.0101 0.0000 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0562 -0.0010 19. (1.98655) LP ( 1) S 3 s( 52.20%)p 0.91( 47.76%)d 0.00( 0.04%) 0.0000 -0.0007 0.7208 0.0493 -0.0003 -0.0002 -0.4546 -0.0033 0.0003 0.5205 0.0046 0.0000 0.0000 0.0000 0.0176 0.0000 0.0000 0.0020 0.0102 20. (0.01150) RY*( 1) C 1 s( 0.09%)p99.99( 97.29%)d30.81( 2.62%) 0.0000 -0.0021 0.0183 0.0226 -0.0032 -0.6454 -0.0143 0.7458 0.0000 0.0000 0.0652 0.0000 0.0000 -0.1469 0.0192 21. (0.00544) RY*( 2) C 1 s( 0.00%)p 1.00( 2.84%)d34.25( 97.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0447 -0.1624 0.0000 -0.6196 0.7666 0.0000 0.0000 22. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 5.32%)d17.79( 94.67%) 0.0000 -0.0021 0.0002 0.0060 0.0367 0.0239 0.0234 0.2253 0.0000 0.0000 -0.1880 0.0000 0.0000 0.9546 0.0095 23. (0.00144) RY*( 4) C 1 s( 60.04%)p 0.03( 2.00%)d 0.63( 37.96%) 0.0000 0.0426 0.7729 0.0350 0.0055 -0.0795 0.0010 -0.1167 0.0000 0.0000 0.5161 0.0000 0.0000 0.1275 0.3115 24. (0.00014) RY*( 5) C 1 s( 40.10%)p 0.00( 0.18%)d 1.49( 59.72%) 0.0000 -0.0554 0.6286 -0.0525 0.0026 0.0153 -0.0041 0.0398 0.0000 0.0000 -0.6560 0.0000 0.0000 -0.1351 -0.3854 25. (0.00007) RY*( 6) C 1 s( 0.00%)p 1.00( 97.12%)d 0.03( 2.88%) 26. (0.00007) RY*( 7) C 1 s( 0.80%)p99.99( 94.98%)d 5.28( 4.22%) 27. (0.00000) RY*( 8) C 1 s( 99.46%)p 0.00( 0.18%)d 0.00( 0.36%) 28. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 29. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 30. (0.01627) RY*( 1) S 2 s( 0.02%)p99.99( 79.93%)d99.99( 20.05%) 0.0000 0.0000 0.0052 0.0134 0.0016 0.0000 0.0053 0.7148 0.0000 0.0148 0.5367 0.0000 0.0000 0.0000 -0.1048 0.0000 0.0000 0.4353 -0.0083 31. (0.01616) RY*( 2) S 2 s( 0.00%)p 1.00( 79.99%)d 0.25( 20.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.8943 0.0000 0.2824 -0.3468 0.0000 0.0000 32. (0.00190) RY*( 3) S 2 s( 65.96%)p 0.51( 33.81%)d 0.00( 0.22%) 0.0000 0.0000 0.0311 0.6805 0.4423 0.0000 -0.0482 0.3333 0.0000 0.0618 -0.4700 0.0000 0.0000 0.0000 0.0365 0.0000 0.0000 0.0170 0.0250 33. (0.00061) RY*( 4) S 2 s( 56.43%)p 0.71( 39.99%)d 0.06( 3.58%) 0.0000 0.0000 0.0650 0.6859 -0.2994 0.0000 -0.0824 -0.3756 0.0000 0.1074 0.4905 0.0000 0.0000 0.0000 0.1620 0.0000 0.0000 0.0292 0.0931 34. (0.00005) RY*( 5) S 2 s( 65.71%)p 0.31( 20.07%)d 0.22( 14.21%) 35. (0.00001) RY*( 6) S 2 s( 7.45%)p 0.92( 6.87%)d11.50( 85.68%) 36. (0.00001) RY*( 7) S 2 s( 0.00%)p 1.00( 9.23%)d 9.83( 90.77%) 37. (0.00001) RY*( 8) S 2 s( 0.00%)p 1.00( 11.12%)d 7.99( 88.88%) 38. (0.00002) RY*( 9) S 2 s( 0.41%)p48.87( 19.85%)d99.99( 79.75%) 39. (0.00000) RY*(10) S 2 s( 2.08%)p 1.01( 2.10%)d46.01( 95.82%) 40. (0.03219) RY*( 1) S 3 s( 0.01%)p 1.00( 84.03%)d 0.19( 15.96%) 0.0000 0.0000 0.0029 0.0083 0.0025 0.0000 0.0810 0.6807 0.0000 0.0645 0.6052 0.0000 0.0000 0.0000 0.0624 0.0000 0.0000 -0.3945 -0.0093 41. (0.03207) RY*( 2) S 3 s( 0.00%)p 1.00( 84.09%)d 0.19( 15.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1036 0.9111 0.0000 -0.2529 0.3085 0.0000 0.0000 42. (0.00236) RY*( 3) S 3 s( 21.76%)p 3.59( 78.08%)d 0.01( 0.16%) 0.0000 0.0000 0.0006 0.2900 0.3654 0.0000 0.0182 -0.5942 0.0000 -0.0232 0.6534 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 -0.0096 0.0202 43. (0.00077) RY*( 4) S 3 s( 87.23%)p 0.10( 8.43%)d 0.05( 4.35%) 0.0000 0.0000 0.0687 0.9193 -0.1498 0.0000 0.0928 0.1635 0.0000 -0.1067 -0.1937 0.0000 0.0000 0.0000 0.1783 0.0000 0.0000 0.0311 0.1036 44. (0.00006) RY*( 5) S 3 s( 56.61%)p 0.16( 9.18%)d 0.60( 34.21%) 45. (0.00002) RY*( 6) S 3 s( 32.47%)p 0.20( 6.40%)d 1.88( 61.13%) 46. (0.00001) RY*( 7) S 3 s( 0.00%)p 1.00( 7.52%)d12.30( 92.48%) 47. (0.00001) RY*( 8) S 3 s( 0.00%)p 1.00( 9.36%)d 9.68( 90.64%) 48. (0.00002) RY*( 9) S 3 s( 0.09%)p99.99( 16.87%)d99.99( 83.04%) 49. (0.00000) RY*(10) S 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 50. (0.05543) BD*( 1) C 1 - S 2 ( 36.28%) 0.6023* C 1 s( 47.48%)p 1.10( 52.30%)d 0.00( 0.22%) -0.0001 0.6890 -0.0027 0.0035 0.4664 0.0045 -0.5526 -0.0008 0.0000 0.0000 -0.0397 0.0000 0.0000 -0.0104 -0.0236 ( 63.72%) -0.7983* S 2 s( 43.63%)p 1.29( 56.09%)d 0.01( 0.29%) 0.0000 0.0001 0.6431 -0.1507 -0.0053 0.0000 -0.4132 0.0257 0.0000 0.6226 -0.0436 0.0000 0.0000 0.0000 -0.0426 0.0000 0.0000 -0.0184 -0.0265 51. (0.05576) BD*( 1) C 1 - S 3 ( 36.70%) 0.6058* C 1 s( 51.94%)p 0.92( 47.79%)d 0.01( 0.27%) 0.0001 -0.7207 -0.0046 0.0031 0.4132 0.0049 -0.5541 -0.0098 0.0000 0.0000 0.0443 0.0000 0.0000 0.0068 0.0256 ( 63.30%) -0.7956* S 3 s( 49.52%)p 1.02( 50.30%)d 0.00( 0.18%) 0.0000 -0.0001 -0.6887 0.1441 0.0065 0.0000 -0.5001 0.0236 0.0000 0.5020 -0.0164 0.0000 0.0000 0.0000 0.0372 0.0000 0.0000 -0.0016 0.0212 52. (0.60254) BD*( 2) C 1 - S 3 ( 46.60%) 0.6827* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9990 0.0117 0.0000 0.0328 -0.0292 0.0000 0.0000 ( 53.40%) -0.7307* S 3 s( 0.00%)p 1.00( 99.03%)d 0.01( 0.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.9927 0.0699 0.0000 -0.0646 0.0742 0.0000 0.0000 53. (0.60176) BD*( 3) C 1 - S 3 ( 46.59%) 0.6826* C 1 s( 0.09%)p99.99( 99.71%)d 2.08( 0.19%) 0.0000 -0.0302 -0.0038 0.0003 0.7812 -0.0119 0.6219 -0.0040 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0435 0.0050 ( 53.41%) -0.7308* S 3 s( 0.11%)p99.99( 98.93%)d 8.67( 0.96%) 0.0000 0.0000 -0.0326 0.0067 0.0008 0.0004 0.7248 -0.0525 0.0004 0.6776 -0.0454 0.0000 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0973 0.0011 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - S 2 90.0 307.4 90.0 310.4 3.0 90.0 123.8 3.6 2. BD ( 1) C 1 - S 3 90.0 131.4 90.0 126.6 4.8 90.0 314.5 3.1 3. BD ( 2) C 1 - S 3 90.0 131.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 3) C 1 - S 3 90.0 131.4 90.0 218.8 87.4 90.0 223.2 88.1 16. LP ( 1) S 2 -- -- 90.0 307.6 -- -- -- -- 17. LP ( 2) S 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) S 2 -- -- 90.0 215.4 -- -- -- -- 19. LP ( 1) S 3 -- -- 90.0 131.1 -- -- -- -- 52. BD*( 2) C 1 - S 3 90.0 131.4 0.0 0.0 90.0 0.0 0.0 90.0 53. BD*( 3) C 1 - S 3 90.0 131.4 90.0 218.8 87.4 90.0 223.2 88.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - S 2 / 20. RY*( 1) C 1 3.78 2.98 0.096 1. BD ( 1) C 1 - S 2 / 23. RY*( 4) C 1 0.85 3.82 0.051 1. BD ( 1) C 1 - S 2 / 24. RY*( 5) C 1 0.51 4.58 0.044 1. BD ( 1) C 1 - S 2 / 32. RY*( 3) S 2 0.76 2.82 0.042 1. BD ( 1) C 1 - S 2 / 34. RY*( 5) S 2 0.52 3.58 0.039 1. BD ( 1) C 1 - S 2 / 35. RY*( 6) S 2 0.57 4.19 0.044 1. BD ( 1) C 1 - S 2 / 42. RY*( 3) S 3 5.93 2.16 0.102 1. BD ( 1) C 1 - S 2 / 43. RY*( 4) S 3 1.00 2.80 0.048 1. BD ( 1) C 1 - S 2 / 44. RY*( 5) S 3 5.08 4.36 0.134 1. BD ( 1) C 1 - S 2 / 45. RY*( 6) S 3 3.84 5.41 0.130 1. BD ( 1) C 1 - S 2 / 51. BD*( 1) C 1 - S 3 102.28 2.46 0.449 2. BD ( 1) C 1 - S 3 / 20. RY*( 1) C 1 3.88 3.21 0.101 2. BD ( 1) C 1 - S 3 / 23. RY*( 4) C 1 0.81 4.06 0.052 2. BD ( 1) C 1 - S 3 / 32. RY*( 3) S 2 3.20 3.06 0.089 2. BD ( 1) C 1 - S 3 / 33. RY*( 4) S 2 1.06 2.95 0.051 2. BD ( 1) C 1 - S 3 / 34. RY*( 5) S 2 1.52 3.82 0.069 2. BD ( 1) C 1 - S 3 / 35. RY*( 6) S 2 3.17 4.42 0.107 2. BD ( 1) C 1 - S 3 / 39. RY*( 10) S 2 1.24 3.01 0.055 2. BD ( 1) C 1 - S 3 / 45. RY*( 6) S 3 0.56 5.64 0.051 2. BD ( 1) C 1 - S 3 / 50. BD*( 1) C 1 - S 2 98.45 2.59 0.452 3. BD ( 2) C 1 - S 3 / 17. LP ( 2) S 2 19.17 0.37 0.132 3. BD ( 2) C 1 - S 3 / 31. RY*( 2) S 2 10.22 1.06 0.093 3. BD ( 2) C 1 - S 3 / 41. RY*( 2) S 3 0.52 1.01 0.021 3. BD ( 2) C 1 - S 3 / 52. BD*( 2) C 1 - S 3 3.97 0.66 0.054 4. BD ( 3) C 1 - S 3 / 18. LP ( 3) S 2 19.56 0.38 0.134 4. BD ( 3) C 1 - S 3 / 30. RY*( 1) S 2 10.28 1.07 0.093 4. BD ( 3) C 1 - S 3 / 38. RY*( 9) S 2 0.61 1.72 0.029 4. BD ( 3) C 1 - S 3 / 40. RY*( 1) S 3 0.54 1.02 0.021 4. BD ( 3) C 1 - S 3 / 53. BD*( 3) C 1 - S 3 4.05 0.66 0.055 5. CR ( 1) C 1 / 32. RY*( 3) S 2 1.26 11.17 0.106 5. CR ( 1) C 1 / 33. RY*( 4) S 2 1.94 11.06 0.131 5. CR ( 1) C 1 / 42. RY*( 3) S 3 0.57 10.51 0.069 5. CR ( 1) C 1 / 43. RY*( 4) S 3 3.13 11.15 0.167 5. CR ( 1) C 1 / 50. BD*( 1) C 1 - S 2 1.96 10.70 0.131 5. CR ( 1) C 1 / 51. BD*( 1) C 1 - S 3 7.07 10.80 0.250 6. CR ( 1) S 2 / 20. RY*( 1) C 1 0.70 88.36 0.223 6. CR ( 1) S 2 / 51. BD*( 1) C 1 - S 3 3.85 87.84 0.526 7. CR ( 2) S 2 / 20. RY*( 1) C 1 3.80 10.62 0.180 7. CR ( 2) S 2 / 23. RY*( 4) C 1 1.38 11.47 0.112 7. CR ( 2) S 2 / 51. BD*( 1) C 1 - S 3 24.86 10.11 0.454 8. CR ( 3) S 2 / 18. LP ( 3) S 2 4.87 5.67 0.262 8. CR ( 3) S 2 / 50. BD*( 1) C 1 - S 2 3.25 6.74 0.134 8. CR ( 3) S 2 / 51. BD*( 1) C 1 - S 3 0.56 6.84 0.056 8. CR ( 3) S 2 / 53. BD*( 3) C 1 - S 3 1.54 5.95 0.102 9. CR ( 4) S 2 / 18. LP ( 3) S 2 2.70 5.66 0.195 9. CR ( 4) S 2 / 50. BD*( 1) C 1 - S 2 4.64 6.74 0.160 9. CR ( 4) S 2 / 51. BD*( 1) C 1 - S 3 0.95 6.84 0.073 9. CR ( 4) S 2 / 53. BD*( 3) C 1 - S 3 0.64 5.95 0.066 10. CR ( 5) S 2 / 17. LP ( 2) S 2 7.56 5.67 0.327 10. CR ( 5) S 2 / 52. BD*( 2) C 1 - S 3 2.17 5.95 0.121 11. CR ( 1) S 3 / 20. RY*( 1) C 1 0.96 88.29 0.261 11. CR ( 1) S 3 / 50. BD*( 1) C 1 - S 2 5.19 87.67 0.611 12. CR ( 2) S 3 / 20. RY*( 1) C 1 5.14 10.54 0.208 12. CR ( 2) S 3 / 23. RY*( 4) C 1 1.36 11.38 0.111 12. CR ( 2) S 3 / 50. BD*( 1) C 1 - S 2 33.36 9.92 0.521 13. CR ( 3) S 3 / 50. BD*( 1) C 1 - S 2 1.04 6.76 0.076 13. CR ( 3) S 3 / 51. BD*( 1) C 1 - S 3 5.73 6.87 0.180 13. CR ( 3) S 3 / 53. BD*( 3) C 1 - S 3 1.70 5.98 0.108 14. CR ( 4) S 3 / 50. BD*( 1) C 1 - S 2 1.21 6.76 0.082 14. CR ( 4) S 3 / 51. BD*( 1) C 1 - S 3 8.00 6.87 0.212 14. CR ( 4) S 3 / 53. BD*( 3) C 1 - S 3 0.73 5.97 0.070 15. CR ( 5) S 3 / 52. BD*( 2) C 1 - S 3 2.37 5.98 0.127 16. LP ( 1) S 2 / 20. RY*( 1) C 1 11.24 2.29 0.143 16. LP ( 1) S 2 / 23. RY*( 4) C 1 2.47 3.14 0.079 16. LP ( 1) S 2 / 24. RY*( 5) C 1 0.57 3.89 0.042 16. LP ( 1) S 2 / 32. RY*( 3) S 2 0.53 2.14 0.030 16. LP ( 1) S 2 / 33. RY*( 4) S 2 1.33 2.03 0.047 16. LP ( 1) S 2 / 44. RY*( 5) S 3 1.89 3.67 0.075 16. LP ( 1) S 2 / 45. RY*( 6) S 3 1.60 4.72 0.078 16. LP ( 1) S 2 / 51. BD*( 1) C 1 - S 3 25.99 1.78 0.194 17. LP ( 2) S 2 / 21. RY*( 2) C 1 4.18 2.39 0.108 17. LP ( 2) S 2 / 25. RY*( 6) C 1 0.93 0.78 0.029 17. LP ( 2) S 2 / 31. RY*( 2) S 2 17.17 0.69 0.117 17. LP ( 2) S 2 / 36. RY*( 7) S 2 2.38 1.09 0.055 17. LP ( 2) S 2 / 37. RY*( 8) S 2 3.48 1.14 0.068 17. LP ( 2) S 2 / 41. RY*( 2) S 3 4.38 0.64 0.056 17. LP ( 2) S 2 / 46. RY*( 7) S 3 1.14 1.14 0.039 17. LP ( 2) S 2 / 47. RY*( 8) S 3 1.07 1.15 0.038 17. LP ( 2) S 2 / 52. BD*( 2) C 1 - S 3 236.99 0.28 0.233 18. LP ( 3) S 2 / 22. RY*( 3) C 1 4.07 2.37 0.106 18. LP ( 3) S 2 / 26. RY*( 7) C 1 0.76 0.83 0.027 18. LP ( 3) S 2 / 30. RY*( 1) S 2 16.88 0.69 0.116 18. LP ( 3) S 2 / 33. RY*( 4) S 2 0.56 1.43 0.031 18. LP ( 3) S 2 / 38. RY*( 9) S 2 4.15 1.34 0.081 18. LP ( 3) S 2 / 40. RY*( 1) S 3 4.34 0.64 0.056 18. LP ( 3) S 2 / 48. RY*( 9) S 3 1.95 1.35 0.055 18. LP ( 3) S 2 / 50. BD*( 1) C 1 - S 2 1.00 1.07 0.035 18. LP ( 3) S 2 / 53. BD*( 3) C 1 - S 3 235.98 0.28 0.233 19. LP ( 1) S 3 / 20. RY*( 1) C 1 12.86 2.34 0.155 19. LP ( 1) S 3 / 23. RY*( 4) C 1 2.62 3.18 0.082 19. LP ( 1) S 3 / 34. RY*( 5) S 2 0.98 2.94 0.048 19. LP ( 1) S 3 / 35. RY*( 6) S 2 1.28 3.55 0.060 19. LP ( 1) S 3 / 39. RY*( 10) S 2 0.56 2.14 0.031 19. LP ( 1) S 3 / 43. RY*( 4) S 3 1.53 2.16 0.052 19. LP ( 1) S 3 / 50. BD*( 1) C 1 - S 2 31.64 1.72 0.210 52. BD*( 2) C 1 - S 3 / 21. RY*( 2) C 1 3.41 2.10 0.137 52. BD*( 2) C 1 - S 3 / 25. RY*( 6) C 1 0.73 0.49 0.031 52. BD*( 2) C 1 - S 3 / 31. RY*( 2) S 2 33.77 0.40 0.187 52. BD*( 2) C 1 - S 3 / 36. RY*( 7) S 2 2.49 0.81 0.073 52. BD*( 2) C 1 - S 3 / 37. RY*( 8) S 2 3.40 0.86 0.088 52. BD*( 2) C 1 - S 3 / 41. RY*( 2) S 3 91.54 0.35 0.285 52. BD*( 2) C 1 - S 3 / 46. RY*( 7) S 3 8.97 0.86 0.143 52. BD*( 2) C 1 - S 3 / 47. RY*( 8) S 3 9.08 0.87 0.144 53. BD*( 3) C 1 - S 3 / 22. RY*( 3) C 1 3.28 2.09 0.134 53. BD*( 3) C 1 - S 3 / 26. RY*( 7) C 1 0.57 0.55 0.029 53. BD*( 3) C 1 - S 3 / 30. RY*( 1) S 2 33.64 0.40 0.187 53. BD*( 3) C 1 - S 3 / 38. RY*( 9) S 2 4.11 1.06 0.107 53. BD*( 3) C 1 - S 3 / 40. RY*( 1) S 3 91.00 0.35 0.285 53. BD*( 3) C 1 - S 3 / 48. RY*( 9) S 3 14.88 1.06 0.205 53. BD*( 3) C 1 - S 3 / 51. BD*( 1) C 1 - S 3 0.62 0.89 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CS2) 1. BD ( 1) C 1 - S 2 1.95191 -1.46632 51(g),42(v),44(v),45(v) 20(g),18(g),43(v),23(g) 32(g),35(g),34(g),24(g) 2. BD ( 1) C 1 - S 3 1.95318 -1.70336 50(g),20(g),32(v),35(v) 34(v),39(v),33(v),23(g) 45(g) 3. BD ( 2) C 1 - S 3 1.98396 -0.55661 17(v),31(v),52(g),41(g) 4. BD ( 3) C 1 - S 3 1.98370 -0.55980 18(v),30(v),53(g),38(v) 40(g) 5. CR ( 1) C 1 1.99885 -9.81222 51(g),43(v),50(g),33(v) 32(v),42(v) 6. CR ( 1) S 2 2.00000 -86.85157 51(v),20(v) 7. CR ( 2) S 2 1.99937 -9.11238 51(v),20(v),23(v) 8. CR ( 3) S 2 1.99887 -5.84909 18(g),50(g),53(v),51(v) 9. CR ( 4) S 2 1.99843 -5.84638 18(g),50(g),51(v),53(v) 10. CR ( 5) S 2 1.99944 -5.85291 17(g),52(v) 11. CR ( 1) S 3 2.00000 -86.77586 50(v),20(v) 12. CR ( 2) S 3 1.99928 -9.02596 50(v),20(v),23(v) 13. CR ( 3) S 3 1.99802 -5.87364 51(g),53(g),50(v) 14. CR ( 4) S 3 1.99773 -5.87258 51(g),50(v),53(g) 15. CR ( 5) S 3 1.99926 -5.87739 52(g) 16. LP ( 1) S 2 1.98866 -0.78250 51(v),20(v),23(v),44(r) 45(r),33(g),24(v),18(g) 32(g) 17. LP ( 2) S 2 1.36103 -0.18240 52(v),31(g),41(r),21(v) 37(g),36(g),46(r),47(r) 25(v) 18. LP ( 3) S 2 1.35984 -0.18231 53(v),30(g),40(r),38(g) 22(v),48(r),50(g),26(v) 33(g) 19. LP ( 1) S 3 1.98655 -0.82594 50(v),20(v),23(v),43(g) 35(r),34(r),39(r) 20. RY*( 1) C 1 0.01150 1.51046 21. RY*( 2) C 1 0.00544 2.20334 22. RY*( 3) C 1 0.00525 2.18980 23. RY*( 4) C 1 0.00144 2.35836 24. RY*( 5) C 1 0.00014 3.11241 25. RY*( 6) C 1 0.00007 0.59543 26. RY*( 7) C 1 0.00007 0.65045 27. RY*( 8) C 1 0.00000 3.54157 28. RY*( 9) C 1 0.00000 1.58179 29. RY*( 10) C 1 0.00000 1.58190 30. RY*( 1) S 2 0.01627 0.50552 31. RY*( 2) S 2 0.01616 0.50431 32. RY*( 3) S 2 0.00190 1.35653 33. RY*( 4) S 2 0.00061 1.24802 34. RY*( 5) S 2 0.00005 2.11738 35. RY*( 6) S 2 0.00001 2.71923 36. RY*( 7) S 2 0.00001 0.90694 37. RY*( 8) S 2 0.00001 0.95761 38. RY*( 9) S 2 0.00002 1.15761 39. RY*( 10) S 2 0.00000 1.31043 40. RY*( 1) S 3 0.03219 0.45544 41. RY*( 2) S 3 0.03207 0.45421 42. RY*( 3) S 3 0.00236 0.69437 43. RY*( 4) S 3 0.00077 1.33566 44. RY*( 5) S 3 0.00006 2.88978 45. RY*( 6) S 3 0.00002 3.94029 46. RY*( 7) S 3 0.00001 0.96170 47. RY*( 8) S 3 0.00001 0.96837 48. RY*( 9) S 3 0.00002 1.16319 49. RY*( 10) S 3 0.00000 0.78285 50. BD*( 1) C 1 - S 2 0.05543 0.89035 51. BD*( 1) C 1 - S 3 0.05576 0.99269 52. BD*( 2) C 1 - S 3 0.60254 0.10070 41(g),17(v),31(v),47(g) 46(g),37(v),21(g),36(v) 25(g) 53. BD*( 3) C 1 - S 3 0.60176 0.10141 40(g),18(v),30(v),48(g) 38(v),22(g),26(g),51(g) ------------------------------- Total Lewis 36.55806 ( 96.2054%) Valence non-Lewis 1.31549 ( 3.4618%) Rydberg non-Lewis 0.12645 ( 0.3328%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.167381553 0.000000000 1.139597568 2 16 0.059735775 0.000000000 2.256373872 3 16 0.107645778 0.000000000 -3.395971440 ------------------------------------------------------------------- Cartesian Forces: Max 3.395971440 RMS 1.412865498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.588013818 RMS 0.430331238 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 14.65681 R2 0.00000 17.34000 A1 0.00000 0.00000 0.11235 A2 0.00000 0.00000 0.00000 0.11235 ITU= 0 Eigenvalues --- 0.11235 0.21936 15.99942 RFO step: Lambda=-2.31828031D-01 EMin= 1.12354547D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.07942763 RMS(Int)= 0.05091785 Iteration 2 RMS(Cart)= 0.04249235 RMS(Int)= 0.00178276 Iteration 3 RMS(Cart)= 0.00172895 RMS(Int)= 0.00000022 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01291 -0.55301 0.00000 0.00274 0.00274 2.01565 R2 1.84934 0.58801 0.00000 0.03213 0.03213 1.88147 A1 3.21106 0.29860 0.00000 0.29826 0.29826 3.50933 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.588014 0.000450 NO RMS Force 0.430331 0.000300 NO Maximum Displacement 0.192499 0.001800 NO RMS Displacement 0.118456 0.001200 NO Predicted change in Energy=-9.243640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131690 0.000000 -0.031956 2 16 0 0.054227 0.000000 1.018351 3 16 0 0.058823 0.000000 -1.009191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.066635 0.000000 3 S 0.995632 2.027547 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.161455 0.000000 2 16 0 0.995631 -0.221204 0.000000 3 16 0 -0.995631 0.160659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1411.0113732 7.6885966 7.6469285 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 165.4656869730 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 2.92D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940290 0.000000 0.000000 -0.340373 Ang= -39.80 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -832.765752659 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.9911 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.826926904 0.000000000 0.875883080 2 16 0.311210026 0.000000000 2.230299887 3 16 0.515716877 0.000000000 -3.106182967 ------------------------------------------------------------------- Cartesian Forces: Max 3.106182967 RMS 1.351394550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.262361328 RMS 0.760082490 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.25D-02 DEPred=-9.24D-02 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.93D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 13.78614 R2 -1.22263 6.03496 A1 -1.64265 -1.49956 -3.05467 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.94972 0.11235 11.27081 RFO step: Lambda=-3.53649119D+00 EMin=-2.94971669D+00 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.11682820 RMS(Int)= 0.13623899 Iteration 2 RMS(Cart)= 0.09367858 RMS(Int)= 0.03692821 Iteration 3 RMS(Cart)= 0.03814026 RMS(Int)= 0.00099063 Iteration 4 RMS(Cart)= 0.00087206 RMS(Int)= 0.00000011 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.29D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01565 -0.06151 0.00000 0.09323 0.09323 2.10887 R2 1.88147 0.84473 0.00000 0.19038 0.19038 2.07185 A1 3.50933 1.26236 0.00000 0.45785 0.45785 3.96717 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 1.262361 0.000450 NO RMS Force 0.760082 0.000300 NO Maximum Displacement 0.321810 0.001800 NO RMS Displacement 0.197943 0.001200 NO Predicted change in Energy=-1.106464D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301984 0.000000 -0.016320 2 16 0 0.136222 0.000000 1.010014 3 16 0 0.147123 0.000000 -1.016490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.115968 0.000000 3 S 1.096375 2.026533 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.373768 0.000000 2 16 0 1.012972 -0.094496 0.000000 3 16 0 -1.012972 -0.045667 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 254.0493908 7.6977010 7.4713199 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 158.7051841509 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 5.32D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996671 0.000000 0.000000 -0.081532 Ang= -9.35 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -833.303400287 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.9941 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -1.159361714 0.000000000 0.150110742 2 16 0.529641575 0.000000000 1.727050435 3 16 0.629720139 0.000000000 -1.877161177 ------------------------------------------------------------------- Cartesian Forces: Max 1.877161177 RMS 0.974688427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.143293145 RMS 0.852712814 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.38D-01 DEPred=-1.11D+00 R= 4.86D-01 Trust test= 4.86D-01 RLast= 5.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 -0.50132 R2 -3.34104 5.84343 A1 -0.39195 -2.04468 1.19007 A2 0.00000 0.00000 0.00000 0.11235 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.85369 0.11235 6.33186 RFO step: Lambda=-2.81955856D+00 EMin=-1.85368716D+00 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.13051568 RMS(Int)= 0.09347249 Iteration 2 RMS(Cart)= 0.08192915 RMS(Int)= 0.00517483 Iteration 3 RMS(Cart)= 0.00572095 RMS(Int)= 0.00000693 Iteration 4 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10887 0.80074 0.00000 0.31313 0.31313 2.42201 R2 2.07185 0.97989 0.00000 0.20931 0.20931 2.28116 A1 3.96717 1.14329 0.00000 0.33570 0.33570 4.30287 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 1.143293 0.000450 NO RMS Force 0.852713 0.000300 NO Maximum Displacement 0.300082 0.001800 NO RMS Displacement 0.189098 0.001200 NO Predicted change in Energy=-1.073010D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460781 0.000000 -0.037657 2 16 0 0.220269 0.000000 1.048091 3 16 0 0.221873 0.000000 -1.033230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.281670 0.000000 3 S 1.207138 2.081322 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.575445 0.000000 2 16 0 1.038446 -0.175760 0.000000 3 16 0 -1.038446 -0.040032 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 107.6069838 7.2956342 6.8324047 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 146.8085814384 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 8.76D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.000000 0.000000 0.019686 Ang= 2.26 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -833.849190552 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.681371576 0.000000000 0.263920875 2 16 0.238731364 0.000000000 0.818920340 3 16 0.442640212 0.000000000 -1.082841215 ------------------------------------------------------------------- Cartesian Forces: Max 1.082841215 RMS 0.540577890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.764737746 RMS 0.492964614 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.46D-01 DEPred=-1.07D+00 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 5.09D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.94049 R2 -2.05959 6.51712 A1 0.58164 -1.50142 2.45636 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11235 1.34103 6.67659 RFO step: Lambda=-2.71627610D-02 EMin= 1.12354547D-01 Quartic linear search produced a step of 1.07495. Iteration 1 RMS(Cart)= 0.12624411 RMS(Int)= 0.13297418 Iteration 2 RMS(Cart)= 0.11934640 RMS(Int)= 0.01296171 Iteration 3 RMS(Cart)= 0.02009044 RMS(Int)= 0.00012210 Iteration 4 RMS(Cart)= 0.00008336 RMS(Int)= 0.00000002 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.29D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42201 0.42895 0.33660 0.00902 0.34562 2.76763 R2 2.28116 0.76474 0.22500 0.07163 0.29663 2.57779 A1 4.30287 0.45082 0.36086 0.03020 0.39107 4.69394 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.764738 0.000450 NO RMS Force 0.492965 0.000300 NO Maximum Displacement 0.386997 0.001800 NO RMS Displacement 0.241270 0.001200 NO Predicted change in Energy=-2.676550D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665571 0.000000 -0.053857 2 16 0 0.324444 0.000000 1.025412 3 16 0 0.322487 0.000000 -0.994351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.464565 0.000000 3 S 1.364107 2.019764 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.834920 0.000000 2 16 0 1.007337 -0.228200 0.000000 3 16 0 -1.007337 -0.084895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 51.1866020 7.7425343 6.7252644 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 138.9998704458 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.21D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002610 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.189134090 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.503493701 0.000000000 0.104495151 2 16 0.183545682 0.000000000 0.218755082 3 16 0.319948019 0.000000000 -0.323250233 ------------------------------------------------------------------- Cartesian Forces: Max 0.503493701 RMS 0.247840763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412119778 RMS 0.250217056 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.40D-01 DEPred=-2.68D-01 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 1.4270D+00 1.8009D+00 Trust test= 1.27D+00 RLast= 6.00D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 A1 A2 R1 1.91996 R2 -2.14792 6.24193 A1 0.41623 -1.93457 1.86348 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11235 0.84864 6.71181 RFO step: Lambda=-4.17342518D-03 EMin= 1.12354547D-01 Quartic linear search produced a step of 1.07500. Iteration 1 RMS(Cart)= 0.13564624 RMS(Int)= 0.18542039 Iteration 2 RMS(Cart)= 0.14690959 RMS(Int)= 0.03948935 Iteration 3 RMS(Cart)= 0.07222521 RMS(Int)= 0.00165696 Iteration 4 RMS(Cart)= 0.00123214 RMS(Int)= 0.00000006 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76763 0.23973 0.37154 0.05756 0.42910 3.19673 R2 2.57779 0.41212 0.31888 0.03310 0.35197 2.92976 A1 4.69394 0.15206 0.42040 0.02154 0.44194 5.13588 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.412120 0.000450 NO RMS Force 0.250217 0.000300 NO Maximum Displacement 0.463815 0.001800 NO RMS Displacement 0.333761 0.001200 NO Predicted change in Energy=-1.161413D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911011 0.000000 -0.084249 2 16 0 0.455863 0.000000 0.912392 3 16 0 0.436509 0.000000 -0.850939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.691638 0.000000 3 S 1.550363 1.763438 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134432 0.169312 0.000000 2 16 0 0.425412 0.823932 0.000000 3 16 0 0.000000 -0.887424 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3568627 10.1109913 7.3824618 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 139.6190284136 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.15D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.763910 0.000000 0.000000 -0.645323 Ang= -80.38 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.270779940 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.121357351 0.000000000 0.028740888 2 16 0.033981822 0.000000000 0.289468653 3 16 0.087375529 0.000000000 -0.318209542 ------------------------------------------------------------------- Cartesian Forces: Max 0.318209542 RMS 0.152531347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141190182 RMS 0.085723696 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.16D-02 DEPred=-1.16D-01 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 2.4000D+00 2.1284D+00 Trust test= 7.03D-01 RLast= 7.09D-01 DXMaxT set to 2.13D+00 The second derivative matrix: R1 R2 A1 A2 R1 1.86373 R2 -2.22492 6.14431 A1 0.29685 -2.12014 1.67242 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.11235 0.71471 6.85882 RFO step: Lambda=-3.08854320D-02 EMin= 1.12354547D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06440125 RMS(Int)= 0.00086346 Iteration 2 RMS(Cart)= 0.00164705 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.07D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19673 0.09191 0.00000 0.16969 0.16969 3.36643 R2 2.92976 0.14119 0.00000 0.09972 0.09972 3.02948 A1 5.13588 0.03180 0.00000 0.03800 0.03800 5.17388 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.141190 0.000450 NO RMS Force 0.085724 0.000300 NO Maximum Displacement 0.095056 0.001800 NO RMS Displacement 0.064444 0.001200 NO Predicted change in Energy=-1.606327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961313 0.000000 -0.100084 2 16 0 0.490051 0.000000 0.932901 3 16 0 0.452622 0.000000 -0.855614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.781436 0.000000 3 S 1.603134 1.788907 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200730 0.165517 0.000000 2 16 0 0.450274 0.834622 0.000000 3 16 0 0.000000 -0.896691 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 24.7086348 9.7870987 7.0103118 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 135.9329064229 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.27D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002302 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.294191275 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.052389079 0.000000000 0.020029885 2 16 0.011277240 0.000000000 0.237825586 3 16 0.041111839 0.000000000 -0.257855472 ------------------------------------------------------------------- Cartesian Forces: Max 0.257855472 RMS 0.119263306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082742212 RMS 0.051144327 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.34D-02 DEPred=-1.61D-02 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.5795D+00 6.0138D-01 Trust test= 1.46D+00 RLast= 2.00D-01 DXMaxT set to 2.13D+00 The second derivative matrix: R1 R2 A1 A2 R1 1.58394 R2 -2.61137 5.61785 A1 0.68460 -1.54331 1.36840 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11235 0.29801 6.76264 RFO step: Lambda=-8.64544413D-05 EMin= 1.12354547D-01 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09452707 RMS(Int)= 0.07143604 Iteration 2 RMS(Cart)= 0.05351163 RMS(Int)= 0.00024627 Iteration 3 RMS(Cart)= 0.00039039 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36643 0.05752 0.33939 0.00399 0.34338 3.70980 R2 3.02948 0.08274 0.19944 -0.00184 0.19761 3.22709 A1 5.17388 0.01754 0.07600 0.00034 0.07634 5.25022 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.082742 0.000450 NO RMS Force 0.051144 0.000300 NO Maximum Displacement 0.193317 0.001800 NO RMS Displacement 0.129740 0.001200 NO Predicted change in Energy=-1.291724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063612 0.000000 -0.133256 2 16 0 0.561869 0.000000 0.967538 3 16 0 0.483103 0.000000 -0.857079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.963144 0.000000 3 S 1.707702 1.826316 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335950 0.156281 0.000000 2 16 0 0.500981 0.848827 0.000000 3 16 0 0.000000 -0.907432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5911225 9.2638143 6.3893063 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 129.8018416512 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.48D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 0.004954 Ang= 0.57 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.308760025 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.033012838 0.000000000 0.001563275 2 16 -0.006966342 0.000000000 0.172680055 3 16 -0.026046496 0.000000000 -0.174243331 ------------------------------------------------------------------- Cartesian Forces: Max 0.174243331 RMS 0.082998247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024814502 RMS 0.012506830 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.46D-02 DEPred=-1.29D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 3.5795D+00 1.2104D+00 Trust test= 1.13D+00 RLast= 4.03D-01 DXMaxT set to 2.13D+00 The second derivative matrix: R1 R2 A1 A2 R1 1.49000 R2 -2.67266 5.67522 A1 0.64469 -1.56817 1.35146 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.11235 0.17310 6.87620 RFO step: Lambda=-2.64823738D-03 EMin= 1.12354547D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03932070 RMS(Int)= 0.00023028 Iteration 2 RMS(Cart)= 0.00045065 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.81D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70980 0.02481 0.00000 0.10745 0.10745 3.81725 R2 3.22709 -0.00127 0.00000 0.05531 0.05531 3.28240 A1 5.25022 0.00288 0.00000 0.01820 0.01820 5.26841 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024815 0.000450 NO RMS Force 0.012507 0.000300 NO Maximum Displacement 0.055694 0.001800 NO RMS Displacement 0.039339 0.001200 NO Predicted change in Energy=-1.343890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093084 0.000000 -0.144938 2 16 0 0.584042 0.000000 0.980967 3 16 0 0.490403 0.000000 -0.858826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.020004 0.000000 3 S 1.736970 1.842174 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375845 0.148226 0.000000 2 16 0 0.515942 0.856432 0.000000 3 16 0 0.000000 -0.912017 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6756854 9.0490703 6.1983699 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 127.9336362191 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.56D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000501 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.310334049 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.048488698 0.000000000 -0.002334373 2 16 -0.009098263 0.000000000 0.151428918 3 16 -0.039390435 0.000000000 -0.149094545 ------------------------------------------------------------------- Cartesian Forces: Max 0.151428918 RMS 0.073899999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018983603 RMS 0.013214444 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.57D-03 DEPred=-1.34D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 3.5795D+00 3.6663D-01 Trust test= 1.17D+00 RLast= 1.22D-01 DXMaxT set to 2.13D+00 The second derivative matrix: R1 R2 A1 A2 R1 1.31522 R2 -2.63386 5.94626 A1 0.59277 -1.54760 1.33633 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.11235 0.11292 7.03372 RFO step: Lambda=-3.74762471D-04 EMin= 1.12354547D-01 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07374425 RMS(Int)= 0.01256414 Iteration 2 RMS(Cart)= 0.00941876 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.74D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 0.01838 0.21490 0.00988 0.22478 4.04203 R2 3.28240 -0.01898 0.11062 -0.00319 0.10743 3.38983 A1 5.26841 0.00047 0.03639 0.00087 0.03727 5.30568 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018984 0.000450 NO RMS Force 0.013214 0.000300 NO Maximum Displacement 0.113820 0.001800 NO RMS Displacement 0.081513 0.001200 NO Predicted change in Energy=-1.525078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153315 0.000000 -0.171131 2 16 0 0.631460 0.000000 1.007720 3 16 0 0.503215 0.000000 -0.859385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.138952 0.000000 3 S 1.793818 1.871505 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458172 0.126180 0.000000 2 16 0 0.546814 0.871261 0.000000 3 16 0 0.000000 -0.918578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1295837 8.6186883 5.8416196 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 124.4557328745 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.70D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000541 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.308490473 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.070509003 0.000000000 -0.008467302 2 16 -0.010575814 0.000000000 0.115070100 3 16 -0.059933189 0.000000000 -0.106602798 ------------------------------------------------------------------- Cartesian Forces: Max 0.115070100 RMS 0.060875405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046613879 RMS 0.023842171 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 1.84D-03 DEPred=-1.53D-03 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.52D-01 DXMaxT set to 1.06D+00 The second derivative matrix: R1 R2 A1 A2 R1 1.07754 R2 -2.34784 5.67994 A1 0.50154 -1.47062 1.29645 A2 0.00000 0.00000 0.00000 0.11235 ITU= -1 1 1 1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86037. Iteration 1 RMS(Cart)= 0.07013570 RMS(Int)= 0.00077417 Iteration 2 RMS(Cart)= 0.00136973 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.69D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04203 0.00970 -0.19339 0.00000 -0.19339 3.84864 R2 3.38983 -0.04661 -0.09243 0.00000 -0.09243 3.29740 A1 5.30568 -0.00260 -0.03206 0.00000 -0.03206 5.27362 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.046614 0.000450 NO RMS Force 0.023842 0.000300 NO Maximum Displacement 0.097940 0.001800 NO RMS Displacement 0.070131 0.001200 NO Predicted change in Energy=-1.191393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101487 0.000000 -0.148479 2 16 0 0.590692 0.000000 0.984800 3 16 0 0.492156 0.000000 -0.859117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.036612 0.000000 3 S 1.744908 1.846548 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387322 0.145219 0.000000 2 16 0 0.520246 0.858644 0.000000 3 16 0 0.000000 -0.913101 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4379373 8.9874385 6.1458208 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 127.4213263358 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.58D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Lowest energy guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000471 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -834.310457000 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.052196945 0.000000000 -0.003331655 2 16 -0.009448076 0.000000000 0.145755138 3 16 -0.042748869 0.000000000 -0.142423483 ------------------------------------------------------------------- Cartesian Forces: Max 0.145755138 RMS 0.071632831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023464093 RMS 0.014452308 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 11 The second derivative matrix: R1 R2 A1 A2 R1 0.83966 R2 -1.79882 4.49855 A1 0.40964 -1.25693 1.25936 A2 0.00000 0.00000 0.00000 0.11235 ITU= 0 -1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.09260 0.11235 5.14084 RFO step: Lambda=-4.98449055D-04 EMin= 9.25977259D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02022236 RMS(Int)= 0.00005311 Iteration 2 RMS(Cart)= 0.00008202 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84864 0.01688 0.00000 0.05699 0.05699 3.90563 R2 3.29740 -0.02346 0.00000 0.01972 0.01972 3.31712 A1 5.27362 -0.00009 0.00000 0.00833 0.00833 5.28195 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023464 0.000450 NO RMS Force 0.014452 0.000300 NO Maximum Displacement 0.025725 0.001800 NO RMS Displacement 0.020230 0.001200 NO Predicted change in Energy=-2.501515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115100 0.000000 -0.156233 2 16 0 0.603049 0.000000 0.992461 3 16 0 0.493412 0.000000 -0.859024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.066768 0.000000 3 S 1.755343 1.854728 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406718 0.135474 0.000000 2 16 0 0.527519 0.863663 0.000000 3 16 0 0.000000 -0.914465 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1057180 8.8667976 6.0561780 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 126.5607425495 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.61D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000481 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.310789509 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.057086949 0.000000000 -0.004616799 2 16 -0.009639808 0.000000000 0.135424033 3 16 -0.047447142 0.000000000 -0.130807234 ------------------------------------------------------------------- Cartesian Forces: Max 0.135424033 RMS 0.067556226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030018882 RMS 0.016692860 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 12 DE= -3.33D-04 DEPred=-2.50D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.7897D+00 1.8262D-01 Trust test= 1.33D+00 RLast= 6.09D-02 DXMaxT set to 1.06D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.29917 R2 -0.78698 2.89345 A1 0.09169 -0.67873 1.07328 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 0 -1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06913 0.11235 3.04361 RFO step: Lambda=-6.63255508D-04 EMin= 6.91286787D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04836260 RMS(Int)= 0.00029158 Iteration 2 RMS(Cart)= 0.00033629 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.95D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90563 0.01458 0.11397 0.02269 0.13667 4.04229 R2 3.31712 -0.03002 0.03944 -0.00806 0.03138 3.34849 A1 5.28195 -0.00087 0.01666 0.00192 0.01857 5.30052 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030019 0.000450 NO RMS Force 0.016693 0.000300 NO Maximum Displacement 0.058089 0.001800 NO RMS Displacement 0.048419 0.001200 NO Predicted change in Energy=-1.693507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144516 0.000000 -0.177476 2 16 0 0.633788 0.000000 1.011362 3 16 0 0.492088 0.000000 -0.856683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.139088 0.000000 3 S 1.771946 1.873412 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450151 0.102641 0.000000 2 16 0 0.543807 0.877129 0.000000 3 16 0 0.000000 -0.915619 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5599131 8.5673462 5.8616022 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 124.7301069549 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.68D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002369 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.311115188 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.064573089 0.000000000 -0.006486841 2 16 -0.009231971 0.000000000 0.112903041 3 16 -0.055341118 0.000000000 -0.106416200 ------------------------------------------------------------------- Cartesian Forces: Max 0.112903041 RMS 0.059096095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041630382 RMS 0.021481450 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 12 13 DE= -3.26D-04 DEPred=-1.69D-04 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.7897D+00 4.2434D-01 Trust test= 1.92D+00 RLast= 1.41D-01 DXMaxT set to 1.06D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.03436 R2 0.03836 0.27273 A1 -0.09262 -0.11783 0.94715 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 0 -1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.02237 0.11235 0.26084 RFO step: Lambda=-1.42368835D-02 EMin= 2.23658917D-02 Quartic linear search produced a step of 0.48663. Iteration 1 RMS(Cart)= 0.12215495 RMS(Int)= 0.13725272 Iteration 2 RMS(Cart)= 0.08017779 RMS(Int)= 0.03720691 Iteration 3 RMS(Cart)= 0.02947086 RMS(Int)= 0.00004030 Iteration 4 RMS(Cart)= 0.00008966 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04229 0.01041 0.06651 0.40841 0.47492 4.51721 R2 3.34849 -0.04163 0.01527 -0.20997 -0.19471 3.15379 A1 5.30052 -0.00211 0.00904 0.02932 0.03835 5.33887 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.041630 0.000450 NO RMS Force 0.021481 0.000300 NO Maximum Displacement 0.239326 0.001800 NO RMS Displacement 0.207399 0.001200 NO Predicted change in Energy=-7.580525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181224 0.000000 -0.296542 2 16 0 0.760434 0.000000 1.097730 3 16 0 0.402150 0.000000 -0.823984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.390403 0.000000 3 S 1.668912 1.954828 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515450 -0.198857 0.000000 2 16 0 0.568294 0.972485 0.000000 3 16 0 0.000000 -0.897914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0951703 7.1770016 5.3550917 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 120.9915556733 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.74D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999385 0.000000 0.000000 -0.035078 Ang= -4.02 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.320649451 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.029865885 0.000000000 0.009055009 2 16 -0.007451297 0.000000000 0.044021446 3 16 -0.022414588 0.000000000 -0.053076455 ------------------------------------------------------------------- Cartesian Forces: Max 0.053076455 RMS 0.026429986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015138167 RMS 0.007677352 Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -9.53D-03 DEPred=-7.58D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 1.7897D+00 1.5441D+00 Trust test= 1.26D+00 RLast= 5.15D-01 DXMaxT set to 1.54D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.04620 R2 0.02757 0.19156 A1 -0.10119 -0.05971 0.92554 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.03204 0.11235 0.18952 RFO step: Lambda=-1.27898445D-03 EMin= 3.20370645D-02 Quartic linear search produced a step of 0.06436. Iteration 1 RMS(Cart)= 0.03288808 RMS(Int)= 0.00016798 Iteration 2 RMS(Cart)= 0.00036399 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.81D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51721 -0.00229 0.03057 -0.11148 -0.08091 4.43630 R2 3.15379 -0.01514 -0.01253 -0.05481 -0.06734 3.08644 A1 5.33887 -0.00117 0.00247 -0.01681 -0.01434 5.32453 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015138 0.000450 NO RMS Force 0.007677 0.000300 NO Maximum Displacement 0.050444 0.001800 NO RMS Displacement 0.032909 0.001200 NO Predicted change in Energy=-5.653127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154530 0.000000 -0.289960 2 16 0 0.745916 0.000000 1.088252 3 16 0 0.389974 0.000000 -0.821088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.347587 0.000000 3 S 1.633276 1.942234 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479996 -0.201961 0.000000 2 16 0 0.554999 0.968492 0.000000 3 16 0 0.000000 -0.892757 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9443309 7.3175978 5.4876693 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 122.4926974533 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.67D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002584 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.321090333 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.009047080 0.000000000 0.015706217 2 16 -0.005444766 0.000000000 0.052442636 3 16 -0.003602314 0.000000000 -0.068148853 ------------------------------------------------------------------- Cartesian Forces: Max 0.068148853 RMS 0.029374315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006264630 RMS 0.003161258 Search for a local minimum. Step number 15 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -4.41D-04 DEPred=-5.65D-04 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.5969D+00 3.1873D-01 Trust test= 7.80D-01 RLast= 1.06D-01 DXMaxT set to 1.54D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.04062 R2 0.01740 0.30760 A1 -0.10204 -0.05021 0.92623 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02867 0.11235 0.30411 RFO step: Lambda=-1.45592719D-05 EMin= 2.86670877D-02 Quartic linear search produced a step of -0.23706. Iteration 1 RMS(Cart)= 0.00727859 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.61D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43630 0.00071 0.01918 -0.02105 -0.00187 4.43443 R2 3.08644 0.00626 0.01596 0.00314 0.01910 3.10555 A1 5.32453 0.00048 0.00340 -0.00247 0.00093 5.32546 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006265 0.000450 NO RMS Force 0.003161 0.000300 NO Maximum Displacement 0.010125 0.001800 NO RMS Displacement 0.007280 0.001200 NO Predicted change in Energy=-6.352874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158170 0.000000 -0.286875 2 16 0 0.744198 0.000000 1.086995 3 16 0 0.395332 0.000000 -0.822916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.346598 0.000000 3 S 1.643384 1.941512 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485085 -0.190513 0.000000 2 16 0 0.556907 0.965684 0.000000 3 16 0 0.000000 -0.894241 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6603139 7.3384080 5.4813527 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 122.3364417500 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.68D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001760 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.321151730 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015155289 0.000000000 0.013646843 2 16 -0.005710923 0.000000000 0.052791002 3 16 -0.009444366 0.000000000 -0.066437846 ------------------------------------------------------------------- Cartesian Forces: Max 0.066437846 RMS 0.029323118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639729 RMS 0.000326344 Search for a local minimum. Step number 16 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -6.14D-05 DEPred=-6.35D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.5969D+00 5.7646D-02 Trust test= 9.66D-01 RLast= 1.92D-02 DXMaxT set to 1.54D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.03881 R2 0.01241 0.32582 A1 -0.10213 -0.03482 0.92669 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.02708 0.11235 0.32395 RFO step: Lambda=-1.52880514D-05 EMin= 2.70848241D-02 Quartic linear search produced a step of 0.00570. Iteration 1 RMS(Cart)= 0.00873004 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.66D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43443 0.00064 -0.00001 0.02355 0.02354 4.45796 R2 3.10555 0.00010 0.00011 -0.00045 -0.00034 3.10520 A1 5.32546 0.00009 0.00001 0.00292 0.00293 5.32839 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.010499 0.001800 NO RMS Displacement 0.008732 0.001200 NO Predicted change in Energy=-7.638537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161816 0.000000 -0.291590 2 16 0 0.749754 0.000000 1.090810 3 16 0 0.393422 0.000000 -0.822017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.359053 0.000000 3 S 1.643203 1.945734 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489676 -0.200741 0.000000 2 16 0 0.558629 0.969547 0.000000 3 16 0 0.000000 -0.894269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6994514 7.2796286 5.4509649 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 122.0741374138 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.69D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001013 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.321157311 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015266077 0.000000000 0.013688689 2 16 -0.006035470 0.000000000 0.050072061 3 16 -0.009230607 0.000000000 -0.063760750 ------------------------------------------------------------------- Cartesian Forces: Max 0.063760750 RMS 0.028116245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150837 RMS 0.000099506 Search for a local minimum. Step number 17 out of a maximum of 20 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 13 14 15 16 17 DE= -5.58D-06 DEPred=-7.64D-06 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.5969D+00 7.1160D-02 Trust test= 7.31D-01 RLast= 2.37D-02 DXMaxT set to 1.54D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.04756 R2 0.02068 0.32485 A1 -0.10995 -0.05205 0.91661 A2 0.00000 0.00000 0.00000 0.11235 ITU= 1 1 1 1 1 Eigenvalues --- 0.03318 0.11235 0.32122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.49915043D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80994 0.19006 Iteration 1 RMS(Cart)= 0.00160473 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.29D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45796 -0.00015 -0.00447 0.00008 -0.00440 4.45357 R2 3.10520 -0.00013 0.00006 -0.00027 -0.00020 3.10500 A1 5.32839 -0.00003 -0.00056 -0.00001 -0.00056 5.32782 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-3.519503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161081 0.000000 -0.290747 2 16 0 0.748734 0.000000 1.090111 3 16 0 0.393707 0.000000 -0.822160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.356726 0.000000 3 S 1.643096 1.944948 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488747 -0.198975 0.000000 2 16 0 0.558280 0.968859 0.000000 3 16 0 0.000000 -0.894243 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6958534 7.2903604 5.4567523 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 122.1255228854 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.69D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.321157742 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015162864 0.000000000 0.013709092 2 16 -0.005970831 0.000000000 0.050573501 3 16 -0.009192033 0.000000000 -0.064282593 ------------------------------------------------------------------- Cartesian Forces: Max 0.064282593 RMS 0.028339072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002777 RMS 0.000001832 Search for a local minimum. Step number 18 out of a maximum of 20 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 14 15 16 17 18 DE= -4.31D-07 DEPred=-3.52D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.44D-03 DXMaxT set to 1.54D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.04702 R2 0.01780 0.32932 A1 -0.10988 -0.03657 0.91775 A2 0.00000 0.00000 0.00000 0.11235 ITU= 0 1 1 1 1 Eigenvalues --- 0.03278 0.11235 0.32746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02569 -0.02383 -0.00186 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45357 0.00000 -0.00007 0.00000 -0.00007 4.45350 R2 3.10500 0.00000 -0.00001 0.00000 -0.00001 3.10500 A1 5.32782 0.00000 -0.00001 0.00000 -0.00001 5.32782 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-9.044179D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3567 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6431 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 305.2619 -DE/DX = 0.0 ! ! A2 L(2,1,3,-1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161081 0.000000 -0.290747 2 16 0 0.748734 0.000000 1.090111 3 16 0 0.393707 0.000000 -0.822160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.356726 0.000000 3 S 1.643096 1.944948 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488747 -0.198975 0.000000 2 16 0 0.558280 0.968859 0.000000 3 16 0 0.000000 -0.894243 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6958534 7.2903604 5.4567523 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.97469 -88.89891 -10.31784 -8.04006 -7.96338 Alpha occ. eigenvalues -- -6.00225 -5.99931 -5.99864 -5.93085 -5.92265 Alpha occ. eigenvalues -- -5.91642 -0.91736 -0.68611 -0.56829 -0.42159 Alpha occ. eigenvalues -- -0.40651 -0.33898 -0.29188 -0.24223 Alpha virt. eigenvalues -- -0.11926 -0.11389 -0.03818 0.05733 0.24103 Alpha virt. eigenvalues -- 0.26550 0.31794 0.32508 0.35475 0.37170 Alpha virt. eigenvalues -- 0.38105 0.45131 0.53521 0.54117 0.55052 Alpha virt. eigenvalues -- 0.56954 0.64444 0.70261 0.72550 0.75615 Alpha virt. eigenvalues -- 0.78216 0.84434 0.92358 0.98239 1.07975 Alpha virt. eigenvalues -- 1.23520 1.65751 1.69895 1.80061 1.82198 Alpha virt. eigenvalues -- 2.25370 3.77658 3.89150 4.02644 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.97469 -88.89891 -10.31784 -8.04006 -7.96338 1 1 C 1S 0.00004 0.00000 0.99300 -0.00029 -0.00002 2 2S 0.00022 -0.00009 0.04748 -0.00051 0.00013 3 2PX 0.00004 0.00001 0.00252 -0.00064 0.00013 4 2PY -0.00003 0.00003 -0.00065 0.00042 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00038 -0.00003 -0.01045 0.00342 0.00034 7 3PX 0.00003 0.00008 -0.00339 -0.00009 -0.00036 8 3PY 0.00005 -0.00011 0.00089 -0.00049 0.00105 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00010 0.00011 -0.00900 -0.00063 -0.00030 11 4YY 0.00002 0.00004 -0.00922 -0.00030 -0.00005 12 4ZZ 0.00003 0.00001 -0.00927 -0.00004 0.00002 13 4XY 0.00009 0.00005 -0.00021 0.00012 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S -0.00009 0.99611 -0.00001 -0.00016 -0.27973 17 2S 0.00001 0.01486 -0.00004 0.00040 1.02199 18 2PX 0.00000 -0.00004 0.00004 -0.00005 -0.00352 19 2PY 0.00001 -0.00008 0.00000 -0.00019 -0.00722 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00025 -0.02416 -0.00051 -0.00038 0.07929 22 3PX -0.00005 0.00006 -0.00018 0.00024 -0.00076 23 3PY -0.00019 0.00011 0.00002 0.00107 -0.00167 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S -0.00077 0.00336 0.00075 0.00678 -0.01982 26 4PX 0.00011 -0.00016 -0.00059 -0.00106 0.00169 27 4PY 0.00036 -0.00039 -0.00021 -0.00341 0.00381 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX -0.00001 0.00848 0.00031 -0.00034 -0.01777 30 5YY 0.00004 0.00847 -0.00003 -0.00115 -0.01724 31 5ZZ -0.00002 0.00847 -0.00009 -0.00019 -0.01819 32 5XY 0.00001 0.00000 0.00017 -0.00030 0.00031 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.99611 0.00011 -0.00001 -0.27971 0.00012 36 2S 0.01486 0.00001 0.00004 1.02200 -0.00061 37 2PX -0.00001 -0.00001 -0.00008 -0.00074 0.00010 38 2PY 0.00008 0.00000 0.00005 0.00667 0.00019 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.02424 0.00026 0.00044 0.07977 -0.00040 41 3PX -0.00001 0.00010 0.00018 -0.00054 -0.00056 42 3PY -0.00011 0.00016 -0.00016 0.00191 -0.00108 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S 0.00352 -0.00079 0.00382 -0.02219 0.00637 45 4PX -0.00003 -0.00009 -0.00226 0.00059 0.00078 46 4PY 0.00044 -0.00033 0.00103 -0.00486 0.00280 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XX 0.00853 -0.00003 -0.00066 -0.01734 -0.00014 49 5YY 0.00849 0.00002 -0.00029 -0.01743 -0.00125 50 5ZZ 0.00848 -0.00002 -0.00012 -0.01778 -0.00013 51 5XY -0.00001 0.00003 0.00029 -0.00015 -0.00035 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.00225 -5.99931 -5.99864 -5.93085 -5.92265 1 1 C 1S 0.00005 0.00027 0.00000 -0.00008 -0.00013 2 2S -0.00033 -0.00050 0.00000 -0.00048 -0.00060 3 2PX 0.00013 0.00132 0.00000 -0.00036 -0.00033 4 2PY -0.00067 -0.00058 0.00000 -0.00011 0.00013 5 2PZ 0.00000 0.00000 -0.00045 0.00000 0.00000 6 3S 0.00201 0.00316 0.00000 -0.00017 0.00245 7 3PX 0.00217 0.00377 0.00000 0.00071 0.00181 8 3PY 0.00025 -0.00124 0.00000 -0.00024 -0.00133 9 3PZ 0.00000 0.00000 0.00074 0.00000 0.00000 10 4XX -0.00002 0.00146 0.00000 0.00014 0.00013 11 4YY 0.00040 -0.00011 0.00000 -0.00003 -0.00031 12 4ZZ -0.00015 -0.00025 0.00000 -0.00041 -0.00040 13 4XY -0.00075 -0.00057 0.00000 0.00015 0.00008 14 4XZ 0.00000 0.00000 -0.00061 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00024 0.00000 0.00000 16 2 S 1S 0.00004 -0.00003 0.00000 -0.00244 0.00020 17 2S -0.00012 0.00010 0.00000 0.00910 -0.00074 18 2PX -0.00099 0.00068 0.00000 0.49855 0.85645 19 2PY -0.00324 0.00159 0.00000 0.85583 -0.49876 20 2PZ 0.00000 0.00000 0.00010 0.00000 0.00000 21 3S 0.00133 -0.00076 0.00000 -0.00140 0.00016 22 3PX 0.00033 -0.00052 0.00000 0.01589 0.02564 23 3PY 0.00179 -0.00083 0.00000 0.02768 -0.01518 24 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 25 4S 0.00257 0.00002 0.00000 0.00101 0.00012 26 4PX 0.00081 0.00114 0.00000 -0.00479 -0.00787 27 4PY -0.00093 -0.00060 0.00000 -0.00840 0.00442 28 4PZ 0.00000 0.00000 0.00132 0.00000 0.00000 29 5XX -0.00034 0.00020 0.00000 0.00039 -0.00052 30 5YY -0.00237 0.00110 0.00000 -0.00135 0.00070 31 5ZZ 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28 4PZ 0.00000 0.00000 0.00000 0.38317 0.00000 29 5XX -0.00805 0.00000 0.00000 0.00000 0.00099 30 5YY -0.00364 0.00000 0.00000 0.00000 -0.01253 31 5ZZ -0.01855 0.00000 0.00000 0.00000 -0.00175 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.00000 0.00001 0.00003 0.00000 -0.00012 36 2S 0.00023 -0.00023 -0.00109 0.00000 0.00369 37 2PX 0.00001 0.00001 -0.00052 0.00000 0.00006 38 2PY -0.00022 -0.00011 -0.00349 0.00000 0.00099 39 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 40 3S -0.00976 0.00451 0.01706 0.00000 -0.03464 41 3PX -0.00088 -0.00123 0.02003 0.00000 -0.00152 42 3PY 0.00926 0.00304 0.12328 0.00000 -0.03320 43 3PZ 0.00000 0.00000 0.00000 0.00029 0.00000 44 4S -0.02891 0.00042 -0.00498 0.00000 -0.02708 45 4PX -0.00699 -0.00490 0.00666 0.00000 -0.00388 46 4PY -0.02662 -0.00801 0.04179 0.00000 -0.04452 47 4PZ 0.00000 0.00000 0.00000 -0.01265 0.00000 48 5XX -0.00049 -0.00027 0.00008 0.00000 0.00000 49 5YY 0.00502 0.00537 0.00938 0.00000 -0.00063 50 5ZZ -0.00046 0.00017 -0.00146 0.00000 0.00024 51 5XY 0.00146 0.00215 0.00405 0.00000 0.00027 52 5XZ 0.00000 0.00000 0.00000 0.00111 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00492 0.00000 26 27 28 29 30 26 4PX 0.18186 27 4PY 0.00000 0.05104 28 4PZ 0.00000 0.00000 0.37411 29 5XX 0.00000 0.00000 0.00000 0.00382 30 5YY 0.00000 0.00000 0.00000 -0.00099 0.01076 31 5ZZ 0.00000 0.00000 0.00000 0.00045 -0.00070 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.00001 -0.00011 0.00000 0.00000 0.00000 36 2S -0.00036 0.00349 0.00000 0.00001 -0.00017 37 2PX 0.00028 -0.00026 0.00000 0.00000 -0.00005 38 2PY 0.00028 -0.00129 0.00000 0.00000 -0.00026 39 2PZ 0.00000 0.00000 0.00043 0.00000 0.00000 40 3S 0.00421 -0.02183 0.00000 -0.00062 0.00583 41 3PX -0.00916 0.00724 0.00000 -0.00008 0.00329 42 3PY -0.00761 0.02953 0.00000 -0.00068 0.01313 43 3PZ 0.00000 0.00000 -0.01403 0.00000 0.00000 44 4S 0.00356 -0.01775 0.00000 -0.00154 0.00251 45 4PX -0.01118 0.00290 0.00000 -0.00012 0.00102 46 4PY -0.01131 0.01114 0.00000 -0.00215 0.00706 47 4PZ 0.00000 0.00000 -0.03438 0.00000 0.00000 48 5XX -0.00242 0.00252 0.00000 -0.00001 -0.00009 49 5YY 0.00341 0.00149 0.00000 0.00005 0.00136 50 5ZZ 0.00081 -0.00169 0.00000 0.00000 -0.00010 51 5XY 0.00248 0.00069 0.00000 0.00003 0.00078 52 5XZ 0.00000 0.00000 0.00112 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00392 0.00000 0.00000 31 32 33 34 35 31 5ZZ 0.00240 32 5XY 0.00000 0.00517 33 5XZ 0.00000 0.00000 0.00058 34 5YZ 0.00000 0.00000 0.00000 0.00380 35 3 S 1S 0.00000 0.00000 0.00000 0.00000 2.15403 36 2S 0.00000 -0.00002 0.00000 0.00000 -0.15796 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 40 3S -0.00033 0.00069 0.00000 0.00000 0.00035 41 3PX -0.00026 0.00051 0.00000 0.00000 0.00000 42 3PY -0.00165 0.00412 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00042 0.00299 0.00000 44 4S 0.00020 -0.00031 0.00000 0.00000 0.00232 45 4PX -0.00030 0.00022 0.00000 0.00000 0.00000 46 4PY -0.00148 0.00034 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00027 0.00172 0.00000 48 5XX 0.00001 0.00002 0.00000 0.00000 0.00006 49 5YY -0.00015 0.00083 0.00000 0.00000 0.00007 50 5ZZ 0.00001 -0.00003 0.00000 0.00000 0.00006 51 5XY -0.00002 0.00011 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 53 5YZ 0.00000 0.00000 0.00005 0.00043 0.00000 36 37 38 39 40 36 2S 2.35670 37 2PX 0.00000 2.06832 38 2PY 0.00000 0.00000 2.07110 39 2PZ 0.00000 0.00000 0.00000 2.07701 40 3S -0.13256 0.00000 0.00000 0.00000 1.25017 41 3PX 0.00000 -0.06517 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.06892 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.07435 0.00000 44 4S -0.07061 0.00000 0.00000 0.00000 0.42558 45 4PX 0.00000 -0.00555 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.00729 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.01073 0.00000 48 5XX -0.00497 0.00000 0.00000 0.00000 -0.00986 49 5YY -0.00555 0.00000 0.00000 0.00000 -0.00123 50 5ZZ -0.00452 0.00000 0.00000 0.00000 -0.01272 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.71090 42 3PY 0.00000 0.74903 43 3PZ 0.00000 0.00000 0.79321 44 4S 0.00000 0.00000 0.00000 0.29254 45 4PX 0.10879 0.00000 0.00000 0.00000 0.05426 46 4PY 0.00000 0.14632 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.22924 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.00719 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.00659 0.00000 50 5ZZ 0.00000 0.00000 0.00000 0.00460 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.08926 47 4PZ 0.00000 0.17087 48 5XX 0.00000 0.00000 0.01295 49 5YY 0.00000 0.00000 -0.00288 0.01504 50 5ZZ 0.00000 0.00000 -0.00061 -0.00027 0.00351 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 5XY 0.01298 52 5XZ 0.00000 0.00621 53 5YZ 0.00000 0.00000 0.00717 Gross orbital populations: 1 1 1 C 1S 1.99360 2 2S 0.89735 3 2PX 0.60241 4 2PY 0.46407 5 2PZ 0.33870 6 3S 1.11467 7 3PX 0.26419 8 3PY 0.27601 9 3PZ 0.23551 10 4XX -0.01115 11 4YY -0.02061 12 4ZZ -0.02129 13 4XY 0.01117 14 4XZ 0.00725 15 4YZ 0.00197 16 2 S 1S 1.99865 17 2S 1.98878 18 2PX 1.98852 19 2PY 1.98708 20 2PZ 1.99225 21 3S 1.46761 22 3PX 0.89061 23 3PY 0.78068 24 3PZ 1.26627 25 4S 0.57175 26 4PX 0.42433 27 4PY 0.15601 28 4PZ 0.66194 29 5XX -0.00891 30 5YY 0.01976 31 5ZZ -0.02647 32 5XY 0.01359 33 5XZ 0.00163 34 5YZ 0.00915 35 3 S 1S 1.99864 36 2S 1.98854 37 2PX 1.98882 38 2PY 1.98900 39 2PZ 1.98990 40 3S 1.46083 41 3PX 0.96129 42 3PY 1.00578 43 3PZ 1.03039 44 4S 0.45085 45 4PX 0.09720 46 4PY 0.17490 47 4PZ 0.43258 48 5XX 0.01765 49 5YY 0.02360 50 5ZZ -0.01847 51 5XY 0.03897 52 5XZ 0.01549 53 5YZ 0.01696 Condensed to atoms (all electrons): 1 2 3 1 C 5.830523 0.083328 0.240006 2 S 0.083328 16.107901 -0.008023 3 S 0.240006 -0.008023 15.430956 Mulliken charges: 1 1 C -0.153856 2 S -0.183206 3 S 0.337062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.153856 2 S -0.183206 3 S 0.337062 Electronic spatial extent (au): = 236.2327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7754 Y= -2.1222 Z= 0.0000 Tot= 2.2595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1308 YY= -30.2334 ZZ= -31.8142 XY= 0.7071 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4047 YY= 1.4927 ZZ= -0.0880 XY= 0.7071 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1561 YYY= -2.6371 ZZZ= 0.0000 XYY= 1.9368 XXY= -2.3993 XXZ= 0.0000 XZZ= 0.2729 YZZ= -2.7132 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.8870 YYYY= -161.3872 ZZZZ= -39.9499 XXXY= -23.4002 XXXZ= 0.0000 YYYX= -20.0583 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9079 XXZZ= -30.2263 YYZZ= -37.1357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.6943 N-N= 1.221255228854D+02 E-N=-2.224451169724D+03 KE= 8.317524882630D+02 Symmetry A' KE= 7.547064321402D+02 Symmetry A" KE= 7.704605612283D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.974688 120.978228 2 O -88.898905 120.978784 3 O -10.317839 15.891920 4 O -8.040062 18.495207 5 O -7.963383 18.498479 6 O -6.002246 17.505903 7 O -5.999311 17.502642 8 O -5.998637 17.520422 9 O -5.930848 17.501389 10 O -5.922651 17.519141 11 O -5.916419 17.526480 12 O -0.917360 2.216038 13 O -0.686113 2.414514 14 O -0.568292 2.284607 15 O -0.421590 2.108992 16 O -0.406507 1.618183 17 O -0.338979 1.728962 18 O -0.291875 1.728411 19 O -0.242234 1.857944 20 V -0.119264 1.559534 21 V -0.113885 1.745690 22 V -0.038183 2.021185 23 V 0.057335 1.603525 24 V 0.241034 1.326061 25 V 0.265498 1.979887 26 V 0.317935 2.066349 27 V 0.325080 2.349725 28 V 0.354748 2.658769 29 V 0.371701 2.126872 30 V 0.381052 2.238891 31 V 0.451313 2.112799 32 V 0.535213 2.156148 33 V 0.541168 1.973302 34 V 0.550523 2.431893 35 V 0.569538 2.157701 36 V 0.644437 1.997841 37 V 0.702609 2.172396 38 V 0.725497 2.099493 39 V 0.756153 2.708962 40 V 0.782157 2.292872 41 V 0.844338 2.449907 42 V 0.923575 2.520958 43 V 0.982389 2.504916 44 V 1.079751 2.752448 45 V 1.235198 3.184583 46 V 1.657507 2.816914 47 V 1.698945 2.879935 48 V 1.800614 3.094252 49 V 1.821984 3.144469 50 V 2.253699 4.174957 51 V 3.776579 12.886656 52 V 3.891504 11.934806 53 V 4.026444 11.082444 Total kinetic energy from orbitals= 8.317524882630D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CS2 Optimisation Storage needed: 8759 in NPA, 11423 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.21905 2 C 1 S Val( 2S) 1.80733 -0.57194 3 C 1 S Ryd( 3S) 0.00257 0.94432 4 C 1 S Ryd( 4S) 0.00000 3.95995 5 C 1 px Val( 2p) 0.94281 -0.17974 6 C 1 px Ryd( 3p) 0.00391 0.56724 7 C 1 py Val( 2p) 0.77758 -0.16906 8 C 1 py Ryd( 3p) 0.00320 0.58011 9 C 1 pz Val( 2p) 0.59831 -0.17173 10 C 1 pz Ryd( 3p) 0.00010 0.54945 11 C 1 dxy Ryd( 3d) 0.00243 1.93970 12 C 1 dxz Ryd( 3d) 0.00163 1.73632 13 C 1 dyz Ryd( 3d) 0.00044 1.67565 14 C 1 dx2y2 Ryd( 3d) 0.00143 1.87910 15 C 1 dz2 Ryd( 3d) 0.00074 1.80915 16 S 2 S Cor( 1S) 2.00000 -88.13339 17 S 2 S Cor( 2S) 1.99978 -8.57655 18 S 2 S Val( 3S) 1.89129 -0.76532 19 S 2 S Ryd( 4S) 0.00883 0.40936 20 S 2 S Ryd( 5S) 0.00000 3.86514 21 S 2 px Cor( 2p) 1.99997 -5.92334 22 S 2 px Val( 3p) 1.32134 -0.24904 23 S 2 px Ryd( 4p) 0.00333 0.39018 24 S 2 py Cor( 2p) 1.99995 -5.92653 25 S 2 py Val( 3p) 1.02883 -0.24135 26 S 2 py Ryd( 4p) 0.00588 0.36720 27 S 2 pz Cor( 2p) 1.99999 -5.91534 28 S 2 pz Val( 3p) 1.93007 -0.26425 29 S 2 pz Ryd( 4p) 0.00408 0.37990 30 S 2 dxy Ryd( 3d) 0.00459 0.87150 31 S 2 dxz Ryd( 3d) 0.00057 0.77249 32 S 2 dyz Ryd( 3d) 0.00369 0.79249 33 S 2 dx2y2 Ryd( 3d) 0.00601 0.93462 34 S 2 dz2 Ryd( 3d) 0.00198 0.86379 35 S 3 S Cor( 1S) 2.00000 -87.91221 36 S 3 S Cor( 2S) 1.99937 -8.84920 37 S 3 S Val( 3S) 1.71380 -0.83545 38 S 3 S Ryd( 4S) 0.01573 0.40281 39 S 3 S Ryd( 5S) 0.00003 3.77248 40 S 3 px Cor( 2p) 1.99986 -5.99524 41 S 3 px Val( 3p) 1.12399 -0.26618 42 S 3 px Ryd( 4p) 0.00444 0.32764 43 S 3 py Cor( 2p) 1.99988 -5.99641 44 S 3 py Val( 3p) 1.28339 -0.30561 45 S 3 py Ryd( 4p) 0.00331 0.32488 46 S 3 pz Cor( 2p) 1.99993 -5.99537 47 S 3 pz Val( 3p) 1.44198 -0.30807 48 S 3 pz Ryd( 4p) 0.00405 0.33327 49 S 3 dxy Ryd( 3d) 0.01563 0.79022 50 S 3 dxz Ryd( 3d) 0.00682 0.71240 51 S 3 dyz Ryd( 3d) 0.00833 0.68993 52 S 3 dx2y2 Ryd( 3d) 0.01963 0.79197 53 S 3 dz2 Ryd( 3d) 0.00735 0.79335 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14231 1.99981 4.12604 0.01646 6.14231 S 2 -0.21018 9.99969 6.17154 0.03895 16.21018 S 3 0.35249 9.99904 5.56316 0.08531 15.64751 ======================================================================= * Total * 0.00000 21.99854 15.86074 0.14072 38.00000 Natural Population -------------------------------------------------------- Core 21.99854 ( 99.9934% of 22) Valence 15.86074 ( 99.1296% of 16) Natural Minimal Basis 37.85928 ( 99.6297% of 38) Natural Rydberg Basis 0.14072 ( 0.3703% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.81)2p( 2.32)3p( 0.01)3d( 0.01) S 2 [core]3S( 1.89)3p( 4.28)4S( 0.01)3d( 0.02)4p( 0.01) S 3 [core]3S( 1.71)3p( 3.85)4S( 0.02)3d( 0.06)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 37.81071 0.18929 11 4 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 21.99854 ( 99.993% of 22) Valence Lewis 15.81217 ( 98.826% of 16) ================== ============================ Total Lewis 37.81071 ( 99.502% of 38) ----------------------------------------------------- Valence non-Lewis 0.13790 ( 0.363% of 38) Rydberg non-Lewis 0.05138 ( 0.135% of 38) ================== ============================ Total non-Lewis 0.18929 ( 0.498% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93187) BD ( 1) C 1 - S 2 ( 31.72%) 0.5632* C 1 s( 0.30%)p99.99( 99.42%)d 0.92( 0.27%) -0.0001 -0.0532 -0.0133 0.0005 -0.4641 0.0493 -0.8808 0.0236 0.0000 0.0000 -0.0441 0.0000 0.0000 -0.0256 0.0122 ( 68.28%) 0.8263* S 2 s( 0.77%)p99.99( 98.93%)d 0.40( 0.30%) 0.0000 -0.0002 -0.0845 0.0227 -0.0003 0.0001 0.9933 0.0018 0.0001 -0.0458 -0.0232 0.0000 0.0000 0.0000 -0.0470 0.0000 0.0000 -0.0205 0.0201 2. (1.99523) BD ( 1) C 1 - S 3 ( 28.04%) 0.5295* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0004 0.0000 0.0540 -0.0236 0.0000 0.0000 ( 71.96%) 0.8483* S 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9965 0.0481 0.0000 -0.0543 0.0416 0.0000 0.0000 3. (1.99033) BD ( 2) C 1 - S 3 ( 45.56%) 0.6750* C 1 s( 16.80%)p 4.94( 82.99%)d 0.01( 0.21%) 0.0001 0.4070 -0.0482 -0.0001 0.7951 0.0125 -0.4428 -0.0384 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0264 -0.0252 ( 54.44%) 0.7378* S 3 s( 19.98%)p 3.96( 79.13%)d 0.04( 0.89%) 0.0000 0.0002 0.4379 -0.0895 -0.0028 0.0000 -0.8498 0.0556 0.0001 0.2571 -0.0015 0.0000 0.0000 0.0000 -0.0648 0.0000 0.0000 0.0456 -0.0514 4. (1.97821) BD ( 1) S 2 - S 3 ( 45.97%) 0.6780* S 2 s( 8.91%)p10.13( 90.34%)d 0.08( 0.74%) 0.0000 0.0001 0.2884 -0.0773 0.0002 0.0000 -0.0146 0.0108 0.0000 -0.9473 0.0755 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 -0.0664 -0.0450 ( 54.03%) 0.7351* S 3 s( 11.73%)p 7.43( 87.09%)d 0.10( 1.18%) 0.0000 0.0000 0.3375 -0.0580 0.0040 0.0000 0.4248 -0.0292 0.0001 0.8304 -0.0081 0.0000 0.0000 0.0000 0.0653 0.0000 0.0000 -0.0615 -0.0613 5. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99978) CR ( 2) S 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) S 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99937) CR ( 2) S 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99986) CR ( 3) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99988) CR ( 4) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99993) CR ( 5) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99486) LP ( 1) C 1 s( 83.10%)p 0.20( 16.88%)d 0.00( 0.02%) 0.0000 0.9115 0.0097 0.0000 -0.3833 0.0119 0.1474 0.0007 0.0000 0.0000 0.0075 0.0000 0.0000 -0.0079 0.0068 17. (1.99880) LP ( 1) S 2 s( 90.88%)p 0.10( 9.12%)d 0.00( 0.01%) 0.0000 0.0000 0.9532 0.0105 0.0000 0.0000 0.0940 0.0000 0.0000 0.2869 -0.0065 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0068 -0.0010 18. (1.93363) LP ( 2) S 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0314 0.0000 -0.0056 -0.0287 0.0000 0.0000 19. (1.98924) LP ( 1) S 3 s( 69.36%)p 0.44( 30.59%)d 0.00( 0.06%) 0.0000 -0.0001 0.8319 0.0382 0.0000 0.0001 0.2785 0.0028 -0.0001 -0.4775 -0.0181 0.0000 0.0000 0.0000 0.0153 0.0000 0.0000 0.0046 0.0178 20. (0.00264) RY*( 1) C 1 s( 1.78%)p50.69( 90.18%)d 4.52( 8.05%) 0.0000 0.0121 0.1322 0.0126 -0.0086 -0.9302 -0.0434 -0.1859 0.0000 0.0000 -0.0669 0.0000 0.0000 -0.2722 0.0433 21. (0.00211) RY*( 2) C 1 s( 1.06%)p92.07( 97.50%)d 1.36( 1.44%) 0.0000 -0.0175 0.0966 -0.0310 -0.0292 0.2391 0.0080 -0.9575 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.1099 -0.0152 22. (0.00023) RY*( 3) C 1 s( 0.00%)p 1.00( 43.09%)d 1.32( 56.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0244 0.6560 0.0000 0.6353 0.4068 0.0000 0.0000 23. (0.00006) RY*( 4) C 1 s( 40.75%)p 0.02( 0.73%)d 1.44( 58.52%) 24. (0.00001) RY*( 5) C 1 s( 55.80%)p 0.06( 3.50%)d 0.73( 40.71%) 25. (0.00000) RY*( 6) C 1 s( 99.84%)p 0.00( 0.11%)d 0.00( 0.05%) 26. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 48.50%)d 1.06( 51.50%) 27. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 8.76%)d10.42( 91.24%) 28. (0.00000) RY*( 9) C 1 s( 0.32%)p26.12( 8.44%)d99.99( 91.24%) 29. (0.00001) RY*(10) C 1 s( 0.26%)p 0.99( 0.25%)d99.99( 99.49%) 30. (0.00816) RY*( 1) S 2 s( 38.69%)p 1.15( 44.30%)d 0.44( 17.02%) 0.0000 0.0000 0.0192 0.6217 0.0036 0.0000 -0.0409 -0.6187 0.0000 -0.0809 -0.2281 0.0000 0.0000 0.0000 -0.4108 0.0000 0.0000 -0.0369 0.0063 31. (0.00478) RY*( 2) S 2 s( 0.00%)p 1.00( 45.59%)d 1.19( 54.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.6752 0.0000 0.3267 0.6613 0.0000 0.0000 32. (0.00094) RY*( 3) S 2 s( 4.91%)p 7.52( 36.89%)d11.86( 58.20%) 0.0000 0.0000 0.0190 0.2205 -0.0086 0.0000 -0.0010 0.3220 0.0000 -0.0996 -0.5053 0.0000 0.0000 0.0000 0.0818 0.0000 0.0000 0.7585 0.0066 33. (0.00015) RY*( 4) S 2 s( 22.39%)p 1.97( 44.06%)d 1.50( 33.55%) 0.0000 0.0000 -0.0107 0.4731 -0.0011 0.0000 0.0355 -0.0558 0.0000 0.0172 0.6602 0.0000 0.0000 0.0000 0.3953 0.0000 0.0000 0.2886 -0.3097 34. (0.00001) RY*( 5) S 2 s( 31.91%)p 1.32( 42.07%)d 0.82( 26.01%) 35. (0.00001) RY*( 6) S 2 s( 0.43%)p58.09( 25.09%)d99.99( 74.48%) 36. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 37. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 35.54%)d 1.81( 64.46%) 38. (0.00000) RY*( 9) S 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 39. (0.00001) RY*(10) S 2 s( 1.12%)p 8.22( 9.19%)d80.20( 89.69%) 40. (0.02061) RY*( 1) S 3 s( 0.39%)p28.59( 11.05%)d99.99( 88.56%) 0.0000 0.0000 0.0043 0.0613 -0.0095 0.0000 0.0030 0.0027 0.0000 0.0034 -0.3324 0.0000 0.0000 0.0000 -0.6325 0.0000 0.0000 -0.6904 0.0949 41. (0.00949) RY*( 2) S 3 s( 0.00%)p 1.00( 11.48%)d 7.71( 88.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 -0.3384 0.0000 0.5931 0.7303 0.0000 0.0000 42. (0.00133) RY*( 3) S 3 s( 28.53%)p 0.15( 4.40%)d 2.35( 67.07%) 0.0000 0.0000 0.0158 0.5318 -0.0477 0.0000 0.0656 0.1550 0.0000 0.0925 0.0843 0.0000 0.0000 0.0000 -0.5992 0.0000 0.0000 0.5583 0.0042 43. (0.00063) RY*( 4) S 3 s( 60.81%)p 0.33( 20.20%)d 0.31( 18.99%) 0.0000 0.0000 0.0288 0.7780 -0.0444 0.0000 -0.1207 -0.4179 0.0000 0.0424 0.1050 0.0000 0.0000 0.0000 0.3280 0.0000 0.0000 -0.2861 -0.0213 44. (0.00013) RY*( 5) S 3 s( 1.07%)p33.40( 35.66%)d59.27( 63.27%) 0.0000 0.0000 -0.0328 0.0842 -0.0501 0.0000 0.0100 0.0431 0.0000 -0.0472 -0.5936 0.0000 0.0000 0.0000 0.0903 0.0000 0.0000 0.1034 -0.7835 45. (0.00006) RY*( 6) S 3 s( 5.04%)p15.80( 79.66%)d 3.03( 15.29%) 46. (0.00000) RY*( 7) S 3 s( 0.00%)p 1.00( 13.63%)d 6.34( 86.37%) 47. (0.00000) RY*( 8) S 3 s( 3.42%)p15.26( 52.13%)d13.02( 44.46%) 48. (0.00000) RY*( 9) S 3 s( 0.00%)p 1.00( 75.36%)d 0.33( 24.64%) 49. (0.00000) RY*(10) S 3 s( 99.69%)p 0.00( 0.09%)d 0.00( 0.22%) 50. (0.03117) BD*( 1) C 1 - S 2 ( 68.28%) 0.8263* C 1 s( 0.30%)p99.99( 99.42%)d 0.92( 0.27%) -0.0001 -0.0532 -0.0133 0.0005 -0.4641 0.0493 -0.8808 0.0236 0.0000 0.0000 -0.0441 0.0000 0.0000 -0.0256 0.0122 ( 31.72%) -0.5632* S 2 s( 0.77%)p99.99( 98.93%)d 0.40( 0.30%) 0.0000 -0.0002 -0.0845 0.0227 -0.0003 0.0001 0.9933 0.0018 0.0001 -0.0458 -0.0232 0.0000 0.0000 0.0000 -0.0470 0.0000 0.0000 -0.0205 0.0201 51. (0.05671) BD*( 1) C 1 - S 3 ( 71.96%) 0.8483* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0004 0.0000 0.0540 -0.0236 0.0000 0.0000 ( 28.04%) -0.5295* S 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9965 0.0481 0.0000 -0.0543 0.0416 0.0000 0.0000 52. (0.00251) BD*( 2) C 1 - S 3 ( 54.44%) 0.7378* C 1 s( 16.80%)p 4.94( 82.99%)d 0.01( 0.21%) 0.0001 0.4070 -0.0482 -0.0001 0.7951 0.0125 -0.4428 -0.0384 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0264 -0.0252 ( 45.56%) -0.6750* S 3 s( 19.98%)p 3.96( 79.13%)d 0.04( 0.89%) 0.0000 0.0002 0.4379 -0.0895 -0.0028 0.0000 -0.8498 0.0556 0.0001 0.2571 -0.0015 0.0000 0.0000 0.0000 -0.0648 0.0000 0.0000 0.0456 -0.0514 53. (0.04752) BD*( 1) S 2 - S 3 ( 54.03%) 0.7351* S 2 s( 8.91%)p10.13( 90.34%)d 0.08( 0.74%) 0.0000 0.0001 0.2884 -0.0773 0.0002 0.0000 -0.0146 0.0108 0.0000 -0.9473 0.0755 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 -0.0664 -0.0450 ( 45.97%) -0.6780* S 3 s( 11.73%)p 7.43( 87.09%)d 0.10( 1.18%) 0.0000 0.0000 0.3375 -0.0580 0.0040 0.0000 0.4248 -0.0292 0.0001 0.8304 -0.0081 0.0000 0.0000 0.0000 0.0653 0.0000 0.0000 -0.0615 -0.0613 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - S 2 90.0 29.7 90.0 64.2 34.5 90.0 176.0 33.7 2. BD ( 1) C 1 - S 3 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - S 3 90.0 335.0 90.0 329.2 5.8 90.0 162.2 7.2 4. BD ( 1) S 2 - S 3 90.0 253.3 90.0 269.7 16.4 90.0 64.3 9.0 18. LP ( 2) S 2 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) S 3 -- -- 90.0 299.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - S 2 / 30. RY*( 1) S 2 0.75 0.75 0.021 1. BD ( 1) C 1 - S 2 / 32. RY*( 3) S 2 0.67 0.94 0.023 1. BD ( 1) C 1 - S 2 / 40. RY*( 1) S 3 12.96 0.94 0.100 1. BD ( 1) C 1 - S 2 / 52. BD*( 2) C 1 - S 3 1.23 0.54 0.023 1. BD ( 1) C 1 - S 2 / 53. BD*( 1) S 2 - S 3 13.48 0.39 0.065 2. BD ( 1) C 1 - S 3 / 31. RY*( 2) S 2 2.79 0.94 0.046 3. BD ( 2) C 1 - S 3 / 30. RY*( 1) S 2 1.93 1.17 0.043 3. BD ( 2) C 1 - S 3 / 50. BD*( 1) C 1 - S 2 1.70 0.64 0.030 4. BD ( 1) S 2 - S 3 / 21. RY*( 2) C 1 1.55 1.23 0.039 4. BD ( 1) S 2 - S 3 / 50. BD*( 1) C 1 - S 2 3.20 0.55 0.037 5. CR ( 1) C 1 / 43. RY*( 4) S 3 0.81 10.69 0.083 12. CR ( 2) S 3 / 20. RY*( 1) C 1 1.57 9.50 0.109 12. CR ( 2) S 3 / 21. RY*( 2) C 1 1.34 9.44 0.100 16. LP ( 1) C 1 / 42. RY*( 3) S 3 0.74 1.24 0.027 17. LP ( 1) S 2 / 50. BD*( 1) C 1 - S 2 0.65 0.63 0.018 18. LP ( 2) S 2 / 41. RY*( 2) S 3 4.95 0.90 0.060 18. LP ( 2) S 2 / 51. BD*( 1) C 1 - S 3 5.95 0.16 0.028 19. LP ( 1) S 3 / 20. RY*( 1) C 1 1.67 1.39 0.043 19. LP ( 1) S 3 / 21. RY*( 2) C 1 1.07 1.32 0.034 19. LP ( 1) S 3 / 30. RY*( 1) S 2 0.71 1.17 0.026 19. LP ( 1) S 3 / 50. BD*( 1) C 1 - S 2 1.17 0.64 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CS2) 1. BD ( 1) C 1 - S 2 1.93187 -0.31939 53(g),40(v),52(g),30(g) 32(g) 2. BD ( 1) C 1 - S 3 1.99523 -0.37648 31(v) 3. BD ( 2) C 1 - S 3 1.99033 -0.74466 30(v),50(g) 4. BD ( 1) S 2 - S 3 1.97821 -0.64875 50(g),21(v) 5. CR ( 1) C 1 1.99981 -10.21901 43(v) 6. CR ( 1) S 2 2.00000 -88.13339 7. CR ( 2) S 2 1.99978 -8.57648 8. CR ( 3) S 2 1.99997 -5.92332 9. CR ( 4) S 2 1.99995 -5.92653 10. CR ( 5) S 2 1.99999 -5.91532 11. CR ( 1) S 3 2.00000 -87.91222 12. CR ( 2) S 3 1.99937 -8.84929 20(v),21(v) 13. CR ( 3) S 3 1.99986 -5.99522 14. CR ( 4) S 3 1.99988 -5.99639 15. CR ( 5) S 3 1.99993 -5.99536 16. LP ( 1) C 1 1.99486 -0.51787 42(v) 17. LP ( 1) S 2 1.99880 -0.73244 50(g) 18. LP ( 2) S 2 1.93363 -0.26513 51(v),41(v) 19. LP ( 1) S 3 1.98924 -0.73727 20(v),50(v),21(v),30(v) 20. RY*( 1) C 1 0.00264 0.64971 21. RY*( 2) C 1 0.00211 0.58574 22. RY*( 3) C 1 0.00023 1.16434 23. RY*( 4) C 1 0.00006 1.35894 24. RY*( 5) C 1 0.00001 1.50904 25. RY*( 6) C 1 0.00000 3.95166 26. RY*( 7) C 1 0.00000 1.20805 27. RY*( 8) C 1 0.00000 1.58731 28. RY*( 9) C 1 0.00000 1.81378 29. RY*( 10) C 1 0.00001 1.80054 30. RY*( 1) S 2 0.00816 0.42948 31. RY*( 2) S 2 0.00478 0.56008 32. RY*( 3) S 2 0.00094 0.61618 33. RY*( 4) S 2 0.00015 0.56316 34. RY*( 5) S 2 0.00001 0.57068 35. RY*( 6) S 2 0.00001 0.78919 36. RY*( 7) S 2 0.00000 0.71159 37. RY*( 8) S 2 0.00000 0.67406 38. RY*( 9) S 2 0.00000 3.86467 39. RY*( 10) S 2 0.00001 0.84179 40. RY*( 1) S 3 0.02061 0.61916 41. RY*( 2) S 3 0.00949 0.63321 42. RY*( 3) S 3 0.00133 0.71865 43. RY*( 4) S 3 0.00063 0.46746 44. RY*( 5) S 3 0.00013 0.54920 45. RY*( 6) S 3 0.00006 0.51213 46. RY*( 7) S 3 0.00000 0.70659 47. RY*( 8) S 3 0.00000 0.60443 48. RY*( 9) S 3 0.00000 0.39665 49. RY*( 10) S 3 0.00000 3.69916 50. BD*( 1) C 1 - S 2 0.03117 -0.10083 51. BD*( 1) C 1 - S 3 0.05671 -0.10247 52. BD*( 2) C 1 - S 3 0.00251 0.21918 53. BD*( 1) S 2 - S 3 0.04752 0.06824 ------------------------------- Total Lewis 37.81071 ( 99.5019%) Valence non-Lewis 0.13790 ( 0.3629%) Rydberg non-Lewis 0.05138 ( 0.1352%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-002|FOpt|RB3LYP|6-31G(d,p)|C1S2|HT4218| 08-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||CS2 Optimisation||0,1|C,-1.1610805577,0 .,-0.2907465382|S,0.7487336856,0.,1.0901106038|S,0.3937071721,0.,-0.82 21603056||Version=EM64W-G09RevD.01|State=1-A'|HF=-834.3211577|RMSD=3.1 90e-009|RMSF=2.834e-002|Dipole=0.3929621,0.,-0.7973685|Quadrupole=-1.1 317485,-0.0654542,1.1972027,0.,0.2836473,0.|PG=CS [SG(C1S2)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 11:13:05 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" ---------------- CS2 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1610805577,0.,-0.2907465382 S,0,0.7487336856,0.,1.0901106038 S,0,0.3937071721,0.,-0.8221603056 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3567 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6431 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-2,-1) 305.2619 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-1,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161081 0.000000 -0.290747 2 16 0 0.748734 0.000000 1.090111 3 16 0 0.393707 0.000000 -0.822160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 2.356726 0.000000 3 S 1.643096 1.944948 0.000000 Stoichiometry CS2 Framework group CS[SG(CS2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488747 -0.198975 0.000000 2 16 0 0.558280 0.968859 0.000000 3 16 0 0.000000 -0.894243 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6958534 7.2903604 5.4567523 Standard basis: 6-31G(d,p) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 122.1255228854 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 53 RedAO= T EigKep= 1.69D-02 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "H:\1styearlab\htrant_cs2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1931403. 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) = -834.321157742 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 53 NOA= 19 NOB= 19 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1901787. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 5.38D-15 8.33D-09 XBig12= 1.70D+02 7.68D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.38D-15 8.33D-09 XBig12= 8.98D+01 3.65D+00. 9 vectors produced by pass 2 Test12= 5.38D-15 8.33D-09 XBig12= 3.36D+00 7.32D-01. 9 vectors produced by pass 3 Test12= 5.38D-15 8.33D-09 XBig12= 6.82D-02 9.39D-02. 9 vectors produced by pass 4 Test12= 5.38D-15 8.33D-09 XBig12= 1.20D-03 1.12D-02. 9 vectors produced by pass 5 Test12= 5.38D-15 8.33D-09 XBig12= 3.46D-06 4.33D-04. 8 vectors produced by pass 6 Test12= 5.38D-15 8.33D-09 XBig12= 4.58D-09 2.50D-05. 3 vectors produced by pass 7 Test12= 5.38D-15 8.33D-09 XBig12= 4.63D-12 7.19D-07. 1 vectors produced by pass 8 Test12= 5.38D-15 8.33D-09 XBig12= 5.70D-15 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 66 with 9 vectors. Isotropic polarizability for W= 0.000000 38.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.97469 -88.89891 -10.31784 -8.04006 -7.96338 Alpha occ. eigenvalues -- -6.00225 -5.99931 -5.99864 -5.93085 -5.92265 Alpha occ. eigenvalues -- -5.91642 -0.91736 -0.68611 -0.56829 -0.42159 Alpha occ. eigenvalues -- -0.40651 -0.33898 -0.29188 -0.24223 Alpha virt. eigenvalues -- -0.11926 -0.11389 -0.03818 0.05733 0.24103 Alpha virt. eigenvalues -- 0.26550 0.31794 0.32508 0.35475 0.37170 Alpha virt. eigenvalues -- 0.38105 0.45131 0.53521 0.54117 0.55052 Alpha virt. eigenvalues -- 0.56954 0.64444 0.70261 0.72550 0.75615 Alpha virt. eigenvalues -- 0.78216 0.84434 0.92358 0.98239 1.07975 Alpha virt. eigenvalues -- 1.23520 1.65751 1.69895 1.80061 1.82198 Alpha virt. eigenvalues -- 2.25370 3.77658 3.89150 4.02644 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.97469 -88.89891 -10.31784 -8.04006 -7.96338 1 1 C 1S 0.00004 0.00000 0.99300 -0.00029 -0.00002 2 2S 0.00022 -0.00009 0.04748 -0.00051 0.00013 3 2PX 0.00004 0.00001 0.00252 -0.00064 0.00013 4 2PY -0.00003 0.00003 -0.00065 0.00042 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00038 -0.00003 -0.01045 0.00342 0.00034 7 3PX 0.00003 0.00008 -0.00339 -0.00009 -0.00036 8 3PY 0.00005 -0.00011 0.00089 -0.00049 0.00105 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00010 0.00011 -0.00900 -0.00063 -0.00030 11 4YY 0.00002 0.00004 -0.00922 -0.00030 -0.00005 12 4ZZ 0.00003 0.00001 -0.00927 -0.00004 0.00002 13 4XY 0.00009 0.00005 -0.00021 0.00012 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S -0.00009 0.99611 -0.00001 -0.00016 -0.27973 17 2S 0.00001 0.01486 -0.00004 0.00040 1.02199 18 2PX 0.00000 -0.00004 0.00004 -0.00005 -0.00352 19 2PY 0.00001 -0.00008 0.00000 -0.00019 -0.00722 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00025 -0.02416 -0.00051 -0.00038 0.07929 22 3PX -0.00005 0.00006 -0.00018 0.00024 -0.00076 23 3PY -0.00019 0.00011 0.00002 0.00107 -0.00167 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S -0.00077 0.00336 0.00075 0.00678 -0.01982 26 4PX 0.00011 -0.00016 -0.00059 -0.00106 0.00169 27 4PY 0.00036 -0.00039 -0.00021 -0.00341 0.00381 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX -0.00001 0.00848 0.00031 -0.00034 -0.01777 30 5YY 0.00004 0.00847 -0.00003 -0.00115 -0.01724 31 5ZZ -0.00002 0.00847 -0.00009 -0.00019 -0.01819 32 5XY 0.00001 0.00000 0.00017 -0.00030 0.00031 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.99611 0.00011 -0.00001 -0.27971 0.00012 36 2S 0.01486 0.00001 0.00004 1.02200 -0.00061 37 2PX -0.00001 -0.00001 -0.00008 -0.00074 0.00010 38 2PY 0.00008 0.00000 0.00005 0.00667 0.00019 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.02424 0.00026 0.00044 0.07977 -0.00040 41 3PX -0.00001 0.00010 0.00018 -0.00054 -0.00056 42 3PY -0.00011 0.00016 -0.00016 0.00191 -0.00108 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S 0.00352 -0.00079 0.00382 -0.02219 0.00637 45 4PX -0.00003 -0.00009 -0.00226 0.00059 0.00078 46 4PY 0.00044 -0.00033 0.00103 -0.00486 0.00280 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XX 0.00853 -0.00003 -0.00066 -0.01734 -0.00014 49 5YY 0.00849 0.00002 -0.00029 -0.01743 -0.00125 50 5ZZ 0.00848 -0.00002 -0.00012 -0.01778 -0.00013 51 5XY -0.00001 0.00003 0.00029 -0.00015 -0.00035 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.00225 -5.99931 -5.99864 -5.93085 -5.92265 1 1 C 1S 0.00005 0.00027 0.00000 -0.00008 -0.00013 2 2S -0.00033 -0.00050 0.00000 -0.00048 -0.00060 3 2PX 0.00013 0.00132 0.00000 -0.00036 -0.00033 4 2PY -0.00067 -0.00058 0.00000 -0.00011 0.00013 5 2PZ 0.00000 0.00000 -0.00045 0.00000 0.00000 6 3S 0.00201 0.00316 0.00000 -0.00017 0.00245 7 3PX 0.00217 0.00377 0.00000 0.00071 0.00181 8 3PY 0.00025 -0.00124 0.00000 -0.00024 -0.00133 9 3PZ 0.00000 0.00000 0.00074 0.00000 0.00000 10 4XX -0.00002 0.00146 0.00000 0.00014 0.00013 11 4YY 0.00040 -0.00011 0.00000 -0.00003 -0.00031 12 4ZZ -0.00015 -0.00025 0.00000 -0.00041 -0.00040 13 4XY -0.00075 -0.00057 0.00000 0.00015 0.00008 14 4XZ 0.00000 0.00000 -0.00061 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00024 0.00000 0.00000 16 2 S 1S 0.00004 -0.00003 0.00000 -0.00244 0.00020 17 2S -0.00012 0.00010 0.00000 0.00910 -0.00074 18 2PX -0.00099 0.00068 0.00000 0.49855 0.85645 19 2PY -0.00324 0.00159 0.00000 0.85583 -0.49876 20 2PZ 0.00000 0.00000 0.00010 0.00000 0.00000 21 3S 0.00133 -0.00076 0.00000 -0.00140 0.00016 22 3PX 0.00033 -0.00052 0.00000 0.01589 0.02564 23 3PY 0.00179 -0.00083 0.00000 0.02768 -0.01518 24 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 25 4S 0.00257 0.00002 0.00000 0.00101 0.00012 26 4PX 0.00081 0.00114 0.00000 -0.00479 -0.00787 27 4PY -0.00093 -0.00060 0.00000 -0.00840 0.00442 28 4PZ 0.00000 0.00000 0.00132 0.00000 0.00000 29 5XX -0.00034 0.00020 0.00000 0.00039 -0.00052 30 5YY -0.00237 0.00110 0.00000 -0.00135 0.00070 31 5ZZ 0.00000 0.00015 0.00000 0.00076 -0.00010 32 5XY -0.00074 0.00064 0.00000 -0.00102 -0.00033 33 5XZ 0.00000 0.00000 0.00013 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00034 0.00000 0.00000 35 3 S 1S 0.00138 -0.00155 0.00000 -0.00004 0.00001 36 2S -0.00507 0.00589 0.00000 0.00002 -0.00002 37 2PX 0.66562 0.73358 0.00000 0.00081 -0.00023 38 2PY 0.73368 -0.66555 0.00000 0.00311 -0.00060 39 2PZ 0.00000 0.00000 0.99113 0.00000 0.00000 40 3S 0.00154 0.00065 0.00000 -0.00168 0.00031 41 3PX 0.02137 0.02404 0.00000 0.00078 -0.00018 42 3PY 0.02311 -0.02143 0.00000 0.00198 -0.00061 43 3PZ 0.00000 0.00000 0.02960 0.00000 0.00000 44 4S -0.00354 -0.00419 0.00000 -0.00177 -0.00166 45 4PX -0.00572 -0.00519 0.00000 -0.00029 0.00234 46 4PY -0.00833 0.00442 0.00000 -0.00010 -0.00073 47 4PZ 0.00000 0.00000 -0.00904 0.00000 0.00000 48 5XX -0.00124 -0.00156 0.00000 0.00021 -0.00042 49 5YY 0.00112 -0.00138 0.00000 0.00255 -0.00045 50 5ZZ -0.00049 0.00047 0.00000 -0.00014 0.00004 51 5XY 0.00102 0.00137 0.00000 0.00075 -0.00040 52 5XZ 0.00000 0.00000 -0.00008 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00055 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -5.91642 -0.91736 -0.68611 -0.56829 -0.42159 1 1 C 1S 0.00000 -0.09078 0.10295 0.13231 0.00924 2 2S 0.00000 0.18218 -0.22178 -0.27547 -0.01987 3 2PX 0.00000 0.12911 -0.08933 -0.06145 0.08067 4 2PY 0.00000 -0.03735 0.09681 -0.02094 0.13977 5 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.13088 -0.20754 -0.35949 -0.02830 7 3PX 0.00000 0.03004 -0.02433 -0.04699 0.04528 8 3PY 0.00000 -0.00375 0.02842 -0.00917 0.06766 9 3PZ 0.00036 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.01394 0.00013 0.00107 0.01715 11 4YY 0.00000 -0.00686 0.00535 0.01051 -0.01141 12 4ZZ 0.00000 -0.01108 0.00899 0.01162 -0.00079 13 4XY 0.00000 -0.00555 0.01431 -0.00588 0.01482 14 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.00000 0.03170 0.06316 -0.02494 -0.03089 17 2S 0.00000 -0.14304 -0.28766 0.11477 0.14566 18 2PX 0.00000 0.02426 -0.00562 -0.03197 0.07657 19 2PY 0.00000 0.05374 0.03105 0.04656 0.15515 20 2PZ 0.99133 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.28453 0.60378 -0.24396 -0.30886 22 3PX 0.00000 -0.05594 0.01107 0.08062 -0.19658 23 3PY 0.00000 -0.12233 -0.08162 -0.11311 -0.39639 24 3PZ 0.02892 0.00000 0.00000 0.00000 0.00000 25 4S 0.00000 0.05842 0.24911 -0.15463 -0.27065 26 4PX 0.00000 0.00138 0.00216 0.02474 -0.05838 27 4PY 0.00000 0.00170 -0.01798 -0.00740 -0.09109 28 4PZ -0.00853 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00000 -0.00305 -0.01378 -0.02192 0.00011 30 5YY 0.00000 0.02798 0.02069 0.03069 0.04507 31 5ZZ 0.00000 -0.01754 -0.01683 0.00181 -0.01367 32 5XY 0.00000 0.02193 0.00375 -0.01351 0.03163 33 5XZ -0.00025 0.00000 0.00000 0.00000 0.00000 34 5YZ -0.00062 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.00000 0.05986 -0.01747 0.04961 -0.00788 36 2S 0.00000 -0.26947 0.07974 -0.22464 0.04097 37 2PX 0.00000 0.03219 -0.10646 -0.11677 -0.04959 38 2PY 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0.00000 0.16973 -0.28858 0.00000 0.00000 5 2PZ 0.22797 0.00000 0.00000 -0.22880 0.52741 6 3S 0.00000 0.52916 0.01088 0.00000 0.00000 7 3PX 0.00000 -0.18386 -0.07111 0.00000 0.00000 8 3PY 0.00000 0.05674 -0.19869 0.00000 0.00000 9 3PZ 0.12466 0.00000 0.00000 -0.16304 0.51112 10 4XX 0.00000 -0.03527 -0.00589 0.00000 0.00000 11 4YY 0.00000 -0.00725 0.00408 0.00000 0.00000 12 4ZZ 0.00000 0.00099 0.00144 0.00000 0.00000 13 4XY 0.00000 0.01544 -0.02315 0.00000 0.00000 14 4XZ 0.02612 0.00000 0.00000 -0.01369 0.01765 15 4YZ -0.00839 0.00000 0.00000 0.01268 -0.00415 16 2 S 1S 0.00000 -0.00587 0.00156 0.00000 0.00000 17 2S 0.00000 0.02231 -0.00600 0.00000 0.00000 18 2PX 0.00000 -0.03457 -0.19815 0.00000 0.00000 19 2PY 0.00000 0.03541 0.09630 0.00000 0.00000 20 2PZ -0.10681 0.00000 0.00000 -0.24493 -0.04359 21 3S 0.00000 -0.07468 0.02031 0.00000 0.00000 22 3PX 0.00000 0.09503 0.52318 0.00000 0.00000 23 3PY 0.00000 -0.08957 -0.25352 0.00000 0.00000 24 3PZ 0.27380 0.00000 0.00000 0.65191 0.11528 25 4S 0.00000 0.01387 -0.02856 0.00000 0.00000 26 4PX 0.00000 0.00664 0.29456 0.00000 0.00000 27 4PY 0.00000 -0.05592 -0.11660 0.00000 0.00000 28 4PZ 0.10938 0.00000 0.00000 0.41835 0.13486 29 5XX 0.00000 -0.00729 -0.02813 0.00000 0.00000 30 5YY 0.00000 0.00705 0.02767 0.00000 0.00000 31 5ZZ 0.00000 -0.00419 -0.00004 0.00000 0.00000 32 5XY 0.00000 -0.02350 -0.01882 0.00000 0.00000 33 5XZ -0.01689 0.00000 0.00000 0.00194 -0.01240 34 5YZ -0.04206 0.00000 0.00000 -0.01146 0.02373 35 3 S 1S 0.00000 -0.00515 -0.01007 0.00000 0.00000 36 2S 0.00000 0.01574 0.04708 0.00000 0.00000 37 2PX 0.00000 -0.15121 0.04056 0.00000 0.00000 38 2PY 0.00000 0.04126 -0.07893 0.00000 0.00000 39 2PZ -0.22012 0.00000 0.00000 0.08779 0.15563 40 3S 0.00000 -0.08116 -0.10803 0.00000 0.00000 41 3PX 0.00000 0.41112 -0.11191 0.00000 0.00000 42 3PY 0.00000 -0.11555 0.21589 0.00000 0.00000 43 3PZ 0.58117 0.00000 0.00000 -0.24077 -0.43633 44 4S 0.00000 0.02960 -0.08529 0.00000 0.00000 45 4PX 0.00000 0.14354 -0.04613 0.00000 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0.01295 49 5YY 0.00000 0.00000 -0.00288 0.01504 50 5ZZ 0.00000 0.00000 -0.00061 -0.00027 0.00351 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 5XY 0.01298 52 5XZ 0.00000 0.00621 53 5YZ 0.00000 0.00000 0.00717 Gross orbital populations: 1 1 1 C 1S 1.99360 2 2S 0.89735 3 2PX 0.60241 4 2PY 0.46407 5 2PZ 0.33870 6 3S 1.11467 7 3PX 0.26419 8 3PY 0.27601 9 3PZ 0.23551 10 4XX -0.01115 11 4YY -0.02061 12 4ZZ -0.02129 13 4XY 0.01117 14 4XZ 0.00725 15 4YZ 0.00197 16 2 S 1S 1.99865 17 2S 1.98878 18 2PX 1.98852 19 2PY 1.98708 20 2PZ 1.99225 21 3S 1.46761 22 3PX 0.89061 23 3PY 0.78068 24 3PZ 1.26627 25 4S 0.57175 26 4PX 0.42433 27 4PY 0.15601 28 4PZ 0.66194 29 5XX -0.00891 30 5YY 0.01976 31 5ZZ -0.02647 32 5XY 0.01359 33 5XZ 0.00163 34 5YZ 0.00915 35 3 S 1S 1.99864 36 2S 1.98854 37 2PX 1.98882 38 2PY 1.98900 39 2PZ 1.98990 40 3S 1.46083 41 3PX 0.96129 42 3PY 1.00578 43 3PZ 1.03039 44 4S 0.45085 45 4PX 0.09720 46 4PY 0.17490 47 4PZ 0.43258 48 5XX 0.01765 49 5YY 0.02360 50 5ZZ -0.01847 51 5XY 0.03897 52 5XZ 0.01549 53 5YZ 0.01696 Condensed to atoms (all electrons): 1 2 3 1 C 5.830523 0.083328 0.240006 2 S 0.083328 16.107901 -0.008023 3 S 0.240006 -0.008023 15.430955 Mulliken charges: 1 1 C -0.153856 2 S -0.183206 3 S 0.337062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.153856 2 S -0.183206 3 S 0.337062 APT charges: 1 1 C 0.190425 2 S -0.200778 3 S 0.010353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.190425 2 S -0.200778 3 S 0.010353 Electronic spatial extent (au): = 236.2328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7754 Y= -2.1222 Z= 0.0000 Tot= 2.2595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1308 YY= -30.2334 ZZ= -31.8142 XY= 0.7071 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4047 YY= 1.4927 ZZ= -0.0880 XY= 0.7071 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1561 YYY= -2.6371 ZZZ= 0.0000 XYY= 1.9368 XXY= -2.3993 XXZ= 0.0000 XZZ= 0.2729 YZZ= -2.7132 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.8870 YYYY= -161.3872 ZZZZ= -39.9499 XXXY= -23.4002 XXXZ= 0.0000 YYYX= -20.0583 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9079 XXZZ= -30.2263 YYZZ= -37.1357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.6943 N-N= 1.221255228854D+02 E-N=-2.224451168998D+03 KE= 8.317524880044D+02 Symmetry A' KE= 7.547064319685D+02 Symmetry A" KE= 7.704605603595D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.974688 120.978228 2 O -88.898905 120.978784 3 O -10.317839 15.891920 4 O -8.040062 18.495207 5 O -7.963383 18.498479 6 O -6.002246 17.505903 7 O -5.999311 17.502642 8 O -5.998637 17.520422 9 O -5.930848 17.501389 10 O -5.922651 17.519141 11 O -5.916419 17.526480 12 O -0.917360 2.216038 13 O -0.686113 2.414514 14 O -0.568292 2.284607 15 O -0.421590 2.108992 16 O -0.406507 1.618183 17 O -0.338979 1.728962 18 O -0.291875 1.728411 19 O -0.242234 1.857944 20 V -0.119264 1.559534 21 V -0.113885 1.745690 22 V -0.038183 2.021185 23 V 0.057335 1.603525 24 V 0.241034 1.326061 25 V 0.265498 1.979887 26 V 0.317935 2.066349 27 V 0.325080 2.349725 28 V 0.354748 2.658769 29 V 0.371701 2.126872 30 V 0.381052 2.238891 31 V 0.451313 2.112799 32 V 0.535213 2.156148 33 V 0.541168 1.973302 34 V 0.550523 2.431893 35 V 0.569538 2.157701 36 V 0.644437 1.997841 37 V 0.702609 2.172396 38 V 0.725497 2.099493 39 V 0.756153 2.708962 40 V 0.782157 2.292872 41 V 0.844338 2.449907 42 V 0.923575 2.520958 43 V 0.982389 2.504916 44 V 1.079751 2.752448 45 V 1.235198 3.184583 46 V 1.657507 2.816914 47 V 1.698945 2.879935 48 V 1.800614 3.094252 49 V 1.821984 3.144469 50 V 2.253699 4.174957 51 V 3.776579 12.886656 52 V 3.891504 11.934806 53 V 4.026444 11.082444 Total kinetic energy from orbitals= 8.317524880044D+02 Exact polarizability: 48.850 10.115 45.028 0.000 0.000 21.255 Approx polarizability: 143.926 35.070 88.890 0.000 0.000 31.918 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CS2 Optimisation Storage needed: 8759 in NPA, 11423 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.21905 2 C 1 S Val( 2S) 1.80733 -0.57194 3 C 1 S Ryd( 3S) 0.00257 0.94432 4 C 1 S Ryd( 4S) 0.00000 3.95995 5 C 1 px Val( 2p) 0.94281 -0.17974 6 C 1 px Ryd( 3p) 0.00391 0.56724 7 C 1 py Val( 2p) 0.77758 -0.16906 8 C 1 py Ryd( 3p) 0.00320 0.58011 9 C 1 pz Val( 2p) 0.59831 -0.17173 10 C 1 pz Ryd( 3p) 0.00010 0.54945 11 C 1 dxy Ryd( 3d) 0.00243 1.93970 12 C 1 dxz Ryd( 3d) 0.00163 1.73632 13 C 1 dyz Ryd( 3d) 0.00044 1.67565 14 C 1 dx2y2 Ryd( 3d) 0.00143 1.87910 15 C 1 dz2 Ryd( 3d) 0.00074 1.80915 16 S 2 S Cor( 1S) 2.00000 -88.13339 17 S 2 S Cor( 2S) 1.99978 -8.57655 18 S 2 S Val( 3S) 1.89129 -0.76532 19 S 2 S Ryd( 4S) 0.00883 0.40936 20 S 2 S Ryd( 5S) 0.00000 3.86514 21 S 2 px Cor( 2p) 1.99997 -5.92334 22 S 2 px Val( 3p) 1.32134 -0.24904 23 S 2 px Ryd( 4p) 0.00333 0.39018 24 S 2 py Cor( 2p) 1.99995 -5.92653 25 S 2 py Val( 3p) 1.02883 -0.24135 26 S 2 py Ryd( 4p) 0.00588 0.36720 27 S 2 pz Cor( 2p) 1.99999 -5.91534 28 S 2 pz Val( 3p) 1.93007 -0.26425 29 S 2 pz Ryd( 4p) 0.00408 0.37990 30 S 2 dxy Ryd( 3d) 0.00459 0.87150 31 S 2 dxz Ryd( 3d) 0.00057 0.77249 32 S 2 dyz Ryd( 3d) 0.00369 0.79249 33 S 2 dx2y2 Ryd( 3d) 0.00601 0.93462 34 S 2 dz2 Ryd( 3d) 0.00198 0.86379 35 S 3 S Cor( 1S) 2.00000 -87.91221 36 S 3 S Cor( 2S) 1.99937 -8.84920 37 S 3 S Val( 3S) 1.71380 -0.83545 38 S 3 S Ryd( 4S) 0.01573 0.40281 39 S 3 S Ryd( 5S) 0.00003 3.77248 40 S 3 px Cor( 2p) 1.99986 -5.99524 41 S 3 px Val( 3p) 1.12399 -0.26617 42 S 3 px Ryd( 4p) 0.00444 0.32764 43 S 3 py Cor( 2p) 1.99988 -5.99641 44 S 3 py Val( 3p) 1.28339 -0.30561 45 S 3 py Ryd( 4p) 0.00331 0.32488 46 S 3 pz Cor( 2p) 1.99993 -5.99537 47 S 3 pz Val( 3p) 1.44198 -0.30807 48 S 3 pz Ryd( 4p) 0.00405 0.33327 49 S 3 dxy Ryd( 3d) 0.01563 0.79022 50 S 3 dxz Ryd( 3d) 0.00682 0.71240 51 S 3 dyz Ryd( 3d) 0.00833 0.68993 52 S 3 dx2y2 Ryd( 3d) 0.01963 0.79197 53 S 3 dz2 Ryd( 3d) 0.00735 0.79335 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14231 1.99981 4.12604 0.01646 6.14231 S 2 -0.21018 9.99969 6.17154 0.03895 16.21018 S 3 0.35249 9.99904 5.56316 0.08531 15.64751 ======================================================================= * Total * 0.00000 21.99854 15.86074 0.14072 38.00000 Natural Population -------------------------------------------------------- Core 21.99854 ( 99.9934% of 22) Valence 15.86074 ( 99.1296% of 16) Natural Minimal Basis 37.85928 ( 99.6297% of 38) Natural Rydberg Basis 0.14072 ( 0.3703% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.81)2p( 2.32)3p( 0.01)3d( 0.01) S 2 [core]3S( 1.89)3p( 4.28)4S( 0.01)3d( 0.02)4p( 0.01) S 3 [core]3S( 1.71)3p( 3.85)4S( 0.02)3d( 0.06)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 37.81071 0.18929 11 4 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 21.99854 ( 99.993% of 22) Valence Lewis 15.81217 ( 98.826% of 16) ================== ============================ Total Lewis 37.81071 ( 99.502% of 38) ----------------------------------------------------- Valence non-Lewis 0.13790 ( 0.363% of 38) Rydberg non-Lewis 0.05138 ( 0.135% of 38) ================== ============================ Total non-Lewis 0.18929 ( 0.498% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93187) BD ( 1) C 1 - S 2 ( 31.72%) 0.5632* C 1 s( 0.30%)p99.99( 99.42%)d 0.92( 0.27%) -0.0001 -0.0532 -0.0133 0.0005 -0.4641 0.0493 -0.8808 0.0236 0.0000 0.0000 -0.0441 0.0000 0.0000 -0.0256 0.0122 ( 68.28%) 0.8263* S 2 s( 0.77%)p99.99( 98.93%)d 0.40( 0.30%) 0.0000 -0.0002 -0.0845 0.0227 -0.0003 0.0001 0.9933 0.0018 0.0001 -0.0458 -0.0232 0.0000 0.0000 0.0000 -0.0470 0.0000 0.0000 -0.0205 0.0201 2. (1.99523) BD ( 1) C 1 - S 3 ( 28.04%) 0.5295* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0004 0.0000 0.0540 -0.0236 0.0000 0.0000 ( 71.96%) 0.8483* S 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9965 0.0481 0.0000 -0.0543 0.0416 0.0000 0.0000 3. (1.99033) BD ( 2) C 1 - S 3 ( 45.56%) 0.6750* C 1 s( 16.80%)p 4.94( 82.99%)d 0.01( 0.21%) 0.0001 0.4070 -0.0482 -0.0001 0.7951 0.0125 -0.4428 -0.0384 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0264 -0.0252 ( 54.44%) 0.7378* S 3 s( 19.98%)p 3.96( 79.13%)d 0.04( 0.89%) 0.0000 0.0002 0.4379 -0.0895 -0.0028 0.0000 -0.8498 0.0556 0.0001 0.2571 -0.0015 0.0000 0.0000 0.0000 -0.0648 0.0000 0.0000 0.0456 -0.0514 4. (1.97821) BD ( 1) S 2 - S 3 ( 45.97%) 0.6780* S 2 s( 8.91%)p10.13( 90.34%)d 0.08( 0.74%) 0.0000 0.0001 0.2884 -0.0773 0.0002 0.0000 -0.0146 0.0108 0.0000 -0.9473 0.0755 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 -0.0664 -0.0450 ( 54.03%) 0.7351* S 3 s( 11.73%)p 7.43( 87.09%)d 0.10( 1.18%) 0.0000 0.0000 0.3375 -0.0580 0.0040 0.0000 0.4248 -0.0292 0.0001 0.8304 -0.0081 0.0000 0.0000 0.0000 0.0653 0.0000 0.0000 -0.0615 -0.0613 5. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99978) CR ( 2) S 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) S 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99937) CR ( 2) S 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99986) CR ( 3) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99988) CR ( 4) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99993) CR ( 5) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99486) LP ( 1) C 1 s( 83.10%)p 0.20( 16.88%)d 0.00( 0.02%) 0.0000 0.9115 0.0097 0.0000 -0.3833 0.0119 0.1474 0.0007 0.0000 0.0000 0.0075 0.0000 0.0000 -0.0079 0.0068 17. (1.99880) LP ( 1) S 2 s( 90.88%)p 0.10( 9.12%)d 0.00( 0.01%) 0.0000 0.0000 0.9532 0.0105 0.0000 0.0000 0.0940 0.0000 0.0000 0.2869 -0.0065 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0068 -0.0010 18. (1.93363) LP ( 2) S 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0314 0.0000 -0.0056 -0.0287 0.0000 0.0000 19. (1.98924) LP ( 1) S 3 s( 69.36%)p 0.44( 30.59%)d 0.00( 0.06%) 0.0000 -0.0001 0.8319 0.0382 0.0000 0.0001 0.2785 0.0028 -0.0001 -0.4775 -0.0181 0.0000 0.0000 0.0000 0.0153 0.0000 0.0000 0.0046 0.0178 20. (0.00264) RY*( 1) C 1 s( 1.78%)p50.69( 90.18%)d 4.52( 8.05%) 0.0000 0.0121 0.1322 0.0126 -0.0086 -0.9302 -0.0434 -0.1859 0.0000 0.0000 -0.0669 0.0000 0.0000 -0.2722 0.0433 21. (0.00211) RY*( 2) C 1 s( 1.06%)p92.07( 97.50%)d 1.36( 1.44%) 0.0000 -0.0175 0.0966 -0.0310 -0.0292 0.2391 0.0080 -0.9575 0.0000 0.0000 -0.0461 0.0000 0.0000 -0.1099 -0.0152 22. (0.00023) RY*( 3) C 1 s( 0.00%)p 1.00( 43.09%)d 1.32( 56.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0244 0.6560 0.0000 0.6353 0.4068 0.0000 0.0000 23. (0.00006) RY*( 4) C 1 s( 40.75%)p 0.02( 0.73%)d 1.44( 58.52%) 24. (0.00001) RY*( 5) C 1 s( 55.80%)p 0.06( 3.50%)d 0.73( 40.71%) 25. (0.00000) RY*( 6) C 1 s( 99.84%)p 0.00( 0.11%)d 0.00( 0.05%) 26. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 48.50%)d 1.06( 51.50%) 27. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 8.76%)d10.42( 91.24%) 28. (0.00000) RY*( 9) C 1 s( 0.32%)p26.12( 8.44%)d99.99( 91.24%) 29. (0.00001) RY*(10) C 1 s( 0.26%)p 0.99( 0.25%)d99.99( 99.49%) 30. (0.00816) RY*( 1) S 2 s( 38.69%)p 1.15( 44.30%)d 0.44( 17.02%) 0.0000 0.0000 0.0192 0.6217 0.0036 0.0000 -0.0409 -0.6187 0.0000 -0.0809 -0.2281 0.0000 0.0000 0.0000 -0.4108 0.0000 0.0000 -0.0369 0.0063 31. (0.00478) RY*( 2) S 2 s( 0.00%)p 1.00( 45.59%)d 1.19( 54.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.6752 0.0000 0.3267 0.6613 0.0000 0.0000 32. (0.00094) RY*( 3) S 2 s( 4.91%)p 7.52( 36.89%)d11.86( 58.20%) 0.0000 0.0000 0.0190 0.2205 -0.0086 0.0000 -0.0010 0.3220 0.0000 -0.0996 -0.5053 0.0000 0.0000 0.0000 0.0818 0.0000 0.0000 0.7585 0.0066 33. (0.00015) RY*( 4) S 2 s( 22.39%)p 1.97( 44.06%)d 1.50( 33.55%) 0.0000 0.0000 -0.0107 0.4731 -0.0011 0.0000 0.0355 -0.0558 0.0000 0.0172 0.6602 0.0000 0.0000 0.0000 0.3953 0.0000 0.0000 0.2886 -0.3097 34. (0.00001) RY*( 5) S 2 s( 31.91%)p 1.32( 42.07%)d 0.82( 26.01%) 35. (0.00001) RY*( 6) S 2 s( 0.43%)p58.09( 25.09%)d99.99( 74.48%) 36. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 37. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 35.54%)d 1.81( 64.46%) 38. (0.00000) RY*( 9) S 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 39. (0.00001) RY*(10) S 2 s( 1.12%)p 8.22( 9.19%)d80.20( 89.69%) 40. (0.02061) RY*( 1) S 3 s( 0.39%)p28.59( 11.05%)d99.99( 88.56%) 0.0000 0.0000 0.0043 0.0613 -0.0095 0.0000 0.0030 0.0027 0.0000 0.0034 -0.3324 0.0000 0.0000 0.0000 -0.6325 0.0000 0.0000 -0.6904 0.0949 41. (0.00949) RY*( 2) S 3 s( 0.00%)p 1.00( 11.48%)d 7.71( 88.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 -0.3384 0.0000 0.5931 0.7303 0.0000 0.0000 42. (0.00133) RY*( 3) S 3 s( 28.53%)p 0.15( 4.40%)d 2.35( 67.07%) 0.0000 0.0000 0.0158 0.5318 -0.0477 0.0000 0.0656 0.1550 0.0000 0.0925 0.0843 0.0000 0.0000 0.0000 -0.5992 0.0000 0.0000 0.5583 0.0042 43. (0.00063) RY*( 4) S 3 s( 60.81%)p 0.33( 20.20%)d 0.31( 18.99%) 0.0000 0.0000 0.0288 0.7780 -0.0444 0.0000 -0.1207 -0.4179 0.0000 0.0424 0.1050 0.0000 0.0000 0.0000 0.3280 0.0000 0.0000 -0.2861 -0.0213 44. (0.00013) RY*( 5) S 3 s( 1.07%)p33.40( 35.66%)d59.27( 63.27%) 0.0000 0.0000 -0.0328 0.0842 -0.0501 0.0000 0.0100 0.0431 0.0000 -0.0472 -0.5936 0.0000 0.0000 0.0000 0.0903 0.0000 0.0000 0.1034 -0.7835 45. (0.00006) RY*( 6) S 3 s( 5.04%)p15.80( 79.66%)d 3.03( 15.29%) 46. (0.00000) RY*( 7) S 3 s( 0.00%)p 1.00( 13.63%)d 6.34( 86.37%) 47. (0.00000) RY*( 8) S 3 s( 3.42%)p15.26( 52.13%)d13.02( 44.46%) 48. (0.00000) RY*( 9) S 3 s( 0.00%)p 1.00( 75.36%)d 0.33( 24.64%) 49. (0.00000) RY*(10) S 3 s( 99.69%)p 0.00( 0.09%)d 0.00( 0.22%) 50. (0.03117) BD*( 1) C 1 - S 2 ( 68.28%) 0.8263* C 1 s( 0.30%)p99.99( 99.42%)d 0.92( 0.27%) -0.0001 -0.0532 -0.0133 0.0005 -0.4641 0.0493 -0.8808 0.0236 0.0000 0.0000 -0.0441 0.0000 0.0000 -0.0256 0.0122 ( 31.72%) -0.5632* S 2 s( 0.77%)p99.99( 98.93%)d 0.40( 0.30%) 0.0000 -0.0002 -0.0845 0.0227 -0.0003 0.0001 0.9933 0.0018 0.0001 -0.0458 -0.0232 0.0000 0.0000 0.0000 -0.0470 0.0000 0.0000 -0.0205 0.0201 51. (0.05671) BD*( 1) C 1 - S 3 ( 71.96%) 0.8483* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0004 0.0000 0.0540 -0.0236 0.0000 0.0000 ( 28.04%) -0.5295* S 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9965 0.0481 0.0000 -0.0543 0.0416 0.0000 0.0000 52. (0.00251) BD*( 2) C 1 - S 3 ( 54.44%) 0.7378* C 1 s( 16.80%)p 4.94( 82.99%)d 0.01( 0.21%) 0.0001 0.4070 -0.0482 -0.0001 0.7951 0.0125 -0.4428 -0.0384 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0264 -0.0252 ( 45.56%) -0.6750* S 3 s( 19.98%)p 3.96( 79.13%)d 0.04( 0.89%) 0.0000 0.0002 0.4379 -0.0895 -0.0028 0.0000 -0.8498 0.0556 0.0001 0.2571 -0.0015 0.0000 0.0000 0.0000 -0.0648 0.0000 0.0000 0.0456 -0.0514 53. (0.04752) BD*( 1) S 2 - S 3 ( 54.03%) 0.7351* S 2 s( 8.91%)p10.13( 90.34%)d 0.08( 0.74%) 0.0000 0.0001 0.2884 -0.0773 0.0002 0.0000 -0.0146 0.0108 0.0000 -0.9473 0.0755 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 -0.0664 -0.0450 ( 45.97%) -0.6780* S 3 s( 11.73%)p 7.43( 87.09%)d 0.10( 1.18%) 0.0000 0.0000 0.3375 -0.0580 0.0040 0.0000 0.4248 -0.0292 0.0001 0.8304 -0.0081 0.0000 0.0000 0.0000 0.0653 0.0000 0.0000 -0.0615 -0.0613 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - S 2 90.0 29.7 90.0 64.2 34.5 90.0 176.0 33.7 2. BD ( 1) C 1 - S 3 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - S 3 90.0 335.0 90.0 329.2 5.8 90.0 162.2 7.2 4. BD ( 1) S 2 - S 3 90.0 253.3 90.0 269.7 16.4 90.0 64.3 9.0 18. LP ( 2) S 2 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) S 3 -- -- 90.0 299.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - S 2 / 30. RY*( 1) S 2 0.75 0.75 0.021 1. BD ( 1) C 1 - S 2 / 32. RY*( 3) S 2 0.67 0.94 0.023 1. BD ( 1) C 1 - S 2 / 40. RY*( 1) S 3 12.96 0.94 0.100 1. BD ( 1) C 1 - S 2 / 52. BD*( 2) C 1 - S 3 1.23 0.54 0.023 1. BD ( 1) C 1 - S 2 / 53. BD*( 1) S 2 - S 3 13.48 0.39 0.065 2. BD ( 1) C 1 - S 3 / 31. RY*( 2) S 2 2.79 0.94 0.046 3. BD ( 2) C 1 - S 3 / 30. RY*( 1) S 2 1.93 1.17 0.043 3. BD ( 2) C 1 - S 3 / 50. BD*( 1) C 1 - S 2 1.70 0.64 0.030 4. BD ( 1) S 2 - S 3 / 21. RY*( 2) C 1 1.55 1.23 0.039 4. BD ( 1) S 2 - S 3 / 50. BD*( 1) C 1 - S 2 3.20 0.55 0.037 5. CR ( 1) C 1 / 43. RY*( 4) S 3 0.81 10.69 0.083 12. CR ( 2) S 3 / 20. RY*( 1) C 1 1.57 9.50 0.109 12. CR ( 2) S 3 / 21. RY*( 2) C 1 1.34 9.44 0.100 16. LP ( 1) C 1 / 42. RY*( 3) S 3 0.74 1.24 0.027 17. LP ( 1) S 2 / 50. BD*( 1) C 1 - S 2 0.65 0.63 0.018 18. LP ( 2) S 2 / 41. RY*( 2) S 3 4.95 0.90 0.060 18. LP ( 2) S 2 / 51. BD*( 1) C 1 - S 3 5.95 0.16 0.028 19. LP ( 1) S 3 / 20. RY*( 1) C 1 1.67 1.39 0.043 19. LP ( 1) S 3 / 21. RY*( 2) C 1 1.07 1.32 0.034 19. LP ( 1) S 3 / 30. RY*( 1) S 2 0.71 1.17 0.026 19. LP ( 1) S 3 / 50. BD*( 1) C 1 - S 2 1.17 0.64 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CS2) 1. BD ( 1) C 1 - S 2 1.93187 -0.31939 53(g),40(v),52(g),30(g) 32(g) 2. BD ( 1) C 1 - S 3 1.99523 -0.37648 31(v) 3. BD ( 2) C 1 - S 3 1.99033 -0.74466 30(v),50(g) 4. BD ( 1) S 2 - S 3 1.97821 -0.64875 50(g),21(v) 5. CR ( 1) C 1 1.99981 -10.21901 43(v) 6. CR ( 1) S 2 2.00000 -88.13339 7. CR ( 2) S 2 1.99978 -8.57648 8. CR ( 3) S 2 1.99997 -5.92332 9. CR ( 4) S 2 1.99995 -5.92653 10. CR ( 5) S 2 1.99999 -5.91532 11. CR ( 1) S 3 2.00000 -87.91222 12. CR ( 2) S 3 1.99937 -8.84929 20(v),21(v) 13. CR ( 3) S 3 1.99986 -5.99522 14. CR ( 4) S 3 1.99988 -5.99639 15. CR ( 5) S 3 1.99993 -5.99536 16. LP ( 1) C 1 1.99486 -0.51787 42(v) 17. LP ( 1) S 2 1.99880 -0.73244 50(g) 18. LP ( 2) S 2 1.93363 -0.26513 51(v),41(v) 19. LP ( 1) S 3 1.98924 -0.73727 20(v),50(v),21(v),30(v) 20. RY*( 1) C 1 0.00264 0.64971 21. RY*( 2) C 1 0.00211 0.58574 22. RY*( 3) C 1 0.00023 1.16434 23. RY*( 4) C 1 0.00006 1.35894 24. RY*( 5) C 1 0.00001 1.50904 25. RY*( 6) C 1 0.00000 3.95166 26. RY*( 7) C 1 0.00000 1.20805 27. RY*( 8) C 1 0.00000 1.58731 28. RY*( 9) C 1 0.00000 1.81378 29. RY*( 10) C 1 0.00001 1.80054 30. RY*( 1) S 2 0.00816 0.42948 31. RY*( 2) S 2 0.00478 0.56008 32. RY*( 3) S 2 0.00094 0.61618 33. RY*( 4) S 2 0.00015 0.56316 34. RY*( 5) S 2 0.00001 0.57068 35. RY*( 6) S 2 0.00001 0.78919 36. RY*( 7) S 2 0.00000 0.71159 37. RY*( 8) S 2 0.00000 0.67406 38. RY*( 9) S 2 0.00000 3.86467 39. RY*( 10) S 2 0.00001 0.84179 40. RY*( 1) S 3 0.02061 0.61916 41. RY*( 2) S 3 0.00949 0.63321 42. RY*( 3) S 3 0.00133 0.71865 43. RY*( 4) S 3 0.00063 0.46746 44. RY*( 5) S 3 0.00013 0.54920 45. RY*( 6) S 3 0.00006 0.51213 46. RY*( 7) S 3 0.00000 0.70659 47. RY*( 8) S 3 0.00000 0.60443 48. RY*( 9) S 3 0.00000 0.39665 49. RY*( 10) S 3 0.00000 3.69916 50. BD*( 1) C 1 - S 2 0.03117 -0.10083 51. BD*( 1) C 1 - S 3 0.05671 -0.10247 52. BD*( 2) C 1 - S 3 0.00251 0.21918 53. BD*( 1) S 2 - S 3 0.04752 0.06824 ------------------------------- Total Lewis 37.81071 ( 99.5019%) Valence non-Lewis 0.13790 ( 0.3629%) Rydberg non-Lewis 0.05138 ( 0.1352%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -169.4893 -168.0376 -62.4747 -0.0022 0.0039 0.0049 Low frequencies --- 107.2183 674.4521 1004.0858 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.7374969 1.5603721 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- -143.2271 674.3817 1003.9863 Red. masses -- 15.2864 30.9571 14.5855 Frc consts -- 0.1848 8.2951 8.6622 IR Inten -- 1.3220 4.5774 48.4218 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 0.73 0.00 0.13 -0.19 0.00 0.85 -0.38 0.00 2 16 -0.31 -0.03 0.00 0.24 0.67 0.00 -0.02 -0.05 0.00 3 16 0.10 -0.25 0.00 -0.29 -0.60 0.00 -0.30 0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Molecular mass: 75.94414 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.18369 247.55171 330.73541 X 0.53689 0.84365 0.00000 Y 0.84365 -0.53689 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.04124 0.34988 0.26188 Rotational constants (GHZ): 21.69585 7.29036 5.45675 1 imaginary frequencies ignored. Zero-point vibrational energy 10038.9 (Joules/Mol) 2.39935 (Kcal/Mol) Vibrational temperatures: 970.28 1444.51 (Kelvin) Zero-point correction= 0.003824 (Hartree/Particle) Thermal correction to Energy= 0.006816 Thermal correction to Enthalpy= 0.007760 Thermal correction to Gibbs Free Energy= -0.022061 Sum of electronic and zero-point Energies= -834.317334 Sum of electronic and thermal Energies= -834.314342 Sum of electronic and thermal Enthalpies= -834.313398 Sum of electronic and thermal Free Energies= -834.343219 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.277 7.214 62.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.898 Rotational 0.889 2.981 23.436 Vibrational 2.500 1.252 0.430 Q Log10(Q) Ln(Q) Total Bot 0.140421D+11 10.147433 23.365328 Total V=0 0.805684D+12 11.906165 27.414957 Vib (Bot) 0.182725D-01 -1.738203 -4.002359 Vib (V=0) 0.104841D+01 0.020529 0.047270 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260134D+08 7.415197 17.074121 Rotational 0.295419D+05 4.470439 10.293566 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015162877 0.000000000 0.013709091 2 16 -0.005970835 0.000000000 0.050573505 3 16 -0.009192042 0.000000000 -0.064282596 ------------------------------------------------------------------- Cartesian Forces: Max 0.064282596 RMS 0.028339074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002787 RMS 0.000001837 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.03557 R2 0.00515 0.31636 A1 0.00477 0.01996 0.00182 A2 0.00000 0.00000 0.00000 0.00040 ITU= 0 Eigenvalues --- 0.00040 0.03602 0.31773 Angle between quadratic step and forces= 43.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45357 0.00000 0.00000 -0.00006 -0.00006 4.45350 R2 3.10500 0.00000 0.00000 -0.00001 -0.00001 3.10499 A1 5.32782 0.00000 0.00000 -0.00001 -0.00001 5.32782 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-8.696803D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3567 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6431 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 305.2619 -DE/DX = 0.0 ! ! A2 L(2,1,3,-1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-002|Freq|RB3LYP|6-31G(d,p)|C1S2|HT4218| 08-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||CS2 Optimisation||0,1|C,-1.1610805577,0.,-0.290746538 2|S,0.7487336856,0.,1.0901106038|S,0.3937071721,0.,-0.8221603056||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=-834.3211577|RMSD=1.365e-009|RMSF=2 .834e-002|ZeroPoint=0.0038236|Thermal=0.0068158|Dipole=0.3929625,0.,-0 .7973684|DipoleDeriv=0.6197734,0.,-0.1636482,0.,-0.1731473,0.,-0.21218 58,0.,0.1246489,-0.2564036,0.,-0.1968235,0.,-0.1725267,0.,-0.1941974,0 .,-0.1734046,-0.3633698,0.,0.3604717,0.,0.345674,0.,0.4063832,0.,0.048 7557|Polar=46.646985,0.,21.2545079,10.2898618,0.,47.2318804|PG=CS [SG( C1S2)]|NImag=1||0.29791634,0.,0.00403798,-0.10251812,0.,0.03317531,-0. 00731310,0.,0.00336141,-0.00226661,0.,-0.00491612,0.,0.,-0.01260983,-0 .02184103,0.,-0.01268563,0.06691260,0.,0.28102188,-0.29060323,0.,0.099 15671,0.00957971,0.,-0.04507157,0.28102352,0.,0.00087814,0.,0.,0.01752 595,0.,0.,-0.01840410,0.12435915,0.,-0.02048968,-0.07027402,0.,-0.2683 3624,-0.05408514,0.,0.28882592||-0.01516288,0.,-0.01370909,0.00597084, 0.,-0.05057351,0.00919204,0.,0.06428260|||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 11:13:35 2019.