Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2 _optmin_B3LYP_+pop__test3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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=1,11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15116 0. 0.06463 C 0.98774 -0.6643 0.03403 C 0.98774 0.6643 0.03402 H -1.64342 -0.00002 1.06511 H 1.78166 -1.39395 0.06805 H 1.78166 1.39395 0.06805 H -1.91558 0.00002 -0.73853 O -0.30939 -1.15694 -0.06467 O -0.30939 1.15694 -0.06463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.115 estimate D2E/DX2 ! ! R2 R(1,7) 1.1088 estimate D2E/DX2 ! ! R3 R(1,8) 1.4366 estimate D2E/DX2 ! ! R4 R(1,9) 1.4366 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,5) 1.0788 estimate D2E/DX2 ! ! R7 R(2,8) 1.391 estimate D2E/DX2 ! ! R8 R(3,6) 1.0788 estimate D2E/DX2 ! ! R9 R(3,9) 1.391 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.2173 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.8418 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.8421 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.8028 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.8023 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.2858 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5583 estimate D2E/DX2 ! ! A8 A(3,2,8) 110.7415 estimate D2E/DX2 ! ! A9 A(5,2,8) 116.6759 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5583 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.7415 estimate D2E/DX2 ! ! A12 A(6,3,9) 116.676 estimate D2E/DX2 ! ! A13 A(1,8,2) 104.7612 estimate D2E/DX2 ! ! A14 A(1,9,3) 104.7616 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -106.7102 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 131.9296 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 12.6445 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 106.7113 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -131.9286 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -12.6432 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.001 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 178.1046 estimate D2E/DX2 ! ! D9 D(8,2,3,6) -178.1033 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0024 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -7.9776 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 173.5867 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 7.974 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -173.5875 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151157 0.000000 0.064631 2 6 0 0.987742 -0.664302 0.034028 3 6 0 0.987742 0.664303 0.034021 4 1 0 -1.643415 -0.000021 1.065113 5 1 0 1.781656 -1.393947 0.068050 6 1 0 1.781655 1.393948 0.068049 7 1 0 -1.915582 0.000020 -0.738529 8 8 0 -0.309392 -1.156943 -0.064669 9 8 0 -0.309392 1.156942 -0.064627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239893 0.000000 3 C 2.239894 1.328605 0.000000 4 H 1.115026 2.902997 2.903010 0.000000 5 H 3.247228 1.078814 2.206321 3.829918 0.000000 6 H 3.247228 2.206320 1.078813 3.829934 2.787895 7 H 1.108788 3.076924 3.076913 1.824061 4.032776 8 O 1.436595 1.391040 2.238132 2.096305 2.108617 9 O 1.436590 2.238128 1.391036 2.096305 3.301079 6 7 8 9 6 H 0.000000 7 H 4.032761 0.000000 8 O 3.301081 2.091052 0.000000 9 O 2.108614 2.091042 2.313885 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150802 -0.000003 0.065309 2 6 0 -0.987885 0.664304 0.022481 3 6 0 -0.987888 -0.664301 0.022459 4 1 0 1.637330 0.000006 1.068590 5 1 0 -1.781979 1.393950 0.051970 6 1 0 -1.781984 -1.393945 0.051938 7 1 0 1.919808 -0.000016 -0.733466 8 8 0 0.309793 1.156943 -0.068791 9 8 0 0.309788 -1.156942 -0.068774 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8489562 8.5315267 4.4911268 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.174701393546 -0.000005972916 0.123415392955 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.174701393546 -0.000005972916 0.123415392955 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.174701393546 -0.000005972916 0.123415392955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.174701393546 -0.000005972916 0.123415392955 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.866832496826 1.255352127436 0.042482477997 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.866832496826 1.255352127436 0.042482477997 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.866832496826 1.255352127436 0.042482477997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.866832496826 1.255352127436 0.042482477997 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.866837604071 -1.255347461035 0.042441091344 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.866837604071 -1.255347461035 0.042441091344 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.866837604071 -1.255347461035 0.042441091344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.866837604071 -1.255347461035 0.042441091344 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.094106043268 0.000010549595 2.019341646676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.094106043268 0.000010549595 2.019341646676 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.367452847488 2.634183824524 0.098208741994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.367452847488 2.634183824524 0.098208741994 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.367461822586 -2.634174212357 0.098147775763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.367461822586 -2.634174212357 0.098147775763 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.627912006840 -0.000029837901 -1.386050523714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.627912006840 -0.000029837901 -1.386050523714 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.585424044209 2.186305571500 -0.129995251477 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.585424044209 2.186305571500 -0.129995251477 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.585424044209 2.186305571500 -0.129995251477 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.585424044209 2.186305571500 -0.129995251477 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.585414563800 -2.186303382097 -0.129964925335 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.585414563800 -2.186303382097 -0.129964925335 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.585414563800 -2.186303382097 -0.129964925335 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.585414563800 -2.186303382097 -0.129964925335 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9347880213 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110101216 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -19.17732 -19.17732 -10.29659 -10.23504 -10.23413 Alpha occ. eigenvalues -- -1.10525 -1.01172 -0.76867 -0.64907 -0.61251 Alpha occ. eigenvalues -- -0.53782 -0.49999 -0.45106 -0.44213 -0.38890 Alpha occ. eigenvalues -- -0.36238 -0.35273 -0.34076 -0.19470 Alpha virt. eigenvalues -- 0.04001 0.11097 0.11609 0.12846 0.14105 Alpha virt. eigenvalues -- 0.16258 0.16486 0.18905 0.32518 0.39039 Alpha virt. eigenvalues -- 0.48349 0.51768 0.52837 0.54380 0.58329 Alpha virt. eigenvalues -- 0.60518 0.62305 0.66986 0.72900 0.80168 Alpha virt. eigenvalues -- 0.81633 0.82870 0.86844 0.89391 0.96413 Alpha virt. eigenvalues -- 1.00375 1.03313 1.05963 1.06169 1.14400 Alpha virt. eigenvalues -- 1.21043 1.30801 1.39858 1.43089 1.44742 Alpha virt. eigenvalues -- 1.51708 1.57396 1.68940 1.70917 1.87204 Alpha virt. eigenvalues -- 1.90772 1.92350 1.96664 1.97259 2.04138 Alpha virt. eigenvalues -- 2.15434 2.18710 2.22936 2.24745 2.36954 Alpha virt. eigenvalues -- 2.41281 2.53270 2.54476 2.68290 2.71758 Alpha virt. eigenvalues -- 2.72875 2.85574 2.90325 3.10152 3.91295 Alpha virt. eigenvalues -- 4.01771 4.14412 4.28924 4.33968 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17732 -19.17732 -10.29659 -10.23504 -10.23413 1 1 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 2 2S 0.00004 0.00033 0.04842 -0.00046 0.00000 3 2PX -0.00003 -0.00026 -0.00101 -0.00016 0.00000 4 2PY -0.00041 0.00004 0.00000 0.00000 -0.00002 5 2PZ -0.00001 -0.00007 -0.00011 -0.00006 0.00000 6 3S -0.00029 -0.00276 -0.01323 0.00262 0.00000 7 3PX 0.00008 0.00078 0.00044 -0.00182 0.00000 8 3PY 0.00117 -0.00012 0.00000 0.00000 -0.00035 9 3PZ 0.00003 0.00025 -0.00028 0.00020 0.00000 10 4XX 0.00002 0.00019 -0.00868 0.00028 0.00000 11 4YY 0.00004 0.00039 -0.00870 0.00004 0.00000 12 4ZZ 0.00000 0.00004 -0.00879 -0.00013 0.00000 13 4XY 0.00021 -0.00002 0.00000 0.00000 -0.00005 14 4XZ 0.00000 0.00003 0.00000 0.00006 0.00000 15 4YZ 0.00004 0.00000 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 -0.00001 -0.00009 0.70154 0.70242 17 2S -0.00015 0.00024 -0.00033 0.03422 0.03498 18 2PX -0.00027 0.00023 0.00005 0.00076 0.00077 19 2PY -0.00006 0.00014 0.00016 0.00043 -0.00010 20 2PZ 0.00002 -0.00003 0.00000 -0.00002 -0.00004 21 3S 0.00164 -0.00136 0.00052 -0.00465 -0.01153 22 3PX 0.00158 -0.00060 0.00112 -0.00013 0.00013 23 3PY 0.00009 -0.00052 -0.00079 -0.00016 0.00284 24 3PZ -0.00010 0.00008 0.00000 -0.00003 0.00001 25 4XX -0.00012 0.00006 0.00018 -0.00652 -0.00617 26 4YY -0.00014 -0.00001 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 -0.00001 -0.00013 -0.00697 -0.00680 28 4XY -0.00003 0.00011 -0.00002 0.00002 -0.00003 29 4XZ 0.00001 0.00000 0.00001 -0.00003 -0.00004 30 4YZ 0.00000 -0.00001 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00009 0.70208 -0.70188 32 2S 0.00019 0.00021 -0.00033 0.03425 -0.03495 33 2PX 0.00032 0.00017 0.00005 0.00076 -0.00077 34 2PY -0.00009 -0.00013 -0.00016 -0.00043 -0.00010 35 2PZ -0.00002 -0.00002 0.00000 -0.00002 0.00004 36 3S -0.00189 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0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00175 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00418 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00586 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53734 72 2PY 0.00000 0.66157 73 2PZ 0.00000 0.00000 0.82717 74 3S 0.00000 0.00000 0.00000 0.72960 75 3PX 0.13949 0.00000 0.00000 0.00000 0.14655 76 3PY 0.00000 0.21159 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29692 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00152 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01152 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00780 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27059 77 3PZ 0.00000 0.42886 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00012 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00063 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00058 83 4YZ 0.00000 0.00000 0.00147 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70911 3 2PX 0.66321 4 2PY 0.52550 5 2PZ 0.77676 6 3S 0.47111 7 3PX 0.18049 8 3PY 0.09944 9 3PZ 0.30667 10 4XX 0.00506 11 4YY 0.00312 12 4ZZ 0.00728 13 4XY 0.02468 14 4XZ 0.02153 15 4YZ 0.01048 16 2 C 1S 1.99165 17 2S 0.70762 18 2PX 0.62340 19 2PY 0.77067 20 2PZ 0.64489 21 3S 0.44813 22 3PX 0.11452 23 3PY 0.16185 24 3PZ 0.44065 25 4XX 0.01358 26 4YY 0.00876 27 4ZZ -0.02640 28 4XY 0.02039 29 4XZ 0.00891 30 4YZ 0.00909 31 3 C 1S 1.99165 32 2S 0.70762 33 2PX 0.62340 34 2PY 0.77067 35 2PZ 0.64488 36 3S 0.44813 37 3PX 0.11452 38 3PY 0.16185 39 3PZ 0.44064 40 4XX 0.01358 41 4YY 0.00876 42 4ZZ -0.02640 43 4XY 0.02039 44 4XZ 0.00891 45 4YZ 0.00909 46 4 H 1S 0.53543 47 2S 0.32660 48 5 H 1S 0.52686 49 2S 0.30790 50 6 H 1S 0.52686 51 2S 0.30790 52 7 H 1S 0.53493 53 2S 0.30975 54 8 O 1S 1.99239 55 2S 0.90259 56 2PX 0.81502 57 2PY 0.95813 58 2PZ 1.13377 59 3S 1.00204 60 3PX 0.40377 61 3PY 0.56184 62 3PZ 0.69113 63 4XX 0.01046 64 4YY 0.00003 65 4ZZ -0.01452 66 4XY 0.01083 67 4XZ 0.00468 68 4YZ 0.00385 69 9 O 1S 1.99239 70 2S 0.90259 71 2PX 0.81502 72 2PY 0.95813 73 2PZ 1.13377 74 3S 1.00203 75 3PX 0.40377 76 3PY 0.56184 77 3PZ 0.69113 78 4XX 0.01046 79 4YY 0.00003 80 4ZZ -0.01452 81 4XY 0.01083 82 4XZ 0.00468 83 4YZ 0.00385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661567 -0.059327 -0.059328 0.352070 0.006242 0.006242 2 C -0.059327 4.819281 0.631639 0.006373 0.372546 -0.041730 3 C -0.059328 0.631639 4.819274 0.006374 -0.041730 0.372545 4 H 0.352070 0.006373 0.006374 0.664348 -0.000094 -0.000094 5 H 0.006242 0.372546 -0.041730 -0.000094 0.529213 0.000850 6 H 0.006242 -0.041730 0.372545 -0.000094 0.000850 0.529213 7 H 0.365989 0.004442 0.004441 -0.068773 -0.000182 -0.000182 8 O 0.261456 0.248872 -0.044379 -0.049087 -0.034780 0.002690 9 O 0.261456 -0.044379 0.248875 -0.049088 0.002690 -0.034780 7 8 9 1 C 0.365989 0.261456 0.261456 2 C 0.004442 0.248872 -0.044379 3 C 0.004441 -0.044379 0.248875 4 H -0.068773 -0.049087 -0.049088 5 H -0.000182 -0.034780 0.002690 6 H -0.000182 0.002690 -0.034780 7 H 0.607493 -0.034273 -0.034274 8 O -0.034273 8.166805 -0.041313 9 O -0.034274 -0.041313 8.166803 Mulliken charges: 1 1 C 0.203632 2 C 0.062283 3 C 0.062288 4 H 0.137971 5 H 0.165245 6 H 0.165245 7 H 0.155317 8 O -0.475992 9 O -0.475990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.496921 2 C 0.227528 3 C 0.227534 8 O -0.475992 9 O -0.475990 Electronic spatial extent (au): = 298.8387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5843 Y= 0.0000 Z= 0.2728 Tot= 0.6449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0202 YY= -30.9423 ZZ= -29.5301 XY= 0.0000 XZ= -0.0846 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8107 YY= -3.1114 ZZ= -1.6992 XY= 0.0000 XZ= -0.0846 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7994 YYY= 0.0000 ZZZ= -0.5851 XYY= -6.3947 XXY= -0.0001 XXZ= -0.2961 XZZ= 3.3717 YZZ= 0.0000 YYZ= 0.2595 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.9332 YYYY= -156.0922 ZZZZ= -34.6537 XXXY= 0.0000 XXXZ= -2.2593 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0774 ZZZY= 0.0000 XXYY= -47.3366 XXZZ= -36.9082 YYZZ= -32.3951 XXYZ= 0.0001 YYXZ= -0.0810 ZZXY= 0.0000 N-N= 1.769347880213D+02 E-N=-9.788362076693D+02 KE= 2.647129225789D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177320 29.027121 2 O -19.177317 29.027329 3 O -10.296594 15.889561 4 O -10.235036 15.873747 5 O -10.234126 15.887614 6 O -1.105247 2.293145 7 O -1.011718 2.785824 8 O -0.768673 1.767154 9 O -0.649069 1.921518 10 O -0.612514 1.761656 11 O -0.537824 1.335094 12 O -0.499992 1.266121 13 O -0.451063 1.626315 14 O -0.442126 1.759982 15 O -0.388904 2.030172 16 O -0.362382 2.437312 17 O -0.352725 1.352069 18 O -0.340762 2.333768 19 O -0.194705 1.980959 20 V 0.040007 1.659192 21 V 0.110972 1.853127 22 V 0.116094 1.020306 23 V 0.128457 1.420638 24 V 0.141054 1.836651 25 V 0.162580 1.190976 26 V 0.164862 1.424421 27 V 0.189054 2.528597 28 V 0.325181 1.780844 29 V 0.390393 2.387979 30 V 0.483489 1.787878 31 V 0.517685 2.071581 32 V 0.528373 2.423905 33 V 0.543802 2.650981 34 V 0.583293 1.840720 35 V 0.605182 2.579541 36 V 0.623052 2.160791 37 V 0.669864 2.030188 38 V 0.728998 2.109161 39 V 0.801676 2.630433 40 V 0.816328 2.571177 41 V 0.828704 2.799125 42 V 0.868440 2.442651 43 V 0.893908 2.656394 44 V 0.964125 3.380297 45 V 1.003752 2.499463 46 V 1.033135 2.477336 47 V 1.059634 2.748094 48 V 1.061690 3.130568 49 V 1.144000 2.703790 50 V 1.210431 2.701022 51 V 1.308013 3.083526 52 V 1.398585 2.491897 53 V 1.430895 2.711517 54 V 1.447418 2.704325 55 V 1.517085 2.857904 56 V 1.573955 2.707266 57 V 1.689403 2.845502 58 V 1.709173 2.730350 59 V 1.872040 3.379697 60 V 1.907716 3.706968 61 V 1.923496 3.554709 62 V 1.966639 3.730072 63 V 1.972593 3.468948 64 V 2.041381 3.650310 65 V 2.154343 3.571396 66 V 2.187099 3.846214 67 V 2.229360 3.531536 68 V 2.247450 3.543837 69 V 2.369536 3.623420 70 V 2.412808 3.711184 71 V 2.532698 3.783663 72 V 2.544763 4.350497 73 V 2.682898 4.404254 74 V 2.717583 4.296080 75 V 2.728752 4.877742 76 V 2.855735 4.589736 77 V 2.903247 4.694407 78 V 3.101518 4.783898 79 V 3.912950 10.617409 80 V 4.017708 11.004130 81 V 4.144117 10.299859 82 V 4.289236 10.122109 83 V 4.339676 10.004859 Total kinetic energy from orbitals= 2.647129225789D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002291072 -0.000001738 -0.000883076 2 6 -0.001950788 -0.001118682 0.000065065 3 6 -0.001950447 0.001116880 0.000070930 4 1 0.004283607 0.000000629 -0.006420775 5 1 -0.000289781 0.000213796 -0.000037435 6 1 -0.000289526 -0.000213452 -0.000036793 7 1 0.006416913 -0.000000933 0.005962351 8 8 -0.001964399 0.004012642 0.000641699 9 8 -0.001964506 -0.004009141 0.000638035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420775 RMS 0.002676525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008742663 RMS 0.002385568 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01381 0.02257 0.02556 0.02819 0.07518 Eigenvalues --- 0.09947 0.11684 0.12015 0.15992 0.15995 Eigenvalues --- 0.22400 0.23339 0.32074 0.32729 0.36138 Eigenvalues --- 0.36138 0.37454 0.38784 0.44566 0.46615 Eigenvalues --- 0.57004 RFO step: Lambda=-6.29320154D-04 EMin= 1.38072033D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01002902 RMS(Int)= 0.00003433 Iteration 2 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10709 -0.00765 0.00000 -0.02381 -0.02381 2.08328 R2 2.09531 -0.00874 0.00000 -0.02666 -0.02666 2.06864 R3 2.71477 -0.00508 0.00000 -0.01324 -0.01323 2.70154 R4 2.71476 -0.00507 0.00000 -0.01324 -0.01323 2.70153 R5 2.51070 0.00006 0.00000 0.00059 0.00058 2.51128 R6 2.03866 -0.00036 0.00000 -0.00099 -0.00099 2.03767 R7 2.62869 -0.00239 0.00000 -0.00484 -0.00484 2.62385 R8 2.03866 -0.00036 0.00000 -0.00099 -0.00099 2.03767 R9 2.62868 -0.00238 0.00000 -0.00483 -0.00483 2.62384 A1 1.92366 0.00082 0.00000 0.00609 0.00609 1.92974 A2 1.91710 -0.00091 0.00000 -0.00549 -0.00548 1.91162 A3 1.91711 -0.00091 0.00000 -0.00550 -0.00549 1.91162 A4 1.91642 -0.00077 0.00000 -0.00193 -0.00194 1.91448 A5 1.91641 -0.00077 0.00000 -0.00192 -0.00192 1.91449 A6 1.87249 0.00257 0.00000 0.00873 0.00874 1.88123 A7 2.31358 0.00029 0.00000 0.00068 0.00068 2.31426 A8 1.93280 -0.00049 0.00000 -0.00091 -0.00092 1.93188 A9 2.03638 0.00020 0.00000 0.00018 0.00019 2.03657 A10 2.31358 0.00029 0.00000 0.00068 0.00068 2.31426 A11 1.93280 -0.00049 0.00000 -0.00090 -0.00092 1.93189 A12 2.03638 0.00020 0.00000 0.00018 0.00019 2.03657 A13 1.82843 -0.00078 0.00000 -0.00413 -0.00413 1.82430 A14 1.82844 -0.00078 0.00000 -0.00414 -0.00414 1.82429 D1 -1.86244 0.00020 0.00000 0.01014 0.01015 -1.85230 D2 2.30261 0.00027 0.00000 0.00734 0.00734 2.30995 D3 0.22069 0.00011 0.00000 0.00559 0.00560 0.22629 D4 1.86246 -0.00020 0.00000 -0.01017 -0.01018 1.85229 D5 -2.30259 -0.00027 0.00000 -0.00737 -0.00737 -2.30996 D6 -0.22067 -0.00011 0.00000 -0.00563 -0.00564 -0.22630 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.10851 0.00007 0.00000 -0.00181 -0.00180 3.10671 D9 -3.10849 -0.00007 0.00000 0.00176 0.00175 -3.10674 D10 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D11 -0.13924 0.00020 0.00000 -0.00257 -0.00255 -0.14179 D12 3.02966 0.00014 0.00000 -0.00115 -0.00114 3.02852 D13 0.13917 -0.00020 0.00000 0.00268 0.00266 0.14183 D14 -3.02967 -0.00014 0.00000 0.00119 0.00117 -3.02850 Item Value Threshold Converged? Maximum Force 0.008743 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.037119 0.001800 NO RMS Displacement 0.010027 0.001200 NO Predicted change in Energy=-3.154378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146092 0.000001 0.062359 2 6 0 0.981111 -0.664457 0.035222 3 6 0 0.981109 0.664456 0.035244 4 1 0 -1.623773 0.000002 1.055919 5 1 0 1.774084 -1.394290 0.070482 6 1 0 1.774081 1.394290 0.070527 7 1 0 -1.903171 -0.000001 -0.728308 8 8 0 -0.313747 -1.154997 -0.067691 9 8 0 -0.313745 1.154996 -0.067687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228729 0.000000 3 C 2.228726 1.328913 0.000000 4 H 1.102425 2.875542 2.875532 0.000000 5 H 3.235976 1.078289 2.206465 3.802705 0.000000 6 H 3.235972 2.206465 1.078289 3.802689 2.788580 7 H 1.094680 3.056724 3.056728 1.805971 4.013018 8 O 1.429591 1.388480 2.235543 2.076702 2.106037 9 O 1.429590 2.235542 1.388478 2.076698 3.298027 6 7 8 9 6 H 0.000000 7 H 4.013024 0.000000 8 O 3.298028 2.072848 0.000000 9 O 2.106034 2.072851 2.309992 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142925 0.000001 0.066470 2 6 0 -0.984002 0.664454 0.022750 3 6 0 -0.983997 -0.664459 0.022763 4 1 0 1.612843 -0.000006 1.063725 5 1 0 -1.777228 1.394286 0.051830 6 1 0 -1.777219 -1.394295 0.051857 7 1 0 1.906148 0.000010 -0.718269 8 8 0 0.311617 1.154998 -0.070059 9 8 0 0.311621 -1.154995 -0.070071 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9360186 8.5549431 4.5179675 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5086997837 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000557 -0.000002 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110410808 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000910824 -0.000000443 0.000313818 2 6 0.000220161 -0.000810365 0.000225953 3 6 0.000222155 0.000809999 0.000222831 4 1 0.000056168 -0.000000468 0.000283517 5 1 0.000152670 0.000098948 0.000002867 6 1 0.000152785 -0.000099039 0.000002177 7 1 -0.000136773 0.000000514 -0.000101315 8 8 0.000122690 0.000853984 -0.000475820 9 8 0.000120968 -0.000853131 -0.000474028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910824 RMS 0.000410785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773729 RMS 0.000271763 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-04 DEPred=-3.15D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 5.0454D-01 1.4373D-01 Trust test= 9.81D-01 RLast= 4.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01346 0.02258 0.02555 0.02819 0.07504 Eigenvalues --- 0.09878 0.11735 0.12064 0.15987 0.15991 Eigenvalues --- 0.22396 0.23851 0.32331 0.33713 0.36138 Eigenvalues --- 0.36154 0.37049 0.38788 0.44548 0.47085 Eigenvalues --- 0.57041 RFO step: Lambda=-2.41630217D-05 EMin= 1.34589064D-02 Quartic linear search produced a step of -0.02534. Iteration 1 RMS(Cart)= 0.00435438 RMS(Int)= 0.00001766 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08328 0.00023 0.00060 -0.00081 -0.00021 2.08307 R2 2.06864 0.00017 0.00068 -0.00120 -0.00052 2.06812 R3 2.70154 -0.00002 0.00034 -0.00097 -0.00064 2.70090 R4 2.70153 -0.00002 0.00034 -0.00097 -0.00064 2.70089 R5 2.51128 0.00027 -0.00001 0.00054 0.00053 2.51181 R6 2.03767 0.00005 0.00003 0.00006 0.00008 2.03776 R7 2.62385 0.00021 0.00012 0.00015 0.00028 2.62412 R8 2.03767 0.00005 0.00003 0.00006 0.00008 2.03776 R9 2.62384 0.00021 0.00012 0.00016 0.00028 2.62412 A1 1.92974 0.00006 -0.00015 0.00185 0.00170 1.93144 A2 1.91162 0.00020 0.00014 0.00061 0.00075 1.91237 A3 1.91162 0.00020 0.00014 0.00062 0.00076 1.91238 A4 1.91448 0.00015 0.00005 0.00031 0.00037 1.91485 A5 1.91449 0.00015 0.00005 0.00031 0.00036 1.91485 A6 1.88123 -0.00077 -0.00022 -0.00384 -0.00408 1.87715 A7 2.31426 -0.00001 -0.00002 -0.00028 -0.00030 2.31397 A8 1.93188 -0.00034 0.00002 -0.00170 -0.00168 1.93020 A9 2.03657 0.00035 0.00000 0.00190 0.00189 2.03846 A10 2.31426 -0.00001 -0.00002 -0.00028 -0.00030 2.31396 A11 1.93189 -0.00034 0.00002 -0.00170 -0.00168 1.93020 A12 2.03657 0.00035 0.00000 0.00190 0.00190 2.03846 A13 1.82430 0.00070 0.00010 0.00190 0.00198 1.82628 A14 1.82429 0.00070 0.00010 0.00190 0.00198 1.82628 D1 -1.85230 0.00028 -0.00026 0.01346 0.01320 -1.83910 D2 2.30995 -0.00002 -0.00019 0.01058 0.01039 2.32033 D3 0.22629 0.00018 -0.00014 0.01230 0.01215 0.23844 D4 1.85229 -0.00028 0.00026 -0.01344 -0.01318 1.83910 D5 -2.30996 0.00002 0.00019 -0.01056 -0.01037 -2.32033 D6 -0.22630 -0.00018 0.00014 -0.01228 -0.01213 -0.23843 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.10671 -0.00009 0.00005 -0.00312 -0.00308 3.10363 D9 -3.10674 0.00009 -0.00004 0.00316 0.00311 -3.10362 D10 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00002 D11 -0.14179 -0.00017 0.00006 -0.00793 -0.00788 -0.14967 D12 3.02852 -0.00009 0.00003 -0.00529 -0.00527 3.02325 D13 0.14183 0.00017 -0.00007 0.00787 0.00781 0.14964 D14 -3.02850 0.00009 -0.00003 0.00527 0.00524 -3.02326 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.012540 0.001800 NO RMS Displacement 0.004351 0.001200 NO Predicted change in Energy=-1.215542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147456 0.000000 0.061403 2 6 0 0.981353 -0.664597 0.036326 3 6 0 0.981354 0.664597 0.036330 4 1 0 -1.618266 -0.000014 1.058114 5 1 0 1.774474 -1.394224 0.073827 6 1 0 1.774475 1.394223 0.073841 7 1 0 -1.908415 0.000011 -0.725148 8 8 0 -0.313831 -1.152999 -0.074327 9 8 0 -0.313832 1.153003 -0.074299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.230280 0.000000 3 C 2.230280 1.329194 0.000000 4 H 1.102313 2.871191 2.871197 0.000000 5 H 3.237544 1.078334 2.206624 3.797805 0.000000 6 H 3.237545 2.206624 1.078334 3.797813 2.788447 7 H 1.094404 3.061422 3.061419 1.806713 4.018199 8 O 1.429252 1.388627 2.234593 2.076860 2.107405 9 O 1.429251 2.234594 1.388627 2.076862 3.297169 6 7 8 9 6 H 0.000000 7 H 4.018195 0.000000 8 O 3.297169 2.072606 0.000000 9 O 2.107406 2.072604 2.306002 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143994 0.000001 0.070104 2 6 0 -0.984468 0.664596 0.024149 3 6 0 -0.984467 -0.664598 0.024141 4 1 0 1.605002 0.000007 1.071386 5 1 0 -1.777920 1.394222 0.053875 6 1 0 -1.777917 -1.394226 0.053863 7 1 0 1.912632 -0.000001 -0.708944 8 8 0 0.311739 1.153001 -0.073787 9 8 0 0.311742 -1.153001 -0.073781 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9224166 8.5716852 4.5213949 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5312059571 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000365 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110427651 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698050 -0.000000537 -0.000010198 2 6 -0.000130944 -0.000215027 0.000169853 3 6 -0.000130902 0.000215087 0.000172076 4 1 -0.000046823 0.000000346 0.000418595 5 1 -0.000008734 0.000001667 0.000022251 6 1 -0.000008912 -0.000001615 0.000022482 7 1 -0.000205961 -0.000000206 -0.000089508 8 8 -0.000083205 -0.000215138 -0.000352205 9 8 -0.000082569 0.000215423 -0.000353346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698050 RMS 0.000215764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398331 RMS 0.000143249 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.68D-05 DEPred=-1.22D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 5.0454D-01 9.9453D-02 Trust test= 1.39D+00 RLast= 3.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00464 0.02258 0.02559 0.02819 0.07524 Eigenvalues --- 0.10051 0.11704 0.12033 0.15989 0.16046 Eigenvalues --- 0.22383 0.31998 0.33353 0.36099 0.36138 Eigenvalues --- 0.36984 0.38766 0.40743 0.44524 0.49555 Eigenvalues --- 0.57222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.85712669D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59700 -0.59700 Iteration 1 RMS(Cart)= 0.01082219 RMS(Int)= 0.00009969 Iteration 2 RMS(Cart)= 0.00010630 RMS(Int)= 0.00004813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08307 0.00040 -0.00013 0.00081 0.00068 2.08375 R2 2.06812 0.00021 -0.00031 -0.00043 -0.00074 2.06739 R3 2.70090 0.00000 -0.00038 -0.00105 -0.00145 2.69944 R4 2.70089 0.00000 -0.00038 -0.00105 -0.00145 2.69944 R5 2.51181 0.00029 0.00032 0.00116 0.00150 2.51332 R6 2.03776 -0.00001 0.00005 -0.00004 0.00001 2.03776 R7 2.62412 -0.00009 0.00017 -0.00035 -0.00018 2.62395 R8 2.03776 -0.00001 0.00005 -0.00004 0.00001 2.03776 R9 2.62412 -0.00009 0.00017 -0.00035 -0.00017 2.62395 A1 1.93144 0.00003 0.00101 0.00120 0.00221 1.93365 A2 1.91237 -0.00007 0.00045 -0.00032 0.00016 1.91253 A3 1.91238 -0.00007 0.00045 -0.00033 0.00016 1.91253 A4 1.91485 -0.00011 0.00022 -0.00018 0.00008 1.91493 A5 1.91485 -0.00011 0.00022 -0.00018 0.00008 1.91492 A6 1.87715 0.00034 -0.00244 -0.00025 -0.00283 1.87432 A7 2.31397 -0.00003 -0.00018 -0.00016 -0.00031 2.31365 A8 1.93020 0.00007 -0.00101 -0.00061 -0.00168 1.92852 A9 2.03846 -0.00004 0.00113 0.00066 0.00182 2.04028 A10 2.31396 -0.00003 -0.00018 -0.00016 -0.00031 2.31365 A11 1.93020 0.00007 -0.00101 -0.00061 -0.00168 1.92852 A12 2.03846 -0.00004 0.00113 0.00066 0.00182 2.04028 A13 1.82628 -0.00026 0.00118 -0.00240 -0.00137 1.82491 A14 1.82628 -0.00026 0.00118 -0.00240 -0.00137 1.82491 D1 -1.83910 0.00010 0.00788 0.02221 0.03011 -1.80899 D2 2.32033 0.00018 0.00620 0.02104 0.02721 2.34755 D3 0.23844 0.00017 0.00725 0.02150 0.02874 0.26718 D4 1.83910 -0.00010 -0.00787 -0.02222 -0.03011 1.80899 D5 -2.32033 -0.00018 -0.00619 -0.02105 -0.02722 -2.34754 D6 -0.23843 -0.00017 -0.00724 -0.02151 -0.02874 -0.26717 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.10363 -0.00001 -0.00184 -0.00354 -0.00538 3.09826 D9 -3.10362 0.00001 0.00186 0.00352 0.00538 -3.09825 D10 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 D11 -0.14967 -0.00007 -0.00470 -0.01331 -0.01801 -0.16767 D12 3.02325 -0.00006 -0.00315 -0.01040 -0.01353 3.00972 D13 0.14964 0.00007 0.00466 0.01335 0.01801 0.16765 D14 -3.02326 0.00006 0.00313 0.01041 0.01353 -3.00972 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.032249 0.001800 NO RMS Displacement 0.010838 0.001200 NO Predicted change in Energy=-1.463206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146905 -0.000001 0.058405 2 6 0 0.979882 -0.664994 0.038385 3 6 0 0.979883 0.664995 0.038393 4 1 0 -1.601200 -0.000013 1.063147 5 1 0 1.772876 -1.394378 0.082791 6 1 0 1.772878 1.394378 0.082807 7 1 0 -1.918866 0.000010 -0.716799 8 8 0 -0.314345 -1.151183 -0.090544 9 8 0 -0.314346 1.151187 -0.090518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228416 0.000000 3 C 2.228418 1.329990 0.000000 4 H 1.102675 2.855577 2.855582 0.000000 5 H 3.235738 1.078338 2.207222 3.780177 0.000000 6 H 3.235741 2.207222 1.078338 3.780185 2.788756 7 H 1.094013 3.068431 3.068430 1.808071 4.026489 8 O 1.428482 1.388534 2.233866 2.076582 2.108478 9 O 1.428483 2.233866 1.388535 2.076584 3.296428 6 7 8 9 6 H 0.000000 7 H 4.026488 0.000000 8 O 3.296427 2.071696 0.000000 9 O 2.108480 2.071695 2.302370 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142528 -0.000001 0.078689 2 6 0 -0.983725 0.664997 0.027081 3 6 0 -0.983729 -0.664993 0.027076 4 1 0 1.581846 0.000001 1.090070 5 1 0 -1.777290 1.394382 0.059708 6 1 0 -1.777298 -1.394374 0.059698 7 1 0 1.925921 -0.000006 -0.684960 8 8 0 0.312275 1.151184 -0.082602 9 8 0 0.312272 -1.151186 -0.082597 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9257847 8.5789288 4.5299931 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5981755744 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000999 0.000002 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110451321 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181523 0.000000305 -0.000339613 2 6 -0.000069770 0.000702501 0.000108496 3 6 -0.000070982 -0.000702453 0.000109794 4 1 -0.000079272 0.000000192 0.000419772 5 1 -0.000076247 -0.000069601 0.000041307 6 1 -0.000076332 0.000069690 0.000041556 7 1 -0.000225942 -0.000000224 0.000011662 8 8 -0.000291931 -0.000961018 -0.000196158 9 8 -0.000291046 0.000960607 -0.000196815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181523 RMS 0.000425308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779904 RMS 0.000266666 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.37D-05 DEPred=-1.46D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 5.0454D-01 2.3346D-01 Trust test= 1.62D+00 RLast= 7.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.02261 0.02571 0.02819 0.07692 Eigenvalues --- 0.10193 0.11681 0.12007 0.15986 0.16107 Eigenvalues --- 0.22347 0.32061 0.33413 0.36115 0.36138 Eigenvalues --- 0.36941 0.38728 0.44470 0.47322 0.56837 Eigenvalues --- 0.68299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.68741502D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.29834 -3.56336 1.26502 Iteration 1 RMS(Cart)= 0.02441928 RMS(Int)= 0.00050014 Iteration 2 RMS(Cart)= 0.00053694 RMS(Int)= 0.00024152 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08375 0.00042 0.00184 0.00038 0.00221 2.08597 R2 2.06739 0.00015 -0.00104 -0.00073 -0.00177 2.06562 R3 2.69944 0.00015 -0.00253 0.00061 -0.00202 2.69742 R4 2.69944 0.00015 -0.00253 0.00061 -0.00202 2.69742 R5 2.51332 -0.00017 0.00279 -0.00165 0.00126 2.51458 R6 2.03776 -0.00001 -0.00009 0.00019 0.00010 2.03787 R7 2.62395 0.00004 -0.00076 0.00150 0.00079 2.62474 R8 2.03776 -0.00001 -0.00009 0.00019 0.00010 2.03787 R9 2.62395 0.00004 -0.00075 0.00151 0.00080 2.62475 A1 1.93365 -0.00002 0.00294 -0.00018 0.00276 1.93640 A2 1.91253 -0.00021 -0.00059 -0.00139 -0.00179 1.91074 A3 1.91253 -0.00021 -0.00060 -0.00136 -0.00179 1.91075 A4 1.91493 -0.00016 -0.00029 0.00172 0.00162 1.91654 A5 1.91492 -0.00016 -0.00028 0.00171 0.00161 1.91653 A6 1.87432 0.00078 -0.00134 -0.00052 -0.00259 1.87173 A7 2.31365 -0.00006 -0.00034 -0.00021 -0.00041 2.31325 A8 1.92852 0.00033 -0.00172 0.00015 -0.00187 1.92665 A9 2.04028 -0.00027 0.00178 0.00006 0.00198 2.04226 A10 2.31365 -0.00006 -0.00033 -0.00021 -0.00041 2.31325 A11 1.92852 0.00033 -0.00173 0.00015 -0.00187 1.92665 A12 2.04028 -0.00027 0.00178 0.00006 0.00197 2.04226 A13 1.82491 -0.00073 -0.00565 -0.00146 -0.00784 1.81707 A14 1.82491 -0.00073 -0.00565 -0.00146 -0.00784 1.81707 D1 -1.80899 0.00001 0.05250 0.01226 0.06487 -1.74412 D2 2.34755 0.00027 0.04941 0.01227 0.06157 2.40912 D3 0.26718 0.00009 0.05068 0.00956 0.06025 0.32743 D4 1.80899 -0.00001 -0.05253 -0.01221 -0.06485 1.74414 D5 -2.34754 -0.00027 -0.04944 -0.01222 -0.06155 -2.40909 D6 -0.26717 -0.00009 -0.05072 -0.00950 -0.06023 -0.32740 D7 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 D8 3.09826 0.00005 -0.00846 0.00017 -0.00821 3.09005 D9 -3.09825 -0.00005 0.00842 -0.00009 0.00825 -3.09000 D10 0.00001 0.00000 -0.00006 0.00011 0.00005 0.00006 D11 -0.16767 0.00001 -0.03142 -0.00605 -0.03730 -0.20497 D12 3.00972 -0.00003 -0.02444 -0.00609 -0.03043 2.97929 D13 0.16765 -0.00001 0.03152 0.00588 0.03723 0.20488 D14 -3.00972 0.00003 0.02447 0.00603 0.03040 -2.97933 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.077211 0.001800 NO RMS Displacement 0.024555 0.001200 NO Predicted change in Energy=-1.460004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143619 -0.000001 0.050507 2 6 0 0.975494 -0.665327 0.042006 3 6 0 0.975498 0.665330 0.041995 4 1 0 -1.560342 -0.000033 1.072670 5 1 0 1.767666 -1.394427 0.103723 6 1 0 1.767675 1.394425 0.103704 7 1 0 -1.941379 0.000022 -0.696753 8 8 0 -0.315566 -1.149222 -0.125919 9 8 0 -0.315571 1.149234 -0.125866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221119 0.000000 3 C 2.221125 1.330657 0.000000 4 H 1.103846 2.816975 2.816999 0.000000 5 H 3.228441 1.078393 2.207699 3.736151 0.000000 6 H 3.228449 2.207700 1.078393 3.736188 2.788852 7 H 1.093078 3.081656 3.081649 1.809986 4.042556 8 O 1.427413 1.388952 2.233303 2.075264 2.110146 9 O 1.427415 2.233307 1.388956 2.075273 3.295875 6 7 8 9 6 H 0.000000 7 H 4.042545 0.000000 8 O 3.295870 2.071203 0.000000 9 O 2.110150 2.071196 2.298456 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136966 0.000004 0.096771 2 6 0 -0.981195 0.665328 0.032716 3 6 0 -0.981199 -0.665329 0.032688 4 1 0 1.526744 0.000022 1.129509 5 1 0 -1.774714 1.394426 0.073650 6 1 0 -1.774720 -1.394426 0.073595 7 1 0 1.954046 -0.000009 -0.629315 8 8 0 0.313823 1.149226 -0.101293 9 8 0 0.313829 -1.149230 -0.101268 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9493613 8.5732689 4.5485135 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7207699071 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 0.002369 -0.000001 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110474179 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000812612 0.000000163 -0.000192934 2 6 0.000150339 0.000856522 -0.000039010 3 6 0.000146561 -0.000855098 -0.000031991 4 1 -0.000044728 0.000001103 0.000155693 5 1 -0.000085564 -0.000084494 0.000019123 6 1 -0.000086013 0.000084648 0.000020482 7 1 -0.000050593 -0.000000981 -0.000106029 8 8 -0.000423651 -0.000996397 0.000089209 9 8 -0.000418964 0.000994533 0.000085458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996397 RMS 0.000414150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691137 RMS 0.000236654 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.29D-05 DEPred=-1.46D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0376D-01 Trust test= 1.57D+00 RLast= 1.68D-01 DXMaxT set to 5.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.02273 0.02575 0.02819 0.07747 Eigenvalues --- 0.10162 0.11659 0.11972 0.15980 0.16121 Eigenvalues --- 0.22258 0.31824 0.32542 0.36094 0.36138 Eigenvalues --- 0.36496 0.38650 0.44346 0.47866 0.56323 Eigenvalues --- 0.67619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.72530892D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94949 -0.59966 0.35640 0.29377 Iteration 1 RMS(Cart)= 0.00955862 RMS(Int)= 0.00017554 Iteration 2 RMS(Cart)= 0.00008119 RMS(Int)= 0.00016206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08597 0.00016 -0.00049 0.00032 -0.00017 2.08579 R2 2.06562 0.00011 0.00072 0.00038 0.00110 2.06672 R3 2.69742 0.00017 0.00124 0.00012 0.00143 2.69885 R4 2.69742 0.00017 0.00123 0.00012 0.00143 2.69885 R5 2.51458 -0.00026 -0.00120 0.00009 -0.00119 2.51338 R6 2.03787 0.00000 -0.00004 0.00003 0.00000 2.03786 R7 2.62474 0.00024 -0.00001 0.00048 0.00045 2.62519 R8 2.03787 0.00000 -0.00004 0.00003 0.00000 2.03786 R9 2.62475 0.00023 -0.00001 0.00048 0.00044 2.62518 A1 1.93640 0.00004 -0.00208 0.00077 -0.00129 1.93511 A2 1.91074 -0.00018 -0.00023 0.00004 -0.00030 1.91044 A3 1.91075 -0.00019 -0.00023 0.00002 -0.00031 1.91043 A4 1.91654 -0.00017 -0.00024 -0.00049 -0.00086 1.91568 A5 1.91653 -0.00017 -0.00024 -0.00048 -0.00084 1.91569 A6 1.87173 0.00069 0.00317 0.00010 0.00377 1.87550 A7 2.31325 -0.00003 0.00031 -0.00002 0.00021 2.31345 A8 1.92665 0.00030 0.00168 -0.00001 0.00187 1.92852 A9 2.04226 -0.00027 -0.00184 0.00003 -0.00189 2.04037 A10 2.31325 -0.00003 0.00031 -0.00002 0.00021 2.31345 A11 1.92665 0.00030 0.00168 -0.00002 0.00187 1.92852 A12 2.04226 -0.00027 -0.00184 0.00003 -0.00189 2.04037 A13 1.81707 -0.00063 0.00070 -0.00012 0.00108 1.81815 A14 1.81707 -0.00063 0.00070 -0.00013 0.00108 1.81815 D1 -1.74412 -0.00011 -0.02673 0.00030 -0.02649 -1.77061 D2 2.40912 0.00007 -0.02385 -0.00037 -0.02415 2.38497 D3 0.32743 -0.00003 -0.02530 0.00041 -0.02486 0.30257 D4 1.74414 0.00011 0.02672 -0.00034 0.02645 1.77060 D5 -2.40909 -0.00007 0.02385 0.00034 0.02411 -2.38499 D6 -0.32740 0.00003 0.02529 -0.00045 0.02481 -0.30259 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 3.09005 0.00007 0.00481 0.00007 0.00486 3.09491 D9 -3.09000 -0.00008 -0.00483 -0.00014 -0.00493 -3.09493 D10 0.00006 0.00000 -0.00001 -0.00008 -0.00009 -0.00003 D11 -0.20497 0.00010 0.01590 -0.00019 0.01567 -0.18930 D12 2.97929 0.00003 0.01188 -0.00031 0.01153 2.99082 D13 0.20488 -0.00009 -0.01589 0.00031 -0.01553 0.18936 D14 -2.97933 -0.00003 -0.01187 0.00036 -0.01148 -2.99081 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.028668 0.001800 NO RMS Displacement 0.009554 0.001200 NO Predicted change in Energy=-1.026181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144070 0.000000 0.053251 2 6 0 0.976926 -0.665014 0.040091 3 6 0 0.976925 0.665012 0.040117 4 1 0 -1.575512 0.000004 1.069191 5 1 0 1.769387 -1.394273 0.095886 6 1 0 1.769384 1.394272 0.095932 7 1 0 -1.932327 -0.000001 -0.704868 8 8 0 -0.315429 -1.151430 -0.111768 9 8 0 -0.315426 1.151430 -0.111766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222845 0.000000 3 C 2.222843 1.330026 0.000000 4 H 1.103755 2.831295 2.831283 0.000000 5 H 3.230177 1.078391 2.207207 3.752290 0.000000 6 H 3.230174 2.207208 1.078391 3.752272 2.788545 7 H 1.093661 3.075867 3.075872 1.809585 4.035825 8 O 1.428169 1.389188 2.234438 2.075638 2.109159 9 O 1.428171 2.234435 1.389187 2.075634 3.296994 6 7 8 9 6 H 0.000000 7 H 4.035832 0.000000 8 O 3.296997 2.071694 0.000000 9 O 2.109157 2.071698 2.302860 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138262 -0.000006 0.089328 2 6 0 -0.981946 0.665017 0.030143 3 6 0 -0.981951 -0.665009 0.030160 4 1 0 1.547554 -0.000018 1.114391 5 1 0 -1.775428 1.394280 0.068731 6 1 0 -1.775438 -1.394265 0.068759 7 1 0 1.942787 -0.000003 -0.651505 8 8 0 0.313403 1.151429 -0.093629 9 8 0 0.313390 -1.151431 -0.093642 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9472593 8.5620834 4.5387698 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6389606871 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000895 0.000003 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110476936 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023958 0.000000967 0.000080995 2 6 0.000027775 0.000078629 0.000061165 3 6 0.000028383 -0.000079091 0.000056697 4 1 -0.000011305 -0.000000665 0.000016519 5 1 -0.000014288 -0.000007578 -0.000000040 6 1 -0.000013967 0.000007370 -0.000000639 7 1 -0.000008019 0.000000422 0.000045443 8 8 0.000008787 -0.000042949 -0.000131293 9 8 0.000006593 0.000042895 -0.000128847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131293 RMS 0.000050476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053833 RMS 0.000026363 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-06 DEPred=-1.03D-06 R= 2.69D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 8.4721D-01 2.0436D-01 Trust test= 2.69D+00 RLast= 6.81D-02 DXMaxT set to 5.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.02269 0.02551 0.02819 0.07682 Eigenvalues --- 0.10131 0.11687 0.12004 0.15913 0.15983 Eigenvalues --- 0.22297 0.26272 0.32140 0.33987 0.36138 Eigenvalues --- 0.36157 0.37377 0.38691 0.44404 0.49031 Eigenvalues --- 0.57102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.45111640D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94615 0.32269 -0.39086 0.16223 -0.04021 Iteration 1 RMS(Cart)= 0.00593944 RMS(Int)= 0.00002646 Iteration 2 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08579 0.00002 0.00051 -0.00010 0.00041 2.08620 R2 2.06672 -0.00003 -0.00047 -0.00007 -0.00053 2.06619 R3 2.69885 0.00004 -0.00047 0.00010 -0.00037 2.69848 R4 2.69885 0.00004 -0.00047 0.00009 -0.00038 2.69848 R5 2.51338 -0.00005 0.00024 -0.00006 0.00018 2.51357 R6 2.03786 -0.00001 0.00003 -0.00002 0.00001 2.03788 R7 2.62519 0.00003 0.00022 0.00014 0.00036 2.62555 R8 2.03786 -0.00001 0.00003 -0.00002 0.00001 2.03788 R9 2.62518 0.00003 0.00022 0.00014 0.00036 2.62555 A1 1.93511 -0.00002 0.00061 0.00005 0.00066 1.93578 A2 1.91044 0.00002 -0.00046 0.00029 -0.00015 1.91029 A3 1.91043 0.00003 -0.00045 0.00030 -0.00015 1.91029 A4 1.91568 0.00000 0.00049 -0.00030 0.00018 1.91587 A5 1.91569 0.00000 0.00048 -0.00031 0.00018 1.91587 A6 1.87550 -0.00002 -0.00072 -0.00004 -0.00077 1.87473 A7 2.31345 0.00001 -0.00009 0.00013 0.00004 2.31350 A8 1.92852 0.00001 -0.00047 0.00001 -0.00046 1.92806 A9 2.04037 -0.00002 0.00049 -0.00015 0.00034 2.04070 A10 2.31345 0.00001 -0.00009 0.00013 0.00004 2.31350 A11 1.92852 0.00001 -0.00047 0.00001 -0.00046 1.92806 A12 2.04037 -0.00002 0.00049 -0.00015 0.00034 2.04070 A13 1.81815 -0.00001 -0.00192 -0.00008 -0.00201 1.81614 A14 1.81815 -0.00001 -0.00192 -0.00008 -0.00201 1.81614 D1 -1.77061 0.00002 0.01572 -0.00005 0.01568 -1.75493 D2 2.38497 0.00003 0.01495 -0.00011 0.01484 2.39981 D3 0.30257 0.00005 0.01452 0.00045 0.01497 0.31754 D4 1.77060 -0.00002 -0.01571 0.00006 -0.01566 1.75494 D5 -2.38499 -0.00003 -0.01494 0.00012 -0.01482 -2.39980 D6 -0.30259 -0.00005 -0.01451 -0.00044 -0.01495 -0.31754 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.09491 -0.00002 -0.00194 -0.00021 -0.00214 3.09277 D9 -3.09493 0.00002 0.00195 0.00022 0.00217 -3.09276 D10 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00001 D11 -0.18930 -0.00004 -0.00899 -0.00029 -0.00927 -0.19858 D12 2.99082 -0.00002 -0.00736 -0.00011 -0.00747 2.98335 D13 0.18936 0.00004 0.00896 0.00026 0.00921 0.19857 D14 -2.99081 0.00002 0.00735 0.00010 0.00745 -2.98336 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.018517 0.001800 NO RMS Displacement 0.005948 0.001200 NO Predicted change in Energy=-2.092273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143273 0.000000 0.051494 2 6 0 0.975889 -0.665061 0.041003 3 6 0 0.975890 0.665061 0.041011 4 1 0 -1.565713 -0.000012 1.071443 5 1 0 1.768021 -1.394359 0.100941 6 1 0 1.768022 1.394358 0.100959 7 1 0 -1.937563 0.000009 -0.699893 8 8 0 -0.315707 -1.150943 -0.120458 9 8 0 -0.315708 1.150948 -0.120433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221096 0.000000 3 C 2.221096 1.330122 0.000000 4 H 1.103971 2.822028 2.822031 0.000000 5 H 3.228361 1.078397 2.207322 3.741638 0.000000 6 H 3.228362 2.207322 1.078397 3.741643 2.788716 7 H 1.093379 3.078871 3.078870 1.809946 4.039424 8 O 1.427972 1.389379 2.234316 2.075520 2.109547 9 O 1.427972 2.234317 1.389379 2.075522 3.296895 6 7 8 9 6 H 0.000000 7 H 4.039422 0.000000 8 O 3.296894 2.071437 0.000000 9 O 2.109548 2.071437 2.301891 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136910 0.000001 0.093859 2 6 0 -0.981363 0.665061 0.031569 3 6 0 -0.981363 -0.665061 0.031565 4 1 0 1.534288 0.000004 1.123832 5 1 0 -1.774723 1.394358 0.072131 6 1 0 -1.774723 -1.394358 0.072122 7 1 0 1.949332 -0.000001 -0.637884 8 8 0 0.313795 1.150945 -0.098262 9 8 0 0.313796 -1.150946 -0.098258 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9524239 8.5605267 4.5432863 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6657640932 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000570 -0.000003 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110479142 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037527 0.000000059 -0.000027942 2 6 0.000027964 0.000015959 0.000000677 3 6 0.000027553 -0.000015704 0.000001667 4 1 0.000021311 0.000000160 -0.000006196 5 1 -0.000003865 -0.000005299 -0.000000383 6 1 -0.000003891 0.000005325 -0.000000143 7 1 -0.000007079 -0.000000139 0.000001609 8 8 -0.000012527 -0.000002916 0.000015645 9 8 -0.000011939 0.000002556 0.000015067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037527 RMS 0.000014470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024129 RMS 0.000009219 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.21D-06 DEPred=-2.09D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 8.4721D-01 1.2298D-01 Trust test= 1.05D+00 RLast= 4.10D-02 DXMaxT set to 5.04D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00259 0.02272 0.02552 0.02820 0.07733 Eigenvalues --- 0.10182 0.11680 0.11995 0.15754 0.15982 Eigenvalues --- 0.22274 0.26490 0.32200 0.34089 0.36138 Eigenvalues --- 0.36157 0.37806 0.38671 0.44372 0.49162 Eigenvalues --- 0.56900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.80357 0.14689 0.09008 -0.10604 0.06551 Iteration 1 RMS(Cart)= 0.00038998 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08620 -0.00001 -0.00003 -0.00003 -0.00006 2.08614 R2 2.06619 0.00000 0.00003 0.00002 0.00005 2.06623 R3 2.69848 0.00000 0.00002 0.00002 0.00004 2.69852 R4 2.69848 0.00000 0.00002 0.00002 0.00004 2.69852 R5 2.51357 -0.00001 -0.00002 0.00000 -0.00003 2.51354 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R7 2.62555 0.00002 -0.00005 0.00007 0.00002 2.62557 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R9 2.62555 0.00002 -0.00005 0.00007 0.00002 2.62557 A1 1.93578 0.00001 -0.00010 0.00010 0.00000 1.93577 A2 1.91029 -0.00001 -0.00004 -0.00006 -0.00011 1.91018 A3 1.91029 -0.00001 -0.00004 -0.00006 -0.00011 1.91018 A4 1.91587 0.00001 0.00007 0.00002 0.00008 1.91595 A5 1.91587 0.00001 0.00007 0.00002 0.00008 1.91595 A6 1.87473 -0.00001 0.00004 -0.00002 0.00005 1.87478 A7 2.31350 0.00001 -0.00001 0.00006 0.00004 2.31354 A8 1.92806 0.00000 0.00003 -0.00001 0.00003 1.92810 A9 2.04070 0.00000 -0.00001 -0.00005 -0.00007 2.04064 A10 2.31350 0.00001 -0.00001 0.00006 0.00004 2.31354 A11 1.92806 0.00000 0.00003 -0.00001 0.00003 1.92810 A12 2.04070 0.00000 -0.00001 -0.00005 -0.00007 2.04064 A13 1.81614 0.00001 0.00011 0.00002 0.00016 1.81630 A14 1.81614 0.00001 0.00011 0.00002 0.00016 1.81630 D1 -1.75493 0.00001 -0.00111 0.00013 -0.00099 -1.75592 D2 2.39981 0.00000 -0.00101 0.00004 -0.00096 2.39884 D3 0.31754 -0.00001 -0.00115 0.00000 -0.00114 0.31640 D4 1.75494 -0.00001 0.00111 -0.00013 0.00098 1.75592 D5 -2.39980 0.00000 0.00100 -0.00004 0.00096 -2.39884 D6 -0.31754 0.00001 0.00115 -0.00001 0.00114 -0.31640 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09277 0.00000 0.00020 -0.00002 0.00018 3.09295 D9 -3.09276 0.00000 -0.00020 0.00001 -0.00019 -3.09295 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.19858 0.00001 0.00071 0.00000 0.00071 -0.19787 D12 2.98335 0.00000 0.00055 0.00000 0.00055 2.98391 D13 0.19857 -0.00001 -0.00071 0.00002 -0.00069 0.19787 D14 -2.98336 0.00000 -0.00055 0.00000 -0.00054 -2.98390 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-3.521663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9118 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4514 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4514 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7711 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.771 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4139 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5536 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4698 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9238 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5536 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4698 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9238 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0572 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0572 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5503 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4987 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.1938 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5505 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4985 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.1935 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.2026 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2021 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3777 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9336 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.377 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143273 0.000000 0.051494 2 6 0 0.975889 -0.665061 0.041003 3 6 0 0.975890 0.665061 0.041011 4 1 0 -1.565713 -0.000012 1.071443 5 1 0 1.768021 -1.394359 0.100941 6 1 0 1.768022 1.394358 0.100959 7 1 0 -1.937563 0.000009 -0.699893 8 8 0 -0.315707 -1.150943 -0.120458 9 8 0 -0.315708 1.150948 -0.120433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221096 0.000000 3 C 2.221096 1.330122 0.000000 4 H 1.103971 2.822028 2.822031 0.000000 5 H 3.228361 1.078397 2.207322 3.741638 0.000000 6 H 3.228362 2.207322 1.078397 3.741643 2.788716 7 H 1.093379 3.078871 3.078870 1.809946 4.039424 8 O 1.427972 1.389379 2.234316 2.075520 2.109547 9 O 1.427972 2.234317 1.389379 2.075522 3.296895 6 7 8 9 6 H 0.000000 7 H 4.039422 0.000000 8 O 3.296894 2.071437 0.000000 9 O 2.109548 2.071437 2.301891 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136910 0.000001 0.093859 2 6 0 -0.981363 0.665061 0.031569 3 6 0 -0.981363 -0.665061 0.031565 4 1 0 1.534288 0.000004 1.123832 5 1 0 -1.774723 1.394358 0.072131 6 1 0 -1.774723 -1.394358 0.072122 7 1 0 1.949332 -0.000001 -0.637884 8 8 0 0.313795 1.150945 -0.098262 9 8 0 0.313796 -1.150946 -0.098258 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9524239 8.5605267 4.5432863 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -19.17677 -19.17677 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36717 -0.35246 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11925 0.13059 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16677 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53323 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82783 0.83252 0.86842 0.89891 0.96006 Alpha virt. eigenvalues -- 1.00703 1.03436 1.05747 1.05966 1.15364 Alpha virt. eigenvalues -- 1.21345 1.28703 1.39388 1.44129 1.45442 Alpha virt. eigenvalues -- 1.51821 1.57128 1.68539 1.71643 1.86118 Alpha virt. eigenvalues -- 1.91130 1.93717 1.97945 1.99323 2.06405 Alpha virt. eigenvalues -- 2.14238 2.18738 2.24272 2.26754 2.37801 Alpha virt. eigenvalues -- 2.42050 2.52263 2.55136 2.68955 2.71578 Alpha virt. eigenvalues -- 2.72854 2.86869 2.90455 3.10265 3.91132 Alpha virt. eigenvalues -- 4.02931 4.14598 4.29393 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00004 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00001 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00002 0.00000 0.00000 0.00029 9 3PZ 0.00000 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00000 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70182 -0.70214 17 2S 0.00017 0.00022 -0.00034 0.03426 -0.03497 18 2PX 0.00030 0.00020 0.00006 0.00078 -0.00077 19 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00177 -0.00115 0.00055 -0.00468 0.01146 22 3PX -0.00162 -0.00041 0.00114 -0.00018 -0.00014 23 3PY -0.00016 -0.00050 -0.00080 -0.00011 -0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 28 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70181 0.70215 32 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 33 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 34 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 36 3S 0.00174 -0.00119 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0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53915 72 2PY 0.00000 0.66470 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73076 75 3PX 0.14002 0.00000 0.00000 0.00000 0.14728 76 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27081 77 3PZ 0.00000 0.42625 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67257 4 2PY 0.53052 5 2PZ 0.78000 6 3S 0.45825 7 3PX 0.18292 8 3PY 0.09874 9 3PZ 0.29803 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62555 19 2PY 0.77079 20 2PZ 0.64300 21 3S 0.44912 22 3PX 0.11663 23 3PY 0.16230 24 3PZ 0.43844 25 4XX 0.01377 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62555 34 2PY 0.77079 35 2PZ 0.64300 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16230 39 3PZ 0.43844 40 4XX 0.01377 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53980 47 2S 0.32560 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53975 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81764 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68728 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81764 72 2PY 0.96238 73 2PZ 1.13056 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68728 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655130 -0.060708 -0.060708 0.352107 0.006379 0.006379 2 C -0.060708 4.824623 0.629366 0.007492 0.372553 -0.041803 3 C -0.060708 0.629366 4.824621 0.007492 -0.041803 0.372553 4 H 0.352107 0.007492 0.007492 0.673700 -0.000051 -0.000051 5 H 0.006379 0.372553 -0.041803 -0.000051 0.529482 0.000925 6 H 0.006379 -0.041803 0.372553 -0.000051 0.000925 0.529482 7 H 0.370659 0.004578 0.004578 -0.067024 -0.000198 -0.000198 8 O 0.264426 0.249820 -0.046106 -0.054130 -0.034817 0.002674 9 O 0.264425 -0.046106 0.249820 -0.054130 0.002674 -0.034817 7 8 9 1 C 0.370659 0.264426 0.264425 2 C 0.004578 0.249820 -0.046106 3 C 0.004578 -0.046106 0.249820 4 H -0.067024 -0.054130 -0.054130 5 H -0.000198 -0.034817 0.002674 6 H -0.000198 0.002674 -0.034817 7 H 0.593372 -0.032264 -0.032264 8 O -0.032264 8.165760 -0.042690 9 O -0.032264 -0.042690 8.165760 Mulliken charges: 1 1 C 0.201910 2 C 0.060185 3 C 0.060186 4 H 0.134596 5 H 0.164854 6 H 0.164854 7 H 0.158760 8 O -0.472673 9 O -0.472673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495265 2 C 0.225039 3 C 0.225041 8 O -0.472673 9 O -0.472673 Electronic spatial extent (au): = 296.4255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3878 Tot= 0.7100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8551 ZZ= -29.5572 XY= 0.0000 XZ= -0.0999 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.0999 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1004 YYY= 0.0000 ZZZ= -0.8357 XYY= -6.3060 XXY= 0.0000 XXZ= -0.3971 XZZ= 3.2715 YZZ= 0.0000 YYZ= 0.3640 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6478 YYYY= -155.0367 ZZZZ= -35.1770 XXXY= 0.0000 XXXZ= -3.0415 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6551 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0872 ZZXY= 0.0000 N-N= 1.776657640932D+02 E-N=-9.803371535934D+02 KE= 2.647884913842D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176770 29.026880 2 O -19.176766 29.027150 3 O -10.292834 15.888546 4 O -10.235169 15.873854 5 O -10.234268 15.887495 6 O -1.109344 2.289679 7 O -1.013671 2.786234 8 O -0.769476 1.767350 9 O -0.650076 1.926327 10 O -0.613119 1.765248 11 O -0.539385 1.341848 12 O -0.505181 1.277515 13 O -0.452073 1.631007 14 O -0.441425 1.749852 15 O -0.388712 2.034571 16 O -0.367167 2.411962 17 O -0.352462 1.370645 18 O -0.337698 2.362323 19 O -0.195934 1.975760 20 V 0.037948 1.654329 21 V 0.115633 1.811032 22 V 0.119246 1.062971 23 V 0.130588 1.302229 24 V 0.141138 1.852337 25 V 0.166533 1.457591 26 V 0.166768 1.208990 27 V 0.194720 2.514181 28 V 0.324174 1.770151 29 V 0.391480 2.409945 30 V 0.482866 1.804277 31 V 0.518161 2.099044 32 V 0.533232 2.401139 33 V 0.545194 2.660835 34 V 0.580443 1.856086 35 V 0.604323 2.568184 36 V 0.622943 2.167973 37 V 0.668657 2.012086 38 V 0.729476 2.130130 39 V 0.809670 2.683060 40 V 0.827834 2.796758 41 V 0.832523 2.633960 42 V 0.868421 2.432617 43 V 0.898909 2.691980 44 V 0.960059 3.301483 45 V 1.007029 2.498494 46 V 1.034356 2.497997 47 V 1.057468 3.079467 48 V 1.059658 2.787331 49 V 1.153638 2.738072 50 V 1.213445 2.662316 51 V 1.287028 3.091363 52 V 1.393881 2.491821 53 V 1.441287 2.704927 54 V 1.454417 2.736818 55 V 1.518209 2.852363 56 V 1.571276 2.712097 57 V 1.685394 2.815752 58 V 1.716431 2.747244 59 V 1.861178 3.318958 60 V 1.911298 3.618390 61 V 1.937171 3.621237 62 V 1.979447 3.840565 63 V 1.993234 3.554453 64 V 2.064053 3.604765 65 V 2.142384 3.557229 66 V 2.187382 3.889506 67 V 2.242722 3.531735 68 V 2.267538 3.591316 69 V 2.378010 3.637162 70 V 2.420503 3.728382 71 V 2.522633 3.775867 72 V 2.551357 4.350601 73 V 2.689551 4.423545 74 V 2.715778 4.283909 75 V 2.728543 4.876668 76 V 2.868695 4.609117 77 V 2.904547 4.700063 78 V 3.102648 4.777107 79 V 3.911323 10.626532 80 V 4.029313 11.035567 81 V 4.145979 10.298890 82 V 4.293925 10.139452 83 V 4.337286 10.004293 Total kinetic energy from orbitals= 2.647884913842D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C3H4O2|LH3115|21-F eb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.14327 33401,-0.0000001511,0.0514935286|C,0.9758893641,-0.6650606063,0.041002 751|C,0.975889885,0.6650609373,0.0410112049|H,-1.5657130582,-0.0000123 732,1.0714430891|H,1.7680205611,-1.3943587256,0.1009413052|H,1.7680217 195,1.3943575652,0.1009586661|H,-1.9375631256,0.0000089633,-0.69989299 89|O,-0.3157072844,-1.1509433814,-0.120457963|O,-0.3157077215,1.150947 7719,-0.1204325831||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791 |RMSD=7.010e-009|RMSF=1.447e-005|Dipole=0.2301601,-0.0000013,0.1582617 |Quadrupole=3.5411625,-2.2563029,-1.2848596,0.0000009,0.192478,-0.0000 254|PG=C01 [X(C3H4O2)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:19:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1432733401,-0.0000001511,0.0514935286 C,0,0.9758893641,-0.6650606063,0.041002751 C,0,0.975889885,0.6650609373,0.0410112049 H,0,-1.5657130582,-0.0000123732,1.0714430891 H,0,1.7680205611,-1.3943587256,0.1009413052 H,0,1.7680217195,1.3943575652,0.1009586661 H,0,-1.9375631256,0.0000089633,-0.6998929989 O,0,-0.3157072844,-1.1509433814,-0.120457963 O,0,-0.3157077215,1.1509477719,-0.1204325831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9118 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4514 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4514 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7711 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.771 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4139 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5536 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4698 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.9238 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5536 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4698 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.9238 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.0572 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0572 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -100.5503 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 137.4987 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 18.1938 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 100.5505 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -137.4985 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -18.1935 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 177.2026 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -177.2021 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -11.3777 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 170.9336 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 11.377 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -170.934 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 -1.143273 0.000000 0.051494 2 6 0 0.975889 -0.665061 0.041003 3 6 0 0.975890 0.665061 0.041011 4 1 0 -1.565713 -0.000012 1.071443 5 1 0 1.768021 -1.394359 0.100941 6 1 0 1.768022 1.394358 0.100959 7 1 0 -1.937563 0.000009 -0.699893 8 8 0 -0.315707 -1.150943 -0.120458 9 8 0 -0.315708 1.150948 -0.120433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221096 0.000000 3 C 2.221096 1.330122 0.000000 4 H 1.103971 2.822028 2.822031 0.000000 5 H 3.228361 1.078397 2.207322 3.741638 0.000000 6 H 3.228362 2.207322 1.078397 3.741643 2.788716 7 H 1.093379 3.078871 3.078870 1.809946 4.039424 8 O 1.427972 1.389379 2.234316 2.075520 2.109547 9 O 1.427972 2.234317 1.389379 2.075522 3.296895 6 7 8 9 6 H 0.000000 7 H 4.039422 0.000000 8 O 3.296894 2.071437 0.000000 9 O 2.109548 2.071437 2.301891 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136910 0.000001 0.093859 2 6 0 -0.981363 0.665061 0.031569 3 6 0 -0.981363 -0.665061 0.031565 4 1 0 1.534288 0.000004 1.123832 5 1 0 -1.774723 1.394358 0.072131 6 1 0 -1.774723 -1.394358 0.072122 7 1 0 1.949332 -0.000001 -0.637884 8 8 0 0.313795 1.150945 -0.098262 9 8 0 0.313796 -1.150946 -0.098258 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9524239 8.5605267 4.5432863 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148448762933 0.000001492522 0.177368510441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148448762933 0.000001492522 0.177368510441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148448762933 0.000001492522 0.177368510441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148448762933 0.000001492522 0.177368510441 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854507521544 1.256782292751 0.059657147688 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854507521544 1.256782292751 0.059657147688 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854507521544 1.256782292751 0.059657147688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854507521544 1.256782292751 0.059657147688 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854507369619 -1.256783148080 0.059649418389 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854507369619 -1.256783148080 0.059649418389 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854507369619 -1.256783148080 0.059649418389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854507369619 -1.256783148080 0.059649418389 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.899384291783 0.000006711538 2.123734296780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.899384291783 0.000006711538 2.123734296780 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353741104520 2.634954375186 0.136307597281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353741104520 2.634954375186 0.136307597281 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353740894786 -2.634955676908 0.136290702222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.353740894786 -2.634955676908 0.136290702222 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683704037837 -0.000001773729 -1.205425990931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.683704037837 -0.000001773729 -1.205425990931 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592985755113 2.174971467624 -0.185688313226 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.592985755113 2.174971467624 -0.185688313226 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.592985755113 2.174971467624 -0.185688313226 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592985755113 2.174971467624 -0.185688313226 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592988049770 -2.174972400030 -0.185681319831 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.592988049770 -2.174972400030 -0.185681319831 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.592988049770 -2.174972400030 -0.185681319831 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592988049770 -2.174972400030 -0.185681319831 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6657640932 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_13dioxol2_optmin_B3LYP_+pop__test3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110479142 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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 canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 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) (A) (A) (A) (A) (A) (A) (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 -- -19.17677 -19.17677 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36717 -0.35246 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11925 0.13059 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16677 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53323 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82783 0.83252 0.86842 0.89891 0.96006 Alpha virt. eigenvalues -- 1.00703 1.03436 1.05747 1.05966 1.15364 Alpha virt. eigenvalues -- 1.21345 1.28703 1.39388 1.44129 1.45442 Alpha virt. eigenvalues -- 1.51821 1.57128 1.68539 1.71643 1.86118 Alpha virt. eigenvalues -- 1.91130 1.93717 1.97945 1.99323 2.06405 Alpha virt. eigenvalues -- 2.14238 2.18738 2.24272 2.26754 2.37801 Alpha virt. eigenvalues -- 2.42050 2.52263 2.55136 2.68955 2.71578 Alpha virt. eigenvalues -- 2.72854 2.86869 2.90455 3.10265 3.91132 Alpha virt. eigenvalues -- 4.02931 4.14598 4.29393 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00002 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY -0.00042 0.00002 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00013 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00003 0.00076 0.00058 -0.00191 0.00000 8 3PY 0.00119 -0.00005 0.00000 0.00000 -0.00029 9 3PZ 0.00002 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00002 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70171 0.70225 17 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 18 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 19 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 20 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S 0.00170 -0.00125 0.00055 -0.00468 -0.01147 22 3PX 0.00160 -0.00050 0.00114 -0.00018 0.00014 23 3PY 0.00013 -0.00051 -0.00080 -0.00011 0.00280 24 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 25 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 28 4XY -0.00003 0.00010 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70192 -0.70204 32 2S 0.00018 0.00022 -0.00034 0.03427 -0.03496 33 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 34 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 35 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S -0.00180 -0.00109 0.00055 -0.00469 0.01146 37 3PX -0.00163 -0.00035 0.00114 -0.00018 -0.00014 38 3PY 0.00017 0.00050 0.00080 0.00011 0.00280 39 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 40 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 43 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00001 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00028 0.00010 0.00066 0.00115 0.00121 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00027 0.00013 0.00066 0.00115 -0.00121 52 7 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00001 0.00014 0.00236 0.00035 0.00000 54 8 O 1S -0.66970 0.73281 -0.00007 0.00004 -0.00005 55 2S -0.01734 0.01910 0.00000 0.00043 0.00011 56 2PX 0.00021 -0.00021 -0.00010 0.00003 0.00003 57 2PY 0.00061 -0.00064 -0.00001 -0.00007 0.00003 58 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 59 3S -0.00895 0.00930 0.00124 -0.00178 0.00048 60 3PX 0.00025 -0.00012 0.00058 0.00030 0.00073 61 3PY 0.00023 -0.00033 0.00046 0.00099 0.00019 62 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 63 4XX 0.00553 -0.00603 -0.00023 -0.00019 -0.00051 64 4YY 0.00553 -0.00609 -0.00054 0.00014 -0.00013 65 4ZZ 0.00551 -0.00597 0.00010 0.00040 0.00020 66 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 69 9 O 1S 0.73279 0.66972 -0.00007 0.00004 0.00005 70 2S 0.01899 0.01746 0.00000 0.00043 -0.00011 71 2PX -0.00023 -0.00019 -0.00010 0.00003 -0.00003 72 2PY 0.00067 0.00059 0.00001 0.00007 0.00003 73 2PZ 0.00012 0.00012 -0.00001 0.00004 0.00001 74 3S 0.00975 0.00846 0.00124 -0.00178 -0.00048 75 3PX -0.00026 -0.00009 0.00058 0.00030 -0.00073 76 3PY 0.00026 0.00031 -0.00046 -0.00099 0.00019 77 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 78 4XX -0.00605 -0.00551 -0.00023 -0.00019 0.00051 79 4YY -0.00605 -0.00557 -0.00054 0.00014 0.00013 80 4ZZ -0.00603 -0.00545 0.00010 0.00040 -0.00020 81 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 82 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65008 -0.61312 1 1 C 1S -0.08252 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23778 0.26936 0.00000 3 2PX -0.08472 0.00000 -0.01021 0.08638 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 0.21809 5 2PZ -0.01568 0.00000 0.01364 0.02184 0.00000 6 3S 0.02884 0.00000 -0.16664 0.25460 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03059 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00606 0.00000 -0.00130 0.01578 0.00000 10 4XX 0.00705 0.00000 0.00798 -0.00234 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 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0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53975 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81764 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68728 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81764 72 2PY 0.96238 73 2PZ 1.13056 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68728 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655130 -0.060708 -0.060708 0.352107 0.006379 0.006379 2 C -0.060708 4.824622 0.629366 0.007492 0.372553 -0.041803 3 C -0.060708 0.629366 4.824623 0.007492 -0.041803 0.372553 4 H 0.352107 0.007492 0.007492 0.673700 -0.000051 -0.000051 5 H 0.006379 0.372553 -0.041803 -0.000051 0.529482 0.000925 6 H 0.006379 -0.041803 0.372553 -0.000051 0.000925 0.529482 7 H 0.370659 0.004578 0.004578 -0.067024 -0.000198 -0.000198 8 O 0.264426 0.249820 -0.046106 -0.054130 -0.034817 0.002674 9 O 0.264425 -0.046106 0.249820 -0.054130 0.002674 -0.034817 7 8 9 1 C 0.370659 0.264426 0.264425 2 C 0.004578 0.249820 -0.046106 3 C 0.004578 -0.046106 0.249820 4 H -0.067024 -0.054130 -0.054130 5 H -0.000198 -0.034817 0.002674 6 H -0.000198 0.002674 -0.034817 7 H 0.593372 -0.032264 -0.032264 8 O -0.032264 8.165759 -0.042690 9 O -0.032264 -0.042690 8.165761 Mulliken charges: 1 1 C 0.201910 2 C 0.060185 3 C 0.060186 4 H 0.134596 5 H 0.164854 6 H 0.164854 7 H 0.158760 8 O -0.472672 9 O -0.472673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495266 2 C 0.225040 3 C 0.225040 8 O -0.472672 9 O -0.472673 APT charges: 1 1 C 0.770043 2 C 0.237577 3 C 0.237577 4 H -0.097175 5 H 0.082455 6 H 0.082455 7 H -0.046118 8 O -0.633407 9 O -0.633407 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626750 2 C 0.320032 3 C 0.320032 8 O -0.633407 9 O -0.633407 Electronic spatial extent (au): = 296.4255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3878 Tot= 0.7100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8551 ZZ= -29.5572 XY= 0.0000 XZ= -0.0999 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.0999 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1004 YYY= 0.0000 ZZZ= -0.8357 XYY= -6.3060 XXY= 0.0000 XXZ= -0.3970 XZZ= 3.2715 YZZ= 0.0000 YYZ= 0.3640 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6477 YYYY= -155.0367 ZZZZ= -35.1770 XXXY= 0.0000 XXXZ= -3.0415 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6551 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0872 ZZXY= 0.0000 N-N= 1.776657640932D+02 E-N=-9.803371564590D+02 KE= 2.647884923954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176770 29.026880 2 O -19.176766 29.027150 3 O -10.292834 15.888546 4 O -10.235170 15.873854 5 O -10.234269 15.887495 6 O -1.109344 2.289679 7 O -1.013671 2.786234 8 O -0.769476 1.767351 9 O -0.650076 1.926327 10 O -0.613120 1.765248 11 O -0.539385 1.341848 12 O -0.505181 1.277515 13 O -0.452073 1.631007 14 O -0.441425 1.749852 15 O -0.388712 2.034571 16 O -0.367167 2.411962 17 O -0.352462 1.370644 18 O -0.337698 2.362323 19 O -0.195934 1.975760 20 V 0.037948 1.654329 21 V 0.115633 1.811032 22 V 0.119246 1.062971 23 V 0.130588 1.302230 24 V 0.141138 1.852336 25 V 0.166533 1.457591 26 V 0.166768 1.208990 27 V 0.194720 2.514181 28 V 0.324174 1.770152 29 V 0.391480 2.409945 30 V 0.482866 1.804277 31 V 0.518161 2.099044 32 V 0.533232 2.401139 33 V 0.545194 2.660835 34 V 0.580443 1.856086 35 V 0.604323 2.568184 36 V 0.622943 2.167973 37 V 0.668657 2.012086 38 V 0.729476 2.130130 39 V 0.809670 2.683060 40 V 0.827834 2.796758 41 V 0.832523 2.633960 42 V 0.868421 2.432617 43 V 0.898909 2.691980 44 V 0.960059 3.301483 45 V 1.007029 2.498494 46 V 1.034356 2.497998 47 V 1.057468 3.079467 48 V 1.059658 2.787331 49 V 1.153638 2.738072 50 V 1.213445 2.662316 51 V 1.287028 3.091363 52 V 1.393881 2.491821 53 V 1.441287 2.704927 54 V 1.454417 2.736817 55 V 1.518209 2.852363 56 V 1.571276 2.712097 57 V 1.685394 2.815752 58 V 1.716431 2.747244 59 V 1.861178 3.318958 60 V 1.911298 3.618390 61 V 1.937171 3.621236 62 V 1.979447 3.840565 63 V 1.993234 3.554453 64 V 2.064053 3.604765 65 V 2.142384 3.557229 66 V 2.187382 3.889506 67 V 2.242722 3.531735 68 V 2.267538 3.591316 69 V 2.378010 3.637162 70 V 2.420503 3.728382 71 V 2.522633 3.775867 72 V 2.551357 4.350601 73 V 2.689551 4.423545 74 V 2.715778 4.283909 75 V 2.728543 4.876668 76 V 2.868695 4.609117 77 V 2.904547 4.700063 78 V 3.102648 4.777107 79 V 3.911323 10.626532 80 V 4.029313 11.035567 81 V 4.145978 10.298890 82 V 4.293925 10.139452 83 V 4.337286 10.004293 Total kinetic energy from orbitals= 2.647884923954D+02 Exact polarizability: 40.131 0.000 37.495 0.077 0.000 22.091 Approx polarizability: 51.837 0.000 68.277 -0.488 0.000 30.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0011 0.0010 2.4458 4.8487 5.1598 Low frequencies --- 152.6879 509.6767 715.4728 Diagonal vibrational polarizability: 4.9480688 3.8897287 16.5652560 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 -- 152.6877 509.6767 715.4728 Red. masses -- 2.6202 4.5512 1.4433 Frc consts -- 0.0360 0.6966 0.4353 IR Inten -- 11.3009 0.1350 44.2508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7219 780.2582 885.4934 Red. masses -- 3.6477 1.2719 8.1827 Frc consts -- 1.1288 0.4562 3.7802 IR Inten -- 13.0163 0.2015 15.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 -0.13 -0.22 -0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 -0.13 0.22 -0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 8 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.0043 1008.9821 1023.8922 Red. masses -- 3.4679 4.6299 5.3987 Frc consts -- 1.8208 2.7771 3.3347 IR Inten -- 90.8597 15.8422 15.8958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0623 1167.2272 1205.5560 Red. masses -- 1.7684 1.5613 2.3251 Frc consts -- 1.3094 1.2533 1.9910 IR Inten -- 34.1007 14.4213 171.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.6662 1315.5872 1466.7691 Red. masses -- 1.0788 1.2805 1.3629 Frc consts -- 0.9470 1.3058 1.7276 IR Inten -- 0.7419 2.4732 8.3179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4446 1702.6577 2973.5863 Red. masses -- 1.1056 5.8155 1.0725 Frc consts -- 1.6004 9.9333 5.5873 IR Inten -- 7.2724 29.6461 125.8715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3111 3300.8419 3326.2039 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2763 6.9878 7.2550 IR Inten -- 50.2915 1.4511 1.6078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.59246 210.82128 397.23255 X 0.00000 0.99999 0.00426 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42965 0.41084 0.21804 Rotational constants (GHZ): 8.95242 8.56053 4.54329 Zero-point vibrational energy 180804.2 (Joules/Mol) 43.21324 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.68 733.31 1029.40 1042.71 1122.62 (Kelvin) 1274.03 1358.21 1451.70 1473.15 1612.96 1679.38 1734.52 1756.26 1892.83 2110.35 2255.20 2449.74 4278.32 4482.23 4749.17 4785.66 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073115 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041837 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.739 Vibration 1 0.619 1.900 2.638 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.570824D-19 -19.243498 -44.309791 Total V=0 0.270390D+13 12.431991 28.625718 Vib (Bot) 0.510851D-31 -31.291706 -72.051815 Vib (Bot) 1 0.132696D+01 0.122858 0.282890 Vib (Bot) 2 0.319686D+00 -0.495277 -1.140417 Vib (V=0) 0.241982D+01 0.383783 0.883693 Vib (V=0) 1 0.191803D+01 0.282856 0.651301 Vib (V=0) 2 0.109346D+01 0.038804 0.089350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465118D+05 4.667563 10.747461 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037538 -0.000000038 -0.000027940 2 6 0.000027879 0.000015803 0.000000662 3 6 0.000027661 -0.000015692 0.000001683 4 1 0.000021319 0.000000182 -0.000006204 5 1 -0.000003874 -0.000005265 -0.000000383 6 1 -0.000003864 0.000005362 -0.000000141 7 1 -0.000007065 -0.000000122 0.000001614 8 8 -0.000012459 -0.000002853 0.000015658 9 8 -0.000012058 0.000002623 0.000015050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037538 RMS 0.000014467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024053 RMS 0.000009220 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. ITU= 0 Eigenvalues --- 0.00281 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09255 0.10351 0.10679 0.11508 0.12083 Eigenvalues --- 0.20764 0.26509 0.26678 0.29228 0.32172 Eigenvalues --- 0.34981 0.37905 0.38482 0.38966 0.42470 Eigenvalues --- 0.58837 Angle between quadratic step and forces= 62.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008807 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08620 -0.00001 0.00000 -0.00005 -0.00005 2.08616 R2 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R3 2.69848 0.00000 0.00000 0.00002 0.00002 2.69849 R4 2.69848 0.00000 0.00000 0.00002 0.00002 2.69849 R5 2.51357 -0.00001 0.00000 -0.00002 -0.00002 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62555 0.00002 0.00000 0.00006 0.00006 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62555 0.00002 0.00000 0.00006 0.00006 2.62560 A1 1.93578 0.00001 0.00000 0.00005 0.00005 1.93583 A2 1.91029 -0.00001 0.00000 -0.00010 -0.00010 1.91019 A3 1.91029 -0.00001 0.00000 -0.00010 -0.00010 1.91019 A4 1.91587 0.00001 0.00000 0.00008 0.00008 1.91594 A5 1.91587 0.00001 0.00000 0.00008 0.00008 1.91594 A6 1.87473 -0.00001 0.00000 -0.00001 -0.00001 1.87472 A7 2.31350 0.00001 0.00000 0.00008 0.00008 2.31358 A8 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A9 2.04070 0.00000 0.00000 -0.00008 -0.00008 2.04062 A10 2.31350 0.00001 0.00000 0.00009 0.00009 2.31358 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.04070 0.00000 0.00000 -0.00008 -0.00008 2.04062 A13 1.81614 0.00001 0.00000 0.00007 0.00007 1.81621 A14 1.81614 0.00001 0.00000 0.00007 0.00007 1.81621 D1 -1.75493 0.00001 0.00000 -0.00013 -0.00013 -1.75507 D2 2.39981 0.00000 0.00000 -0.00018 -0.00018 2.39962 D3 0.31754 -0.00001 0.00000 -0.00031 -0.00031 0.31723 D4 1.75494 -0.00001 0.00000 0.00013 0.00013 1.75507 D5 -2.39980 0.00000 0.00000 0.00018 0.00018 -2.39962 D6 -0.31754 0.00001 0.00000 0.00031 0.00031 -0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09277 0.00000 0.00000 0.00004 0.00004 3.09281 D9 -3.09276 0.00000 0.00000 -0.00005 -0.00005 -3.09281 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.19858 0.00001 0.00000 0.00020 0.00020 -0.19838 D12 2.98335 0.00000 0.00000 0.00015 0.00015 2.98351 D13 0.19857 -0.00001 0.00000 -0.00018 -0.00018 0.19838 D14 -2.98336 0.00000 0.00000 -0.00015 -0.00015 -2.98351 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-9.090265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9118 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4514 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4514 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7711 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.771 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4139 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5536 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4698 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9238 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5536 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4698 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9238 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0572 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0572 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5503 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4987 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.1938 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5505 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4985 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.1935 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.2026 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2021 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3777 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9336 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.377 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C3H4O2|LH3115|21-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.1432733401,-0.0000001511,0.05 14935286|C,0.9758893641,-0.6650606063,0.041002751|C,0.975889885,0.6650 609373,0.0410112049|H,-1.5657130582,-0.0000123732,1.0714430891|H,1.768 0205611,-1.3943587256,0.1009413052|H,1.7680217195,1.3943575652,0.10095 86661|H,-1.9375631256,0.0000089633,-0.6998929989|O,-0.3157072844,-1.15 09433814,-0.120457963|O,-0.3157077215,1.1509477719,-0.1204325831||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=6.120e-009|RMSF=1. 447e-005|ZeroPoint=0.0688647|Thermal=0.0731147|Dipole=0.2301597,-0.000 0036,0.1582619|DipoleDeriv=1.0530527,0.0000014,-0.13455,0.000002,0.534 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Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:20:47 2018.