Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7024. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\13-dioxole\ jmol-631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 1.13693 0. 0.094 C -0.98139 -0.66506 0.0316 C -0.98139 0.66506 0.0316 H 1.94963 0. -0.63743 H -1.77469 -1.39443 0.07228 H -1.77469 1.39443 0.07228 H 1.53383 0. 1.12415 O 0.31382 1.15088 -0.0984 O 0.31382 -1.15088 -0.0984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 estimate D2E/DX2 ! ! R2 R(1,7) 1.104 estimate D2E/DX2 ! ! R3 R(1,8) 1.428 estimate D2E/DX2 ! ! R4 R(1,9) 1.428 estimate D2E/DX2 ! ! R5 R(2,3) 1.3301 estimate D2E/DX2 ! ! R6 R(2,5) 1.0784 estimate D2E/DX2 ! ! R7 R(2,9) 1.3894 estimate D2E/DX2 ! ! R8 R(3,6) 1.0784 estimate D2E/DX2 ! ! R9 R(3,8) 1.3894 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.9166 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.7743 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.7743 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4493 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4493 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4066 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5585 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.4665 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.9221 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5585 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.4665 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.9221 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.059 estimate D2E/DX2 ! ! A14 A(1,9,2) 104.059 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 137.526 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -100.5164 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 18.2196 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -137.526 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 100.5164 estimate D2E/DX2 ! ! D6 D(8,1,9,2) -18.2196 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -177.2037 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 177.2037 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,9,1) 11.394 estimate D2E/DX2 ! ! D12 D(5,2,9,1) -170.9157 estimate D2E/DX2 ! ! D13 D(2,3,8,1) -11.394 estimate D2E/DX2 ! ! D14 D(6,3,8,1) 170.9157 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 1.136931 0.000000 0.094004 2 6 0 -0.981393 -0.665056 0.031598 3 6 0 -0.981393 0.665056 0.031598 4 1 0 1.949631 0.000000 -0.637431 5 1 0 -1.774689 -1.394427 0.072276 6 1 0 -1.774689 1.394427 0.072276 7 1 0 1.533827 0.000000 1.124147 8 8 0 0.313816 1.150881 -0.098404 9 8 0 0.313816 -1.150881 -0.098404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330112 0.000000 4 H 1.093379 3.079091 3.079091 0.000000 5 H 3.228379 1.078404 2.207361 4.039637 0.000000 6 H 3.228379 2.207361 1.078404 4.039637 2.788854 7 H 1.103957 2.821754 2.821754 1.809986 3.741275 8 O 1.427959 2.234299 1.389422 2.071465 3.296904 9 O 1.427959 1.389422 2.234299 2.071465 2.109573 6 7 8 9 6 H 0.000000 7 H 3.741275 0.000000 8 O 2.109573 2.075472 0.000000 9 O 3.296904 2.075472 2.301762 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207079 -1.121859 0.000000 2 6 0 -0.066571 0.979642 0.665056 3 6 0 -0.066571 0.979642 -0.665056 4 1 0 -0.439535 -2.003544 0.000000 5 1 0 -0.105323 1.773035 1.394427 6 1 0 -0.105323 1.773035 -1.394427 7 1 0 1.271709 -1.413890 0.000000 8 8 0 -0.066571 -0.322075 -1.150881 9 8 0 -0.066571 -0.322075 1.150881 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518950 8.5609743 4.5433933 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.391322221901 -2.120005618023 0.000000000000 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 0.391322221901 -2.120005618023 0.000000000000 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 0.391322221901 -2.120005618023 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.391322221901 -2.120005618023 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.125801829827 1.851255811368 1.256773703032 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 -0.125801829827 1.851255811368 1.256773703032 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 -0.125801829827 1.851255811368 1.256773703032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.125801829827 1.851255811368 1.256773703032 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.125801829827 1.851255811368 -1.256773703032 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 -0.125801829827 1.851255811368 -1.256773703032 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 -0.125801829827 1.851255811368 -1.256773703032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.125801829827 1.851255811368 -1.256773703032 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.830601444209 -3.786148958765 0.000000000000 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 -0.830601444209 -3.786148958765 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.199031657531 3.350550234550 2.635085142301 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 -0.199031657531 3.350550234550 2.635085142301 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.199031657531 3.350550234550 -2.635085142301 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 -0.199031657531 3.350550234550 -2.635085142301 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.403182663017 -2.671865587012 0.000000000000 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 2.403182663017 -2.671865587012 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.125801829827 -0.608632621975 -2.174849901542 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 -0.125801829827 -0.608632621975 -2.174849901542 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 -0.125801829827 -0.608632621975 -2.174849901542 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.125801829827 -0.608632621975 -2.174849901542 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.125801829827 -0.608632621975 2.174849901542 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 -0.125801829827 -0.608632621975 2.174849901542 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 -0.125801829827 -0.608632621975 2.174849901542 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.125801829827 -0.608632621975 2.174849901542 0.8000000000D+00 0.1000000000D+01 There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 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 177.6656690886 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110478183 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0088 ********************************************************************** 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 -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45456 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71576 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -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 -0.00012 -0.00026 -0.00009 0.00000 4 2PY 0.00000 0.00026 0.00101 0.00015 0.00000 5 2PZ -0.00042 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00000 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00000 0.00043 -0.00038 0.00011 0.00000 8 3PY 0.00000 -0.00072 -0.00063 0.00193 0.00000 9 3PZ 0.00119 0.00000 0.00000 0.00000 -0.00029 10 4XX 0.00000 0.00005 -0.00881 -0.00009 0.00000 11 4YY 0.00000 0.00016 -0.00871 0.00025 0.00000 12 4ZZ 0.00000 0.00038 -0.00873 0.00005 0.00000 13 4XY 0.00000 -0.00006 -0.00001 -0.00012 0.00000 14 4XZ 0.00008 0.00000 0.00000 0.00000 0.00003 15 4YZ -0.00018 0.00000 0.00000 0.00000 0.00007 16 2 C 1S -0.00001 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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 0.00061 82 4XZ 0.00000 0.00147 83 4YZ 0.00000 0.00000 0.00165 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.77234 4 2PY 0.68023 5 2PZ 0.53052 6 3S 0.45824 7 3PX 0.29063 8 3PY 0.19030 9 3PZ 0.09874 10 4XX 0.00990 11 4YY 0.00782 12 4ZZ 0.00369 13 4XY 0.01715 14 4XZ 0.01234 15 4YZ 0.02373 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.64427 19 2PY 0.62425 20 2PZ 0.77080 21 3S 0.44914 22 3PX 0.44240 23 3PY 0.11267 24 3PZ 0.16230 25 4XX -0.02643 26 4YY 0.01398 27 4ZZ 0.00874 28 4XY 0.00891 29 4XZ 0.00902 30 4YZ 0.02041 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.64427 34 2PY 0.62425 35 2PZ 0.77080 36 3S 0.44914 37 3PX 0.44240 38 3PY 0.11267 39 3PZ 0.16230 40 4XX -0.02643 41 4YY 0.01398 42 4ZZ 0.00874 43 4XY 0.00891 44 4XZ 0.00902 45 4YZ 0.02041 46 4 H 1S 0.53975 47 2S 0.30148 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53981 53 2S 0.32561 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 1.12818 57 2PY 0.81998 58 2PZ 0.96242 59 3S 1.00045 60 3PX 0.68455 61 3PY 0.40662 62 3PZ 0.56004 63 4XX -0.01391 64 4YY 0.01028 65 4ZZ -0.00009 66 4XY 0.00461 67 4XZ 0.00418 68 4YZ 0.01064 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 1.12818 72 2PY 0.81998 73 2PZ 0.96242 74 3S 1.00045 75 3PX 0.68455 76 3PY 0.40662 77 3PZ 0.56004 78 4XX -0.01391 79 4YY 0.01028 80 4ZZ -0.00009 81 4XY 0.00461 82 4XZ 0.00418 83 4YZ 0.01064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655098 -0.060700 -0.060700 0.370665 0.006378 0.006378 2 C -0.060700 4.824637 0.629332 0.004577 0.372550 -0.041801 3 C -0.060700 0.629332 4.824637 0.004577 -0.041801 0.372550 4 H 0.370665 0.004577 0.004577 0.593314 -0.000197 -0.000197 5 H 0.006378 0.372550 -0.041801 -0.000197 0.529477 0.000925 6 H 0.006378 -0.041801 0.372550 -0.000197 0.000925 0.529477 7 H 0.352094 0.007496 0.007496 -0.067012 -0.000051 -0.000051 8 O 0.264435 -0.046108 0.249824 -0.032249 0.002674 -0.034815 9 O 0.264435 0.249824 -0.046108 -0.032249 -0.034815 0.002674 7 8 9 1 C 0.352094 0.264435 0.264435 2 C 0.007496 -0.046108 0.249824 3 C 0.007496 0.249824 -0.046108 4 H -0.067012 -0.032249 -0.032249 5 H -0.000051 0.002674 -0.034815 6 H -0.000051 -0.034815 0.002674 7 H 0.673747 -0.054148 -0.054148 8 O -0.054148 8.165788 -0.042714 9 O -0.054148 -0.042714 8.165788 Mulliken charges: 1 1 C 0.201917 2 C 0.060192 3 C 0.060192 4 H 0.158773 5 H 0.164860 6 H 0.164860 7 H 0.134576 8 O -0.472686 9 O -0.472686 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495266 2 C 0.225053 3 C 0.225053 8 O -0.472686 9 O -0.472686 Electronic spatial extent (au): = 296.4229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3272 Y= 0.6306 Z= 0.0000 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5125 YY= -23.0927 ZZ= -30.8547 XY= -0.5487 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6925 YY= 4.7272 ZZ= -3.0347 XY= -0.5487 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1365 YYY= -2.2871 ZZZ= 0.0000 XYY= -0.8273 XXY= -3.1825 XXZ= 0.0000 XZZ= -0.2669 YZZ= 6.3116 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6393 YYYY= -161.3746 ZZZZ= -155.0275 XXXY= 7.3952 XXXZ= 0.0000 YYYX= 8.2474 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.0634 XXZZ= -32.4567 YYZZ= -46.5979 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5234 N-N= 1.776656690886D+02 E-N=-9.803370501004D+02 KE= 2.647883816301D+02 Symmetry A' KE= 1.530459390703D+02 Symmetry A" KE= 1.117424425598D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026881 2 O -19.176756 29.027151 3 O -10.292830 15.888546 4 O -10.235176 15.873854 5 O -10.234275 15.887496 6 O -1.109334 2.289650 7 O -1.013645 2.786255 8 O -0.769480 1.767361 9 O -0.650070 1.926295 10 O -0.613112 1.765177 11 O -0.539380 1.341852 12 O -0.505187 1.277553 13 O -0.452074 1.631086 14 O -0.441426 1.749578 15 O -0.388711 2.034726 16 O -0.367161 2.411807 17 O -0.352457 1.370689 18 O -0.337659 2.362519 19 O -0.195950 1.975714 20 V 0.037932 1.654268 21 V 0.115628 1.811007 22 V 0.119248 1.063244 23 V 0.130577 1.302863 24 V 0.141120 1.851304 25 V 0.166525 1.457639 26 V 0.166782 1.208998 27 V 0.194753 2.514265 28 V 0.324149 1.770352 29 V 0.391490 2.409915 30 V 0.482848 1.804335 31 V 0.518163 2.099594 32 V 0.533245 2.400565 33 V 0.545181 2.660685 34 V 0.580428 1.856027 35 V 0.604315 2.567947 36 V 0.622945 2.168010 37 V 0.668662 2.012103 38 V 0.729466 2.130250 39 V 0.809664 2.683183 40 V 0.827838 2.796740 41 V 0.832579 2.634224 42 V 0.868414 2.432578 43 V 0.898915 2.691980 44 V 0.960045 3.301072 45 V 1.007054 2.498226 46 V 1.034375 2.498302 47 V 1.057457 3.079178 48 V 1.059637 2.787671 49 V 1.153703 2.738245 50 V 1.213435 2.662106 51 V 1.286941 3.091416 52 V 1.393871 2.491828 53 V 1.441261 2.704921 54 V 1.454558 2.736965 55 V 1.518191 2.852381 56 V 1.571282 2.712106 57 V 1.685345 2.815639 58 V 1.716502 2.747382 59 V 1.861068 3.318528 60 V 1.911386 3.617731 61 V 1.937134 3.621356 62 V 1.979431 3.841151 63 V 1.993240 3.554528 64 V 2.064133 3.604818 65 V 2.142326 3.557191 66 V 2.187326 3.889664 67 V 2.242768 3.531717 68 V 2.267610 3.591448 69 V 2.378014 3.637192 70 V 2.420479 3.728390 71 V 2.522540 3.775772 72 V 2.551305 4.350357 73 V 2.689626 4.423646 74 V 2.715763 4.283670 75 V 2.728549 4.876711 76 V 2.868679 4.609231 77 V 2.904558 4.699991 78 V 3.102596 4.776995 79 V 3.911286 10.626541 80 V 4.029302 11.035454 81 V 4.145961 10.298645 82 V 4.293934 10.139550 83 V 4.337274 10.004329 Total kinetic energy from orbitals= 2.647883816301D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019331 0.000000000 -0.000028093 2 6 0.000006659 -0.000003324 0.000001175 3 6 0.000006659 0.000003324 0.000001175 4 1 -0.000001248 0.000000000 0.000003901 5 1 0.000006146 0.000001032 -0.000001689 6 1 0.000006146 -0.000001032 -0.000001689 7 1 -0.000005886 0.000000000 0.000001079 8 8 0.000000427 0.000026780 0.000012070 9 8 0.000000427 -0.000026780 0.000012070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028093 RMS 0.000010782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027099 RMS 0.000008765 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01537 0.02290 0.02556 0.02807 0.07631 Eigenvalues --- 0.10020 0.11713 0.12021 0.15982 0.15988 Eigenvalues --- 0.22274 0.23253 0.33248 0.34425 0.36188 Eigenvalues --- 0.36188 0.38378 0.39723 0.44724 0.46925 Eigenvalues --- 0.56689 RFO step: Lambda=-1.56400131D-08 EMin= 1.53738692D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005949 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00000 0.00000 -0.00001 -0.00001 2.06618 R2 2.08618 0.00000 0.00000 0.00000 0.00000 2.08617 R3 2.69845 0.00000 0.00000 0.00001 0.00001 2.69846 R4 2.69845 0.00000 0.00000 0.00001 0.00001 2.69846 R5 2.51355 0.00001 0.00000 0.00002 0.00002 2.51357 R6 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R7 2.62563 -0.00001 0.00000 -0.00002 -0.00002 2.62561 R8 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R9 2.62563 -0.00001 0.00000 -0.00002 -0.00002 2.62561 A1 1.93586 0.00000 0.00000 -0.00001 -0.00001 1.93585 A2 1.91592 0.00000 0.00000 0.00003 0.00003 1.91596 A3 1.91592 0.00000 0.00000 0.00003 0.00003 1.91596 A4 1.91025 -0.00001 0.00000 -0.00010 -0.00010 1.91015 A5 1.91025 -0.00001 0.00000 -0.00010 -0.00010 1.91015 A6 1.87460 0.00003 0.00000 0.00014 0.00014 1.87473 A7 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A8 1.92800 0.00001 0.00000 0.00004 0.00004 1.92805 A9 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04063 A10 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A11 1.92800 0.00001 0.00000 0.00004 0.00004 1.92805 A12 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04063 A13 1.81617 -0.00002 0.00000 -0.00008 -0.00008 1.81610 A14 1.81617 -0.00002 0.00000 -0.00008 -0.00008 1.81610 D1 2.40028 0.00001 0.00000 -0.00004 -0.00004 2.40025 D2 -1.75434 0.00000 0.00000 -0.00008 -0.00008 -1.75443 D3 0.31799 -0.00001 0.00000 -0.00017 -0.00017 0.31782 D4 -2.40028 -0.00001 0.00000 0.00004 0.00004 -2.40025 D5 1.75434 0.00000 0.00000 0.00008 0.00008 1.75443 D6 -0.31799 0.00001 0.00000 0.00017 0.00017 -0.31782 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09279 0.00000 0.00000 0.00002 0.00002 -3.09277 D9 3.09279 0.00000 0.00000 -0.00002 -0.00002 3.09277 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19886 -0.00001 0.00000 -0.00012 -0.00012 0.19874 D12 -2.98304 0.00000 0.00000 -0.00013 -0.00013 -2.98318 D13 -0.19886 0.00001 0.00000 0.00012 0.00012 -0.19874 D14 2.98304 0.00000 0.00000 0.00013 0.00013 2.98318 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-7.820208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.104 -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(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9166 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7743 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7743 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4493 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4493 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4066 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5585 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4665 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9221 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5585 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4665 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9221 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.059 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.059 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.526 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5164 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.2196 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.526 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5164 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.2196 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2037 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2037 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.394 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9157 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.394 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136931 0.000000 0.094004 2 6 0 -0.981393 -0.665056 0.031598 3 6 0 -0.981393 0.665056 0.031598 4 1 0 1.949631 0.000000 -0.637431 5 1 0 -1.774689 -1.394427 0.072276 6 1 0 -1.774689 1.394427 0.072276 7 1 0 1.533827 0.000000 1.124147 8 8 0 0.313816 1.150881 -0.098404 9 8 0 0.313816 -1.150881 -0.098404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330112 0.000000 4 H 1.093379 3.079091 3.079091 0.000000 5 H 3.228379 1.078404 2.207361 4.039637 0.000000 6 H 3.228379 2.207361 1.078404 4.039637 2.788854 7 H 1.103957 2.821754 2.821754 1.809986 3.741275 8 O 1.427959 2.234299 1.389422 2.071465 3.296904 9 O 1.427959 1.389422 2.234299 2.071465 2.109573 6 7 8 9 6 H 0.000000 7 H 3.741275 0.000000 8 O 2.109573 2.075472 0.000000 9 O 3.296904 2.075472 2.301762 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207079 -1.121859 0.000000 2 6 0 -0.066571 0.979642 0.665056 3 6 0 -0.066571 0.979642 -0.665056 4 1 0 -0.439535 -2.003544 0.000000 5 1 0 -0.105323 1.773035 1.394427 6 1 0 -0.105323 1.773035 -1.394427 7 1 0 1.271709 -1.413890 0.000000 8 8 0 -0.066571 -0.322075 -1.150881 9 8 0 -0.066571 -0.322075 1.150881 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518950 8.5609743 4.5433933 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C3H4O2|CD2413|20-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.136931,0.,0.09 4004|C,-0.981393,-0.665056,0.031598|C,-0.981393,0.665056,0.031598|H,1. 949631,0.,-0.637431|H,-1.774689,-1.394427,0.072276|H,-1.774689,1.39442 7,0.072276|H,1.533827,0.,1.124147|O,0.313816,1.150881,-0.098404|O,0.31 3816,-1.150881,-0.098404||Version=EM64W-G09RevD.01|State=1-A'|HF=-267. 1104782|RMSD=5.774e-009|RMSF=1.078e-005|Dipole=-0.2340152,0.,0.1528816 |Quadrupole=3.5480497,-2.2562327,-1.291817,0.,-0.0745153,0.|PG=CS [SG( C1H2),X(C2H2O2)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:38:18 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\13-dioxole\jmol-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.136931,0.,0.094004 C,0,-0.981393,-0.665056,0.031598 C,0,-0.981393,0.665056,0.031598 H,0,1.949631,0.,-0.637431 H,0,-1.774689,-1.394427,0.072276 H,0,-1.774689,1.394427,0.072276 H,0,1.533827,0.,1.124147 O,0,0.313816,1.150881,-0.098404 O,0,0.313816,-1.150881,-0.098404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.104 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(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9166 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7743 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7743 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4493 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4493 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4066 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5585 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4665 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9221 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5585 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4665 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9221 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.059 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.059 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 137.526 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -100.5164 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 18.2196 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -137.526 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 100.5164 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -18.2196 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -177.2037 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 177.2037 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 11.394 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -170.9157 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -11.394 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 170.9157 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 1.136931 0.000000 0.094004 2 6 0 -0.981393 -0.665056 0.031598 3 6 0 -0.981393 0.665056 0.031598 4 1 0 1.949631 0.000000 -0.637431 5 1 0 -1.774689 -1.394427 0.072276 6 1 0 -1.774689 1.394427 0.072276 7 1 0 1.533827 0.000000 1.124147 8 8 0 0.313816 1.150881 -0.098404 9 8 0 0.313816 -1.150881 -0.098404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330112 0.000000 4 H 1.093379 3.079091 3.079091 0.000000 5 H 3.228379 1.078404 2.207361 4.039637 0.000000 6 H 3.228379 2.207361 1.078404 4.039637 2.788854 7 H 1.103957 2.821754 2.821754 1.809986 3.741275 8 O 1.427959 2.234299 1.389422 2.071465 3.296904 9 O 1.427959 1.389422 2.234299 2.071465 2.109573 6 7 8 9 6 H 0.000000 7 H 3.741275 0.000000 8 O 2.109573 2.075472 0.000000 9 O 3.296904 2.075472 2.301762 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207079 -1.121859 0.000000 2 6 0 -0.066571 0.979642 0.665056 3 6 0 -0.066571 0.979642 -0.665056 4 1 0 -0.439535 -2.003544 0.000000 5 1 0 -0.105323 1.773035 1.394427 6 1 0 -0.105323 1.773035 -1.394427 7 1 0 1.271709 -1.413890 0.000000 8 8 0 -0.066571 -0.322075 -1.150881 9 8 0 -0.066571 -0.322075 1.150881 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518950 8.5609743 4.5433933 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.391322221901 -2.120005618023 0.000000000000 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 0.391322221901 -2.120005618023 0.000000000000 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 0.391322221901 -2.120005618023 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.391322221901 -2.120005618023 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.125801829827 1.851255811368 1.256773703032 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 -0.125801829827 1.851255811368 1.256773703032 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 -0.125801829827 1.851255811368 1.256773703032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.125801829827 1.851255811368 1.256773703032 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.125801829827 1.851255811368 -1.256773703032 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 -0.125801829827 1.851255811368 -1.256773703032 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 -0.125801829827 1.851255811368 -1.256773703032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.125801829827 1.851255811368 -1.256773703032 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.830601444209 -3.786148958765 0.000000000000 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 -0.830601444209 -3.786148958765 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.199031657531 3.350550234550 2.635085142301 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 -0.199031657531 3.350550234550 2.635085142301 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.199031657531 3.350550234550 -2.635085142301 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 -0.199031657531 3.350550234550 -2.635085142301 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.403182663017 -2.671865587012 0.000000000000 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 2.403182663017 -2.671865587012 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.125801829827 -0.608632621975 -2.174849901542 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 -0.125801829827 -0.608632621975 -2.174849901542 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 -0.125801829827 -0.608632621975 -2.174849901542 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.125801829827 -0.608632621975 -2.174849901542 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.125801829827 -0.608632621975 2.174849901542 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 -0.125801829827 -0.608632621975 2.174849901542 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 -0.125801829827 -0.608632621975 2.174849901542 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.125801829827 -0.608632621975 2.174849901542 0.8000000000D+00 0.1000000000D+01 There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 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 177.6656690886 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\13-dioxole\jmol-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110478183 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 symmetry-blocked form, NReq=9131845. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.79D-15 4.76D-09 XBig12= 4.56D+01 5.35D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.79D-15 4.76D-09 XBig12= 1.36D+01 1.01D+00. 21 vectors produced by pass 2 Test12= 5.79D-15 4.76D-09 XBig12= 1.79D-01 1.46D-01. 21 vectors produced by pass 3 Test12= 5.79D-15 4.76D-09 XBig12= 5.29D-04 4.44D-03. 21 vectors produced by pass 4 Test12= 5.79D-15 4.76D-09 XBig12= 1.19D-06 2.33D-04. 21 vectors produced by pass 5 Test12= 5.79D-15 4.76D-09 XBig12= 1.75D-09 1.20D-05. 4 vectors produced by pass 6 Test12= 5.79D-15 4.76D-09 XBig12= 1.77D-12 2.96D-07. 1 vectors produced by pass 7 Test12= 5.79D-15 4.76D-09 XBig12= 1.37D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 131 with 21 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 -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45456 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71576 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -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 -0.00012 -0.00026 -0.00009 0.00000 4 2PY 0.00000 0.00026 0.00101 0.00015 0.00000 5 2PZ -0.00042 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00000 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00000 0.00043 -0.00038 0.00011 0.00000 8 3PY 0.00000 -0.00072 -0.00063 0.00193 0.00000 9 3PZ 0.00119 0.00000 0.00000 0.00000 -0.00029 10 4XX 0.00000 0.00005 -0.00881 -0.00009 0.00000 11 4YY 0.00000 0.00016 -0.00871 0.00025 0.00000 12 4ZZ 0.00000 0.00038 -0.00873 0.00005 0.00000 13 4XY 0.00000 -0.00006 -0.00001 -0.00012 0.00000 14 4XZ 0.00008 0.00000 0.00000 0.00000 0.00003 15 4YZ -0.00018 0.00000 0.00000 0.00000 0.00007 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70181 0.70215 17 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX 0.00000 -0.00001 0.00000 0.00005 0.00001 19 2PY 0.00030 -0.00020 -0.00006 -0.00078 -0.00077 20 2PZ -0.00008 0.00014 0.00015 0.00042 -0.00010 21 3S 0.00175 -0.00117 0.00055 -0.00468 -0.01147 22 3PX 0.00001 0.00005 0.00012 -0.00007 0.00003 23 3PY -0.00162 0.00043 -0.00113 0.00018 -0.00014 24 3PZ 0.00015 -0.00050 -0.00080 -0.00011 0.00280 25 4XX -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 26 4YY -0.00012 0.00005 0.00018 -0.00651 -0.00617 27 4ZZ -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 28 4XY 0.00000 -0.00001 -0.00005 0.00000 -0.00001 29 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 30 4YZ 0.00004 -0.00010 0.00002 -0.00002 0.00004 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 0.00000 -0.00001 0.00000 0.00005 -0.00001 34 2PY -0.00030 -0.00020 -0.00006 -0.00078 0.00077 35 2PZ -0.00008 -0.00014 -0.00015 -0.00042 -0.00010 36 3S -0.00175 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51 2S 0.30800 52 7 H 1S 0.53981 53 2S 0.32561 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 1.12818 57 2PY 0.81998 58 2PZ 0.96242 59 3S 1.00045 60 3PX 0.68455 61 3PY 0.40662 62 3PZ 0.56004 63 4XX -0.01391 64 4YY 0.01028 65 4ZZ -0.00009 66 4XY 0.00461 67 4XZ 0.00418 68 4YZ 0.01064 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 1.12818 72 2PY 0.81998 73 2PZ 0.96242 74 3S 1.00045 75 3PX 0.68455 76 3PY 0.40662 77 3PZ 0.56004 78 4XX -0.01391 79 4YY 0.01028 80 4ZZ -0.00009 81 4XY 0.00461 82 4XZ 0.00418 83 4YZ 0.01064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655099 -0.060700 -0.060700 0.370665 0.006378 0.006378 2 C -0.060700 4.824637 0.629332 0.004577 0.372550 -0.041801 3 C -0.060700 0.629332 4.824637 0.004577 -0.041801 0.372550 4 H 0.370665 0.004577 0.004577 0.593314 -0.000197 -0.000197 5 H 0.006378 0.372550 -0.041801 -0.000197 0.529477 0.000925 6 H 0.006378 -0.041801 0.372550 -0.000197 0.000925 0.529477 7 H 0.352094 0.007496 0.007496 -0.067011 -0.000051 -0.000051 8 O 0.264435 -0.046108 0.249824 -0.032249 0.002674 -0.034815 9 O 0.264435 0.249824 -0.046108 -0.032249 -0.034815 0.002674 7 8 9 1 C 0.352094 0.264435 0.264435 2 C 0.007496 -0.046108 0.249824 3 C 0.007496 0.249824 -0.046108 4 H -0.067011 -0.032249 -0.032249 5 H -0.000051 0.002674 -0.034815 6 H -0.000051 -0.034815 0.002674 7 H 0.673747 -0.054148 -0.054148 8 O -0.054148 8.165788 -0.042714 9 O -0.054148 -0.042714 8.165788 Mulliken charges: 1 1 C 0.201917 2 C 0.060192 3 C 0.060192 4 H 0.158773 5 H 0.164860 6 H 0.164860 7 H 0.134576 8 O -0.472686 9 O -0.472686 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495266 2 C 0.225053 3 C 0.225053 8 O -0.472686 9 O -0.472686 APT charges: 1 1 C 0.770044 2 C 0.237546 3 C 0.237546 4 H -0.046060 5 H 0.082465 6 H 0.082465 7 H -0.097179 8 O -0.633413 9 O -0.633413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626804 2 C 0.320011 3 C 0.320011 8 O -0.633413 9 O -0.633413 Electronic spatial extent (au): = 296.4228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3272 Y= 0.6306 Z= 0.0000 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5125 YY= -23.0927 ZZ= -30.8547 XY= -0.5487 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6925 YY= 4.7272 ZZ= -3.0347 XY= -0.5487 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1365 YYY= -2.2872 ZZZ= 0.0000 XYY= -0.8273 XXY= -3.1825 XXZ= 0.0000 XZZ= -0.2669 YZZ= 6.3116 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6393 YYYY= -161.3746 ZZZZ= -155.0275 XXXY= 7.3952 XXXZ= 0.0000 YYYX= 8.2474 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.0634 XXZZ= -32.4567 YYZZ= -46.5979 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5234 N-N= 1.776656690886D+02 E-N=-9.803370510325D+02 KE= 2.647883819083D+02 Symmetry A' KE= 1.530459393267D+02 Symmetry A" KE= 1.117424425816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026881 2 O -19.176756 29.027151 3 O -10.292830 15.888546 4 O -10.235176 15.873854 5 O -10.234275 15.887496 6 O -1.109334 2.289650 7 O -1.013645 2.786255 8 O -0.769480 1.767361 9 O -0.650070 1.926295 10 O -0.613112 1.765177 11 O -0.539380 1.341852 12 O -0.505187 1.277553 13 O -0.452074 1.631086 14 O -0.441426 1.749578 15 O -0.388711 2.034726 16 O -0.367161 2.411807 17 O -0.352457 1.370689 18 O -0.337659 2.362519 19 O -0.195950 1.975714 20 V 0.037932 1.654268 21 V 0.115628 1.811008 22 V 0.119248 1.063244 23 V 0.130577 1.302864 24 V 0.141120 1.851304 25 V 0.166525 1.457639 26 V 0.166782 1.208998 27 V 0.194753 2.514265 28 V 0.324149 1.770352 29 V 0.391490 2.409915 30 V 0.482848 1.804335 31 V 0.518163 2.099594 32 V 0.533245 2.400565 33 V 0.545181 2.660685 34 V 0.580428 1.856027 35 V 0.604315 2.567947 36 V 0.622945 2.168010 37 V 0.668662 2.012103 38 V 0.729466 2.130250 39 V 0.809664 2.683183 40 V 0.827838 2.796740 41 V 0.832579 2.634223 42 V 0.868414 2.432578 43 V 0.898914 2.691980 44 V 0.960045 3.301072 45 V 1.007054 2.498226 46 V 1.034375 2.498302 47 V 1.057457 3.079178 48 V 1.059637 2.787671 49 V 1.153703 2.738245 50 V 1.213435 2.662106 51 V 1.286941 3.091416 52 V 1.393871 2.491828 53 V 1.441261 2.704921 54 V 1.454558 2.736965 55 V 1.518191 2.852381 56 V 1.571282 2.712106 57 V 1.685345 2.815639 58 V 1.716502 2.747382 59 V 1.861068 3.318528 60 V 1.911386 3.617731 61 V 1.937134 3.621357 62 V 1.979431 3.841151 63 V 1.993240 3.554528 64 V 2.064133 3.604818 65 V 2.142326 3.557191 66 V 2.187326 3.889664 67 V 2.242768 3.531717 68 V 2.267610 3.591448 69 V 2.378014 3.637192 70 V 2.420479 3.728390 71 V 2.522540 3.775772 72 V 2.551305 4.350357 73 V 2.689626 4.423646 74 V 2.715763 4.283670 75 V 2.728549 4.876711 76 V 2.868679 4.609231 77 V 2.904558 4.699991 78 V 3.102596 4.776995 79 V 3.911286 10.626541 80 V 4.029302 11.035454 81 V 4.145961 10.298645 82 V 4.293934 10.139550 83 V 4.337274 10.004329 Total kinetic energy from orbitals= 2.647883819083D+02 Exact polarizability: 22.286 -1.868 39.936 0.000 0.000 37.494 Approx polarizability: 30.673 -1.635 51.724 0.000 0.000 68.273 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1120 -1.6105 0.0008 0.0009 0.0013 2.9644 Low frequencies --- 152.8391 509.6789 715.5527 Diagonal vibrational polarizability: 16.4149758 5.0773284 3.8898077 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 -- 152.8390 509.6789 715.5527 Red. masses -- 2.6193 4.5512 1.4417 Frc consts -- 0.0361 0.6966 0.4349 IR Inten -- 11.3051 0.1348 44.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.00 0.00 0.07 0.00 -0.04 0.00 2 6 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 0.03 0.00 3 6 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 0.03 0.00 4 1 0.56 -0.20 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.00 5 1 0.21 -0.01 0.00 0.58 0.03 0.01 -0.69 -0.05 0.05 6 1 0.21 -0.01 0.00 -0.58 -0.03 0.01 -0.69 -0.05 -0.05 7 1 0.31 0.58 0.00 0.00 0.00 0.13 0.00 -0.07 0.00 8 8 -0.18 -0.03 0.02 0.18 0.03 -0.03 -0.02 0.00 0.09 9 8 -0.18 -0.03 -0.02 -0.18 -0.03 -0.03 -0.02 0.00 -0.09 4 5 6 A' A" A" Frequencies -- 724.6972 780.2776 885.4374 Red. masses -- 3.6575 1.2720 8.1789 Frc consts -- 1.1317 0.4563 3.7780 IR Inten -- 12.9563 0.2032 15.9217 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 -0.26 2 6 -0.08 0.10 -0.01 -0.11 -0.01 -0.01 -0.02 0.19 0.33 3 6 -0.08 0.10 0.01 0.11 0.01 -0.01 0.02 -0.19 0.33 4 1 -0.03 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.25 5 1 0.54 -0.08 0.22 0.70 0.01 0.01 0.14 0.22 0.34 6 1 0.54 -0.08 -0.22 -0.70 -0.01 0.01 -0.14 -0.22 0.34 7 1 0.03 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 8 8 0.00 -0.01 0.26 0.00 0.01 0.00 0.03 -0.28 -0.18 9 8 0.00 -0.01 -0.26 0.00 -0.01 0.00 -0.03 0.28 -0.18 7 8 9 A" A" A' Frequencies -- 943.9768 1008.8526 1023.8354 Red. masses -- 3.4661 4.6337 5.3982 Frc consts -- 1.8198 2.7787 3.3340 IR Inten -- 90.8358 15.7953 15.8984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.34 0.00 0.00 0.14 -0.16 0.43 0.00 2 6 -0.01 -0.06 0.03 -0.04 0.32 0.03 0.00 -0.22 0.00 3 6 0.01 0.06 0.03 0.04 -0.32 0.03 0.00 -0.22 0.00 4 1 0.00 0.00 0.58 0.00 0.00 -0.11 -0.09 0.38 0.00 5 1 -0.07 -0.33 0.32 -0.06 0.49 -0.16 0.04 -0.32 0.08 6 1 0.07 0.33 0.32 0.06 -0.49 -0.16 0.04 -0.32 -0.08 7 1 0.00 0.00 0.18 0.00 0.00 -0.38 -0.13 0.48 0.00 8 8 -0.04 0.01 -0.19 -0.02 0.19 -0.05 0.07 -0.01 0.17 9 8 0.04 -0.01 -0.19 0.02 -0.19 -0.05 0.07 -0.01 -0.17 10 11 12 A' A' A' Frequencies -- 1120.9711 1167.1264 1205.4777 Red. masses -- 1.7697 1.5619 2.3222 Frc consts -- 1.3102 1.2535 1.9882 IR Inten -- 34.1893 14.4661 171.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.00 0.15 0.10 0.00 -0.04 0.12 0.00 2 6 0.00 0.11 0.06 0.01 0.02 0.03 0.00 0.11 -0.02 3 6 0.00 0.11 -0.06 0.01 0.02 -0.03 0.00 0.11 0.02 4 1 0.18 -0.18 0.00 -0.43 0.55 0.00 -0.03 0.10 0.00 5 1 0.00 -0.31 0.54 -0.02 -0.14 0.20 -0.01 0.50 -0.43 6 1 0.00 -0.31 -0.54 -0.02 -0.14 -0.20 -0.01 0.50 0.43 7 1 -0.02 0.32 0.00 -0.03 -0.58 0.00 -0.05 0.04 0.00 8 8 0.03 -0.08 -0.04 -0.05 -0.04 -0.03 0.02 -0.17 0.02 9 8 0.03 -0.08 0.04 -0.05 -0.04 0.03 0.02 -0.17 -0.02 13 14 15 A" A" A" Frequencies -- 1220.6349 1315.5759 1466.7127 Red. masses -- 1.0789 1.2804 1.3627 Frc consts -- 0.9471 1.3057 1.7272 IR Inten -- 0.7463 2.4715 8.3083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 2 6 0.00 -0.03 0.00 0.00 -0.08 0.06 0.00 0.06 -0.04 3 6 0.00 0.03 0.00 0.00 0.08 0.06 0.00 -0.06 -0.04 4 1 0.00 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 5 1 0.00 0.06 -0.10 0.00 0.40 -0.46 0.00 -0.12 0.17 6 1 0.00 -0.06 -0.10 0.00 -0.40 -0.46 0.00 0.12 0.17 7 1 0.00 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 8 8 0.03 0.01 0.02 -0.02 0.02 -0.04 -0.01 0.05 0.02 9 8 -0.03 -0.01 0.02 0.02 -0.02 -0.04 0.01 -0.05 0.02 16 17 18 A' A' A' Frequencies -- 1567.2395 1702.6464 2973.7036 Red. masses -- 1.1056 5.8148 1.0725 Frc consts -- 1.6000 9.9320 5.5876 IR Inten -- 7.2770 29.6220 125.8853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 0.00 -0.03 0.00 -0.07 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 4 1 0.59 -0.39 0.00 0.04 -0.06 0.00 -0.12 -0.13 0.00 5 1 0.00 -0.01 0.00 0.00 0.53 -0.04 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.53 0.04 0.00 0.00 0.00 7 1 -0.20 -0.67 0.00 0.01 -0.04 0.00 0.95 -0.24 0.00 8 8 0.00 0.01 -0.01 0.00 0.03 0.04 0.00 0.00 0.00 9 8 0.00 0.01 0.01 0.00 0.03 -0.04 0.00 0.00 0.00 19 20 21 A' A" A' Frequencies -- 3115.2721 3300.7804 3326.1478 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2763 6.9875 7.2548 IR Inten -- 50.2464 1.4521 1.6057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 3 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 4 1 0.60 0.78 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.00 0.01 0.00 -0.03 0.52 0.48 -0.03 0.51 0.48 6 1 0.00 0.01 0.00 0.03 -0.52 0.48 -0.03 0.51 -0.48 7 1 0.13 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 201.60438 210.81026 397.22320 X 0.00000 -0.09563 0.99542 Y 0.00000 0.99542 0.09563 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41086 0.21805 Rotational constants (GHZ): 8.95189 8.56097 4.54339 Zero-point vibrational energy 180800.2 (Joules/Mol) 43.21229 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.90 733.31 1029.52 1042.68 1122.64 (Kelvin) 1273.95 1358.17 1451.51 1473.07 1612.83 1679.23 1734.41 1756.22 1892.82 2110.27 2254.91 2449.73 4278.49 4482.18 4749.08 4785.58 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073113 Thermal correction to Enthalpy= 0.074057 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.242 67.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.738 Vibration 1 0.619 1.900 2.637 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571359D-19 -19.243091 -44.308855 Total V=0 0.270209D+13 12.431699 28.625046 Vib (Bot) 0.511333D-31 -31.291296 -72.050871 Vib (Bot) 1 0.132559D+01 0.122408 0.281855 Vib (Bot) 2 0.319684D+00 -0.495280 -1.140423 Vib (V=0) 0.241821D+01 0.383495 0.883029 Vib (V=0) 1 0.191675D+01 0.282565 0.650631 Vib (V=0) 2 0.109346D+01 0.038804 0.089349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465114D+05 4.667560 10.747453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019336 0.000000000 -0.000028076 2 6 0.000006665 -0.000003315 0.000001175 3 6 0.000006665 0.000003315 0.000001175 4 1 -0.000001236 0.000000000 0.000003888 5 1 0.000006150 0.000001035 -0.000001689 6 1 0.000006150 -0.000001035 -0.000001689 7 1 -0.000005881 0.000000000 0.000001080 8 8 0.000000411 0.000026799 0.000012069 9 8 0.000000411 -0.000026799 0.000012069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028076 RMS 0.000010783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027099 RMS 0.000008767 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 --- 0.00282 0.01130 0.02190 0.03492 0.08370 Eigenvalues --- 0.09254 0.10351 0.10678 0.11506 0.12081 Eigenvalues --- 0.20762 0.26512 0.26674 0.29225 0.32174 Eigenvalues --- 0.34980 0.37900 0.38481 0.38963 0.42460 Eigenvalues --- 0.58839 Angle between quadratic step and forces= 76.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017911 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.23D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R2 2.08618 0.00000 0.00000 -0.00001 -0.00001 2.08616 R3 2.69845 0.00000 0.00000 0.00004 0.00004 2.69849 R4 2.69845 0.00000 0.00000 0.00004 0.00004 2.69849 R5 2.51355 0.00001 0.00000 0.00001 0.00001 2.51355 R6 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03788 R7 2.62563 -0.00001 0.00000 -0.00002 -0.00002 2.62560 R8 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03788 R9 2.62563 -0.00001 0.00000 -0.00002 -0.00002 2.62560 A1 1.93586 0.00000 0.00000 -0.00002 -0.00002 1.93584 A2 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A3 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A4 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A5 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A6 1.87460 0.00003 0.00000 0.00011 0.00011 1.87471 A7 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A8 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A9 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04063 A10 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A11 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A12 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04063 A13 1.81617 -0.00002 0.00000 -0.00001 -0.00001 1.81617 A14 1.81617 -0.00002 0.00000 -0.00001 -0.00001 1.81617 D1 2.40028 0.00001 0.00000 -0.00040 -0.00040 2.39988 D2 -1.75434 0.00000 0.00000 -0.00045 -0.00045 -1.75480 D3 0.31799 -0.00001 0.00000 -0.00050 -0.00050 0.31749 D4 -2.40028 -0.00001 0.00000 0.00040 0.00040 -2.39988 D5 1.75434 0.00000 0.00000 0.00045 0.00045 1.75480 D6 -0.31799 0.00001 0.00000 0.00050 0.00050 -0.31749 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09279 0.00000 0.00000 0.00000 0.00000 -3.09278 D9 3.09279 0.00000 0.00000 0.00000 0.00000 3.09278 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19886 -0.00001 0.00000 -0.00032 -0.00032 0.19854 D12 -2.98304 0.00000 0.00000 -0.00032 -0.00032 -2.98336 D13 -0.19886 0.00001 0.00000 0.00032 0.00032 -0.19854 D14 2.98304 0.00000 0.00000 0.00032 0.00032 2.98336 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-7.805144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.104 -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(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9166 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7743 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7743 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4493 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4493 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4066 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5585 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4665 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9221 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5585 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4665 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9221 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.059 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.059 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.526 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5164 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.2196 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.526 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5164 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.2196 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2037 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2037 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.394 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9157 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.394 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C3H4O2|CD2413|20-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.136931,0.,0.094004|C,-0.981393 ,-0.665056,0.031598|C,-0.981393,0.665056,0.031598|H,1.949631,0.,-0.637 431|H,-1.774689,-1.394427,0.072276|H,-1.774689,1.394427,0.072276|H,1.5 33827,0.,1.124147|O,0.313816,1.150881,-0.098404|O,0.313816,-1.150881,- 0.098404||Version=EM64W-G09RevD.01|State=1-A'|HF=-267.1104782|RMSD=1.9 21e-009|RMSF=1.078e-005|ZeroPoint=0.0688632|Thermal=0.0731129|Dipole=- 0.2340155,0.,0.1528819|DipoleDeriv=1.0444375,0.,0.1425487,0.,0.5341969 ,0.,0.2129237,0.,0.7314962,0.5632809,-0.3478854,-0.0600954,-0.3130928, 0.2654593,0.0289178,-0.0545384,0.092712,-0.116103,0.5632809,0.3478854, 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08,-0.00000666,0.00000332,-0.00000117,-0.00000666,-0.00000332,-0.00000 117,0.00000124,0.,-0.00000389,-0.00000615,-0.00000103,0.00000169,-0.00 000615,0.00000103,0.00000169,0.00000588,0.,-0.00000108,-0.00000041,-0. 00002680,-0.00001207,-0.00000041,0.00002680,-0.00001207|||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:38:56 2017.