Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4780. 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 29-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_d ioxofb3pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.24768 0.20124 0. O -1.56153 0.69383 -0.00028 C -2.43601 -0.47331 0.00001 C -0.24654 -1.1443 0.00005 H 0.48361 0.98015 0.00104 H -3.01384 -0.4738 0.9331 H -3.01395 -0.47425 -0.9331 H 0.48636 -1.92174 -0.00145 O -1.55928 -1.63916 0.00013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 estimate D2E/DX2 ! ! R2 R(1,4) 1.3455 estimate D2E/DX2 ! ! R3 R(1,5) 1.0684 estimate D2E/DX2 ! ! R4 R(2,3) 1.4584 estimate D2E/DX2 ! ! R5 R(3,6) 1.0975 estimate D2E/DX2 ! ! R6 R(3,7) 1.0976 estimate D2E/DX2 ! ! R7 R(3,9) 1.4587 estimate D2E/DX2 ! ! R8 R(4,8) 1.0684 estimate D2E/DX2 ! ! R9 R(4,9) 1.4029 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.6006 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.6416 estimate D2E/DX2 ! ! A3 A(4,1,5) 136.7578 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.29 estimate D2E/DX2 ! ! A5 A(2,3,6) 108.4341 estimate D2E/DX2 ! ! A6 A(2,3,7) 108.4364 estimate D2E/DX2 ! ! A7 A(2,3,9) 106.2143 estimate D2E/DX2 ! ! A8 A(6,3,7) 116.4579 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4216 estimate D2E/DX2 ! ! A10 A(7,3,9) 108.413 estimate D2E/DX2 ! ! A11 A(1,4,8) 136.7373 estimate D2E/DX2 ! ! A12 A(1,4,9) 110.6065 estimate D2E/DX2 ! ! A13 A(8,4,9) 112.6562 estimate D2E/DX2 ! ! A14 A(3,9,4) 106.2886 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0169 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -179.9296 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 179.8693 estimate D2E/DX2 ! ! D4 D(2,1,4,9) -0.014 estimate D2E/DX2 ! ! D5 D(5,1,4,8) -0.2028 estimate D2E/DX2 ! ! D6 D(5,1,4,9) 179.914 estimate D2E/DX2 ! ! D7 D(1,2,3,6) 116.3349 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -116.3526 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -0.0132 estimate D2E/DX2 ! ! D10 D(2,3,9,4) 0.0054 estimate D2E/DX2 ! ! D11 D(6,3,9,4) -116.3512 estimate D2E/DX2 ! ! D12 D(7,3,9,4) 116.3604 estimate D2E/DX2 ! ! D13 D(1,4,9,3) 0.005 estimate D2E/DX2 ! ! D14 D(8,4,9,3) -179.9083 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 -0.247678 0.201238 0.000000 2 8 0 -1.561529 0.693831 -0.000277 3 6 0 -2.436005 -0.473314 0.000008 4 6 0 -0.246541 -1.144302 0.000051 5 1 0 0.483614 0.980154 0.001035 6 1 0 -3.013837 -0.473804 0.933095 7 1 0 -3.013953 -0.474254 -0.933095 8 1 0 0.486360 -1.921736 -0.001446 9 8 0 -1.559276 -1.639162 0.000132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403158 0.000000 3 C 2.289934 1.458402 0.000000 4 C 1.345540 2.260072 2.289973 0.000000 5 H 1.068410 2.065089 3.261402 2.246428 0.000000 6 H 2.996328 2.084167 1.097516 2.996342 3.900627 7 H 2.996537 2.084252 1.097591 2.996380 3.901394 8 H 2.246293 3.321903 3.261617 1.068433 2.901892 9 O 2.259947 2.332994 1.458717 1.402911 3.321779 6 7 8 9 6 H 0.000000 7 H 1.866190 0.000000 8 H 3.901442 3.900688 0.000000 9 O 2.084281 2.084229 2.065061 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 1.005101 0.673620 0.000032 2 8 0 -0.308749 1.166214 -0.000245 3 6 0 -1.183226 -0.000930 0.000040 4 6 0 1.006238 -0.671920 0.000083 5 1 0 1.736394 1.452536 0.001067 6 1 0 -1.761058 -0.001420 0.933127 7 1 0 -1.761174 -0.001870 -0.933063 8 1 0 1.739138 -1.449354 -0.001414 9 8 0 -0.306498 -1.166779 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843926 8.3685409 4.3917607 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.899366259100 1.272958213612 0.000060520966 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 1.899366259100 1.272958213612 0.000060520966 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 1.899366259100 1.272958213612 0.000060520966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.899366259100 1.272958213612 0.000060520966 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.583451774543 2.203825507611 -0.000462933173 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 O2 Shell 6 SP 3 bf 17 - 20 -0.583451774543 2.203825507611 -0.000462933173 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 O2 Shell 7 SP 1 bf 21 - 24 -0.583451774543 2.203825507611 -0.000462933173 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.583451774543 2.203825507611 -0.000462933173 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.235973193781 -0.001757948623 0.000075638775 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 -2.235973193781 -0.001757948623 0.000075638775 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 -2.235973193781 -0.001757948623 0.000075638775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.235973193781 -0.001757948623 0.000075638775 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.901513414224 -1.269743888467 0.000156896999 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 C4 Shell 14 SP 3 bf 47 - 50 1.901513414224 -1.269743888467 0.000156896999 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 C4 Shell 15 SP 1 bf 51 - 54 1.901513414224 -1.269743888467 0.000156896999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.901513414224 -1.269743888467 0.000156896999 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.281308709466 2.744895338737 0.002016387513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.281308709466 2.744895338737 0.002016387513 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 3.281308709466 2.744895338737 0.002016387513 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -3.327917425132 -0.002683285944 1.763354526931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -3.327917425132 -0.002683285944 1.763354526931 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -3.327917425132 -0.002683285944 1.763354526931 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -3.328136633852 -0.003533662577 -1.763233484999 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -3.328136633852 -0.003533662577 -1.763233484999 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -3.328136633852 -0.003533662577 -1.763233484999 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 3.286494741158 -2.738882032008 -0.002672023022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 3.286494741158 -2.738882032008 -0.002672023022 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 3.286494741158 -2.738882032008 -0.002672023022 0.1100000000D+01 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -0.579196759069 -2.204892334778 0.000309964815 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 30 SP 3 bf 82 - 85 -0.579196759069 -2.204892334778 0.000309964815 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 31 SP 1 bf 86 - 89 -0.579196759069 -2.204892334778 0.000309964815 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -0.579196759069 -2.204892334778 0.000309964815 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3523848687 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= 95 RedAO= T EigKep= 2.22D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11363506. 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) = -267.112441709 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0094 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17390 -19.17389 -10.29627 -10.23727 -10.23647 Alpha occ. eigenvalues -- -1.09089 -1.00150 -0.76500 -0.64581 -0.61170 Alpha occ. eigenvalues -- -0.53317 -0.50083 -0.44595 -0.43595 -0.38878 Alpha occ. eigenvalues -- -0.35540 -0.34942 -0.34092 -0.19223 Alpha virt. eigenvalues -- 0.03622 0.10240 0.11401 0.12058 0.14639 Alpha virt. eigenvalues -- 0.15778 0.16657 0.17905 0.32281 0.38263 Alpha virt. eigenvalues -- 0.47909 0.51493 0.52236 0.53538 0.58087 Alpha virt. eigenvalues -- 0.59469 0.62244 0.67587 0.72966 0.80180 Alpha virt. eigenvalues -- 0.80230 0.82350 0.85508 0.88831 0.94934 Alpha virt. eigenvalues -- 0.98889 1.02195 1.04572 1.06751 1.12853 Alpha virt. eigenvalues -- 1.20099 1.32648 1.34747 1.35828 1.41148 Alpha virt. eigenvalues -- 1.52742 1.53968 1.66753 1.70347 1.78354 Alpha virt. eigenvalues -- 1.86511 1.88397 1.89565 1.90756 1.91652 Alpha virt. eigenvalues -- 1.93457 1.99006 2.03565 2.05366 2.07575 Alpha virt. eigenvalues -- 2.24724 2.36364 2.38533 2.40997 2.43617 Alpha virt. eigenvalues -- 2.44774 2.52310 2.54675 2.58989 2.70064 Alpha virt. eigenvalues -- 2.71038 2.73051 2.78710 2.81718 2.92355 Alpha virt. eigenvalues -- 2.98034 3.15302 3.25895 3.26627 3.36984 Alpha virt. eigenvalues -- 3.74564 3.93978 4.01434 4.23845 4.43151 Alpha virt. eigenvalues -- 4.64839 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17390 -19.17389 -10.29627 -10.23727 -10.23647 1 1 C 1S -0.00001 0.00000 -0.00011 0.69352 0.71039 2 2S -0.00007 0.00023 -0.00036 0.03366 0.03516 3 2PX 0.00021 -0.00025 0.00000 -0.00069 -0.00069 4 2PY -0.00007 0.00016 0.00016 0.00048 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00131 -0.00155 0.00045 -0.00442 -0.01174 7 3PX -0.00138 0.00077 -0.00103 0.00019 0.00012 8 3PY 0.00005 -0.00055 -0.00082 -0.00016 0.00327 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00017 0.00012 0.00014 -0.00641 -0.00617 11 4YY -0.00019 0.00003 -0.00002 -0.00644 -0.00600 12 4ZZ -0.00004 0.00000 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0.44471 55 4XX 0.00468 56 4YY 0.00345 57 4ZZ -0.02626 58 4XY 0.01861 59 4XZ 0.00853 60 4YZ 0.00887 61 5 H 1S 0.53584 62 2S 0.32907 63 3PX 0.00491 64 3PY 0.00529 65 3PZ 0.00342 66 6 H 1S 0.54280 67 2S 0.32919 68 3PX 0.00331 69 3PY 0.00119 70 3PZ 0.00644 71 7 H 1S 0.54277 72 2S 0.32923 73 3PX 0.00331 74 3PY 0.00119 75 3PZ 0.00644 76 8 H 1S 0.53584 77 2S 0.32907 78 3PX 0.00492 79 3PY 0.00527 80 3PZ 0.00342 81 9 O 1S 1.99243 82 2S 0.90241 83 2PX 0.80700 84 2PY 0.95074 85 2PZ 1.13677 86 3S 1.01576 87 3PX 0.41280 88 3PY 0.57144 89 3PZ 0.70125 90 4XX 0.01015 91 4YY -0.00078 92 4ZZ -0.01578 93 4XY 0.01072 94 4XZ 0.00437 95 4YZ 0.00342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760899 0.245862 -0.054370 0.621958 0.385109 0.004884 2 O 0.245862 8.201902 0.252799 -0.043245 -0.036143 -0.041297 3 C -0.054370 0.252799 4.547626 -0.054368 0.006090 0.370454 4 C 0.621958 -0.043245 -0.054368 4.760656 -0.038751 0.004859 5 H 0.385109 -0.036143 0.006090 -0.038751 0.559260 -0.000183 6 H 0.004884 -0.041297 0.370454 0.004859 -0.000183 0.648789 7 H 0.004861 -0.041291 0.370454 0.004885 -0.000184 -0.063103 8 H -0.038762 0.002642 0.006089 0.385114 0.000691 -0.000184 9 O -0.043277 -0.038529 0.252682 0.245914 0.002643 -0.041284 7 8 9 1 C 0.004861 -0.038762 -0.043277 2 O -0.041291 0.002642 -0.038529 3 C 0.370454 0.006089 0.252682 4 C 0.004885 0.385114 0.245914 5 H -0.000184 0.000691 0.002643 6 H -0.063103 -0.000184 -0.041284 7 H 0.648786 -0.000182 -0.041280 8 H -0.000182 0.559258 -0.036143 9 O -0.041280 -0.036143 8.201995 Mulliken charges: 1 1 C 0.112835 2 O -0.502700 3 C 0.302544 4 C 0.112977 5 H 0.121467 6 H 0.117065 7 H 0.117055 8 H 0.121477 9 O -0.502720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234302 2 O -0.502700 3 C 0.536664 4 C 0.234455 9 O -0.502720 Electronic spatial extent (au): = 302.7976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4425 Y= 0.0002 Z= -0.0001 Tot= 0.4425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1146 YY= -30.9025 ZZ= -29.2887 XY= 0.0066 XZ= -0.0009 YZ= 0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6540 YY= -3.1339 ZZ= -1.5201 XY= 0.0066 XZ= -0.0009 YZ= 0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5490 YYY= 0.0187 ZZZ= -0.0008 XYY= 6.8198 XXY= -0.0155 XXZ= -0.0015 XZZ= -3.9349 YZZ= -0.0041 YYZ= -0.0009 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7134 YYYY= -158.8536 ZZZZ= -33.6881 XXXY= -0.0221 XXXZ= -0.0030 YYYX= 0.0199 YYYZ= 0.0104 ZZZX= -0.0012 ZZZY= 0.0014 XXYY= -47.7413 XXZZ= -36.4999 YYZZ= -33.0345 XXYZ= 0.0134 YYXZ= -0.0020 ZZXY= -0.0014 N-N= 1.753523848687D+02 E-N=-9.757209048923D+02 KE= 2.646232409348D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173896 29.027949 2 O -19.173893 29.027931 3 O -10.296269 15.890351 4 O -10.237268 15.875787 5 O -10.236466 15.888741 6 O -1.090889 2.293900 7 O -1.001495 2.779491 8 O -0.765002 1.744224 9 O -0.645814 1.931510 10 O -0.611701 1.728238 11 O -0.533166 1.299391 12 O -0.500832 1.205893 13 O -0.445954 1.656910 14 O -0.435945 1.808451 15 O -0.388782 2.018926 16 O -0.355402 1.393163 17 O -0.349416 2.521556 18 O -0.340922 2.227724 19 O -0.192233 1.991483 20 V 0.036221 1.659559 21 V 0.102397 1.950565 22 V 0.114008 1.036705 23 V 0.120583 1.639474 24 V 0.146391 1.760873 25 V 0.157785 1.342124 26 V 0.166570 1.064797 27 V 0.179050 2.408349 28 V 0.322809 1.876472 29 V 0.382628 2.392605 30 V 0.479090 1.822220 31 V 0.514934 2.414157 32 V 0.522358 1.947457 33 V 0.535380 2.545144 34 V 0.580875 1.882042 35 V 0.594695 2.499649 36 V 0.622440 2.154774 37 V 0.675875 2.064212 38 V 0.729665 2.117029 39 V 0.801802 2.567531 40 V 0.802300 2.474623 41 V 0.823499 2.681967 42 V 0.855084 2.339133 43 V 0.888315 2.557813 44 V 0.949337 3.448072 45 V 0.988892 2.238436 46 V 1.021949 2.786863 47 V 1.045722 2.560269 48 V 1.067505 3.156541 49 V 1.128532 2.777549 50 V 1.200992 2.579460 51 V 1.326484 2.472933 52 V 1.347466 2.484792 53 V 1.358280 3.184180 54 V 1.411479 2.510385 55 V 1.527416 2.838783 56 V 1.539675 2.607001 57 V 1.667535 2.900754 58 V 1.703469 2.731137 59 V 1.783541 2.972866 60 V 1.865107 3.519425 61 V 1.883969 3.225315 62 V 1.895647 3.833329 63 V 1.907565 2.931618 64 V 1.916524 3.068369 65 V 1.934571 3.531759 66 V 1.990062 3.086187 67 V 2.035646 3.085574 68 V 2.053661 3.305262 69 V 2.075745 3.522210 70 V 2.247244 3.404489 71 V 2.363636 3.731843 72 V 2.385327 3.337973 73 V 2.409969 3.839957 74 V 2.436169 3.474466 75 V 2.447740 3.637103 76 V 2.523101 4.126094 77 V 2.546746 3.644037 78 V 2.589893 4.317471 79 V 2.700642 3.795548 80 V 2.710380 3.984462 81 V 2.730511 4.294405 82 V 2.787104 4.420451 83 V 2.817182 3.976040 84 V 2.923552 4.200261 85 V 2.980341 4.824406 86 V 3.153022 4.850681 87 V 3.258953 5.309740 88 V 3.266271 5.005349 89 V 3.369836 5.050521 90 V 3.745643 6.469064 91 V 3.939781 10.518796 92 V 4.014337 10.753810 93 V 4.238449 10.208886 94 V 4.431511 9.917682 95 V 4.648386 9.240204 Total kinetic energy from orbitals= 2.646232409348D+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 -0.019437598 -0.017012049 0.000017158 2 8 -0.002006594 -0.012644013 0.000039911 3 6 0.034186646 -0.000049134 -0.000051544 4 6 -0.019379797 0.017038559 -0.000042766 5 1 0.009988211 -0.000152944 -0.000035489 6 1 -0.005591536 -0.000008039 -0.005421157 7 1 -0.005571343 0.000013927 0.005465113 8 1 0.009965624 0.000169573 0.000049989 9 8 -0.002153613 0.012644120 -0.000021216 ------------------------------------------------------------------- Cartesian Forces: Max 0.034186646 RMS 0.010802880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020541369 RMS 0.006470863 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 --- 0.01063 0.02020 0.02411 0.02642 0.07753 Eigenvalues --- 0.10077 0.11302 0.11675 0.16000 0.16000 Eigenvalues --- 0.22531 0.23576 0.33950 0.33958 0.35179 Eigenvalues --- 0.36262 0.37429 0.37432 0.42856 0.44627 Eigenvalues --- 0.53520 RFO step: Lambda=-5.42350997D-03 EMin= 1.06319955D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02609516 RMS(Int)= 0.00071831 Iteration 2 RMS(Cart)= 0.00068541 RMS(Int)= 0.00022319 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65158 -0.01005 0.00000 -0.02213 -0.02219 2.62940 R2 2.54270 -0.02054 0.00000 -0.03656 -0.03672 2.50598 R3 2.01900 0.00673 0.00000 0.01771 0.01771 2.03671 R4 2.75598 -0.01430 0.00000 -0.03766 -0.03753 2.71845 R5 2.07400 -0.00167 0.00000 -0.00483 -0.00483 2.06918 R6 2.07415 -0.00171 0.00000 -0.00496 -0.00496 2.06918 R7 2.75658 -0.01438 0.00000 -0.03791 -0.03778 2.71880 R8 2.01905 0.00671 0.00000 0.01768 0.01768 2.03672 R9 2.65112 -0.00996 0.00000 -0.02190 -0.02196 2.62916 A1 1.93034 0.00232 0.00000 0.00708 0.00696 1.93731 A2 1.96597 0.00630 0.00000 0.04154 0.04159 2.00756 A3 2.38687 -0.00862 0.00000 -0.04862 -0.04856 2.33832 A4 1.85511 -0.00441 0.00000 -0.02033 -0.02010 1.83501 A5 1.89253 0.00110 0.00000 0.01412 0.01358 1.90612 A6 1.89257 0.00108 0.00000 0.01403 0.01349 1.90606 A7 1.85379 0.00418 0.00000 0.02647 0.02625 1.88004 A8 2.03257 -0.00754 0.00000 -0.07441 -0.07438 1.95819 A9 1.89231 0.00109 0.00000 0.01408 0.01355 1.90586 A10 1.89216 0.00112 0.00000 0.01432 0.01378 1.90595 A11 2.38652 -0.00861 0.00000 -0.04856 -0.04850 2.33802 A12 1.93045 0.00234 0.00000 0.00719 0.00707 1.93752 A13 1.96622 0.00627 0.00000 0.04137 0.04143 2.00765 A14 1.85509 -0.00444 0.00000 -0.02041 -0.02018 1.83490 D1 0.00029 -0.00002 0.00000 -0.00067 -0.00067 -0.00038 D2 -3.14036 -0.00001 0.00000 -0.00047 -0.00046 -3.14082 D3 3.13931 0.00004 0.00000 0.00122 0.00121 3.14052 D4 -0.00024 0.00002 0.00000 0.00082 0.00083 0.00058 D5 -0.00354 0.00004 0.00000 0.00103 0.00102 -0.00251 D6 3.14009 0.00002 0.00000 0.00063 0.00064 3.14073 D7 2.03043 0.00398 0.00000 0.03722 0.03754 2.06797 D8 -2.03074 -0.00398 0.00000 -0.03690 -0.03722 -2.06796 D9 -0.00023 0.00001 0.00000 0.00027 0.00027 0.00004 D10 0.00009 0.00000 0.00000 0.00019 0.00019 0.00028 D11 -2.03071 -0.00397 0.00000 -0.03677 -0.03710 -2.06781 D12 2.03087 0.00397 0.00000 0.03715 0.03748 2.06835 D13 0.00009 -0.00002 0.00000 -0.00062 -0.00061 -0.00053 D14 -3.13999 -0.00001 0.00000 -0.00081 -0.00081 -3.14080 Item Value Threshold Converged? Maximum Force 0.020541 0.000450 NO RMS Force 0.006471 0.000300 NO Maximum Displacement 0.075001 0.001800 NO RMS Displacement 0.026458 0.001200 NO Predicted change in Energy=-2.793909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267102 0.191547 -0.000184 2 8 0 -1.566521 0.689096 0.000059 3 6 0 -2.413908 -0.473375 -0.000025 4 6 0 -0.265998 -1.134559 0.000066 5 1 0 0.507884 0.940552 0.000595 6 1 0 -3.024551 -0.474203 0.908851 7 1 0 -3.024746 -0.473862 -0.908773 8 1 0 0.510461 -1.882047 -0.000824 9 8 0 -1.564363 -1.634496 -0.000262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391418 0.000000 3 C 2.247420 1.438542 0.000000 4 C 1.326107 2.239883 2.247372 0.000000 5 H 1.077781 2.089590 3.245929 2.214719 0.000000 6 H 2.978773 2.074854 1.094962 2.978519 3.912104 7 H 2.978742 2.074817 1.094964 2.978791 3.912415 8 H 2.214588 3.305243 3.245965 1.077788 2.822601 9 O 2.239937 2.323593 1.438725 1.391290 3.305311 6 7 8 9 6 H 0.000000 7 H 1.817624 0.000000 8 H 3.912268 3.912166 0.000000 9 O 2.074829 2.074893 2.089539 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 0.990279 0.663142 -0.000115 2 8 0 -0.308736 1.161743 0.000128 3 6 0 -1.157064 -0.000041 0.000044 4 6 0 0.990309 -0.662965 0.000135 5 1 0 1.765871 1.411520 0.000664 6 1 0 -1.767708 -0.000375 0.908920 7 1 0 -1.767902 -0.000033 -0.908704 8 1 0 1.766163 -1.411081 -0.000755 9 8 0 -0.308460 -1.161850 -0.000193 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8820586 8.5066593 4.4732097 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9714100611 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= 95 RedAO= T EigKep= 2.16D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_dioxofb3pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000007 0.000403 Ang= -0.05 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=11363506. 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. DSYEVD-2 returned Info= 191 IAlg= 4 N= 95 NDim= 95 NE2= 8366848 trying DSYEV. SCF Done: E(RB3LYP) = -267.115742413 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0089 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 -0.002848233 0.006293470 0.000075600 2 8 -0.000558169 -0.005432615 -0.000007229 3 6 0.008990009 -0.000044371 0.000000551 4 6 -0.002743012 -0.006292794 -0.000081825 5 1 0.002129927 -0.002324668 -0.000027448 6 1 -0.003232779 0.000009250 0.000109607 7 1 -0.003229255 -0.000004202 -0.000106867 8 1 0.002117827 0.002319204 0.000031707 9 8 -0.000626315 0.005476729 0.000005904 ------------------------------------------------------------------- Cartesian Forces: Max 0.008990009 RMS 0.003200687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003748667 RMS 0.001586238 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.30D-03 DEPred=-2.79D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9697D-01 Trust test= 1.18D+00 RLast= 1.66D-01 DXMaxT set to 4.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02035 0.02374 0.02619 0.07382 Eigenvalues --- 0.08554 0.11599 0.11954 0.13859 0.16000 Eigenvalues --- 0.22521 0.24425 0.33292 0.33954 0.34673 Eigenvalues --- 0.36280 0.37430 0.37951 0.42837 0.44440 Eigenvalues --- 0.57252 RFO step: Lambda=-3.89283725D-04 EMin= 1.05832088D-02 Quartic linear search produced a step of 0.24957. Iteration 1 RMS(Cart)= 0.01372093 RMS(Int)= 0.00018506 Iteration 2 RMS(Cart)= 0.00016547 RMS(Int)= 0.00007369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62940 -0.00163 -0.00554 -0.00005 -0.00560 2.62380 R2 2.50598 0.00124 -0.00917 0.01027 0.00105 2.50703 R3 2.03671 -0.00008 0.00442 -0.00360 0.00082 2.03753 R4 2.71845 -0.00292 -0.00937 -0.00367 -0.01299 2.70546 R5 2.06918 0.00189 -0.00120 0.00787 0.00666 2.07584 R6 2.06918 0.00189 -0.00124 0.00788 0.00664 2.07583 R7 2.71880 -0.00296 -0.00943 -0.00378 -0.01317 2.70563 R8 2.03672 -0.00008 0.00441 -0.00359 0.00082 2.03755 R9 2.62916 -0.00159 -0.00548 0.00002 -0.00548 2.62368 A1 1.93731 -0.00107 0.00174 -0.00535 -0.00365 1.93366 A2 2.00756 0.00375 0.01038 0.01872 0.02912 2.03668 A3 2.33832 -0.00267 -0.01212 -0.01337 -0.02547 2.31285 A4 1.83501 0.00124 -0.00502 0.00865 0.00371 1.83872 A5 1.90612 0.00074 0.00339 0.00552 0.00874 1.91486 A6 1.90606 0.00075 0.00337 0.00565 0.00885 1.91491 A7 1.88004 -0.00032 0.00655 -0.00651 -0.00004 1.88000 A8 1.95819 -0.00260 -0.01856 -0.01573 -0.03426 1.92393 A9 1.90586 0.00076 0.00338 0.00578 0.00899 1.91485 A10 1.90595 0.00075 0.00344 0.00556 0.00883 1.91478 A11 2.33802 -0.00265 -0.01210 -0.01320 -0.02529 2.31273 A12 1.93752 -0.00110 0.00176 -0.00553 -0.00380 1.93371 A13 2.00765 0.00375 0.01034 0.01874 0.02909 2.03674 A14 1.83490 0.00125 -0.00504 0.00875 0.00379 1.83869 D1 -0.00038 0.00001 -0.00017 0.00086 0.00070 0.00032 D2 -3.14082 0.00000 -0.00011 -0.00001 -0.00015 -3.14097 D3 3.14052 0.00001 0.00030 0.00006 0.00035 3.14087 D4 0.00058 -0.00002 0.00021 -0.00109 -0.00088 -0.00030 D5 -0.00251 0.00003 0.00026 0.00119 0.00143 -0.00109 D6 3.14073 0.00001 0.00016 0.00004 0.00020 3.14093 D7 2.06797 0.00113 0.00937 0.00591 0.01539 2.08336 D8 -2.06796 -0.00113 -0.00929 -0.00639 -0.01579 -2.08375 D9 0.00004 0.00000 0.00007 -0.00033 -0.00027 -0.00022 D10 0.00028 0.00000 0.00005 -0.00026 -0.00022 0.00006 D11 -2.06781 -0.00113 -0.00926 -0.00634 -0.01572 -2.08353 D12 2.06835 0.00113 0.00935 0.00585 0.01532 2.08367 D13 -0.00053 0.00001 -0.00015 0.00082 0.00067 0.00014 D14 -3.14080 0.00000 -0.00020 -0.00007 -0.00030 -3.14110 Item Value Threshold Converged? Maximum Force 0.003749 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.036584 0.001800 NO RMS Displacement 0.013737 0.001200 NO Predicted change in Energy=-3.501362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269338 0.191827 0.000064 2 8 0 -1.567821 0.683504 -0.000052 3 6 0 -2.411154 -0.473412 -0.000020 4 6 0 -0.268155 -1.134835 -0.000235 5 1 0 0.524748 0.921193 0.000659 6 1 0 -3.039289 -0.474039 0.901160 7 1 0 -3.039485 -0.474013 -0.901052 8 1 0 0.527322 -1.862696 -0.000833 9 8 0 -1.565673 -1.628874 -0.000189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388454 0.000000 3 C 2.242749 1.431665 0.000000 4 C 1.326663 2.235059 2.242750 0.000000 5 H 1.078215 2.106025 3.250299 2.203621 0.000000 6 H 2.987973 2.077813 1.098489 2.988034 3.931912 7 H 2.988154 2.077845 1.098480 2.988047 3.932358 8 H 2.203572 3.297386 3.250346 1.078223 2.783890 9 O 2.235047 2.312378 1.431758 1.388391 3.297378 6 7 8 9 6 H 0.000000 7 H 1.802211 0.000000 8 H 3.932260 3.932040 0.000000 9 O 2.077887 2.077830 2.106015 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 0.988702 0.663479 0.000147 2 8 0 -0.309410 1.156133 0.000031 3 6 0 -1.153614 -0.000148 0.000063 4 6 0 0.988887 -0.663184 -0.000153 5 1 0 1.783337 1.392247 0.000742 6 1 0 -1.781749 -0.000302 0.901242 7 1 0 -1.781945 -0.000276 -0.900969 8 1 0 1.783815 -1.391643 -0.000750 9 8 0 -0.309003 -1.156246 -0.000106 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8753318 8.5853335 4.4909009 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3108283938 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= 95 RedAO= T EigKep= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_dioxofb3pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000003 -0.000032 Ang= 0.00 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=11363506. 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) = -267.116098646 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.000384913 0.002614126 0.000000703 2 8 0.000145028 -0.000046421 0.000019138 3 6 0.001384716 -0.000025514 0.000000373 4 6 -0.000345780 -0.002601819 -0.000000675 5 1 -0.000198650 -0.000446487 -0.000020373 6 1 -0.000248364 -0.000006357 0.000466010 7 1 -0.000251066 0.000007778 -0.000467294 8 1 -0.000206373 0.000444094 0.000020721 9 8 0.000105401 0.000060600 -0.000018602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614126 RMS 0.000790392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920853 RMS 0.000419553 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.56D-04 DEPred=-3.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.3579D-01 2.3223D-01 Trust test= 1.02D+00 RLast= 7.74D-02 DXMaxT set to 4.97D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02034 0.02353 0.02604 0.07285 Eigenvalues --- 0.08682 0.11652 0.12009 0.13377 0.16000 Eigenvalues --- 0.22526 0.24905 0.32493 0.33954 0.34701 Eigenvalues --- 0.36272 0.37430 0.38033 0.42818 0.44031 Eigenvalues --- 0.58649 RFO step: Lambda=-1.52867018D-05 EMin= 1.05723548D-02 Quartic linear search produced a step of 0.05209. Iteration 1 RMS(Cart)= 0.00114590 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62380 -0.00063 -0.00029 -0.00136 -0.00166 2.62214 R2 2.50703 0.00192 0.00005 0.00345 0.00351 2.51054 R3 2.03753 -0.00045 0.00004 -0.00114 -0.00110 2.03643 R4 2.70546 -0.00009 -0.00068 -0.00037 -0.00105 2.70441 R5 2.07584 0.00052 0.00035 0.00136 0.00171 2.07755 R6 2.07583 0.00053 0.00035 0.00137 0.00171 2.07754 R7 2.70563 -0.00012 -0.00069 -0.00045 -0.00114 2.70449 R8 2.03755 -0.00045 0.00004 -0.00115 -0.00111 2.03644 R9 2.62368 -0.00060 -0.00029 -0.00131 -0.00159 2.62208 A1 1.93366 -0.00010 -0.00019 0.00029 0.00010 1.93376 A2 2.03668 0.00025 0.00152 0.00060 0.00212 2.03880 A3 2.31285 -0.00015 -0.00133 -0.00089 -0.00222 2.31063 A4 1.83872 -0.00027 0.00019 -0.00173 -0.00153 1.83718 A5 1.91486 -0.00019 0.00046 -0.00085 -0.00039 1.91446 A6 1.91491 -0.00021 0.00046 -0.00096 -0.00050 1.91441 A7 1.88000 0.00074 0.00000 0.00288 0.00288 1.88287 A8 1.92393 0.00007 -0.00178 0.00075 -0.00104 1.92289 A9 1.91485 -0.00021 0.00047 -0.00096 -0.00050 1.91435 A10 1.91478 -0.00019 0.00046 -0.00082 -0.00036 1.91442 A11 2.31273 -0.00014 -0.00132 -0.00085 -0.00217 2.31056 A12 1.93371 -0.00010 -0.00020 0.00029 0.00009 1.93381 A13 2.03674 0.00024 0.00152 0.00056 0.00208 2.03882 A14 1.83869 -0.00028 0.00020 -0.00173 -0.00153 1.83716 D1 0.00032 -0.00001 0.00004 -0.00064 -0.00060 -0.00028 D2 -3.14097 -0.00001 -0.00001 -0.00042 -0.00043 -3.14140 D3 3.14087 0.00001 0.00002 0.00057 0.00059 3.14146 D4 -0.00030 0.00002 -0.00005 0.00083 0.00078 0.00049 D5 -0.00109 0.00001 0.00007 0.00031 0.00038 -0.00071 D6 3.14093 0.00001 0.00001 0.00057 0.00058 3.14151 D7 2.08336 0.00008 0.00080 0.00028 0.00108 2.08444 D8 -2.08375 -0.00008 -0.00082 0.00005 -0.00077 -2.08452 D9 -0.00022 0.00000 -0.00001 0.00022 0.00020 -0.00002 D10 0.00006 0.00000 -0.00001 0.00024 0.00023 0.00029 D11 -2.08353 -0.00008 -0.00082 0.00011 -0.00071 -2.08424 D12 2.08367 0.00008 0.00080 0.00032 0.00112 2.08479 D13 0.00014 -0.00001 0.00003 -0.00065 -0.00062 -0.00047 D14 -3.14110 -0.00001 -0.00002 -0.00044 -0.00045 -3.14156 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.003165 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-8.529604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270522 0.192766 -0.000055 2 8 0 -1.568139 0.684254 0.000239 3 6 0 -2.409480 -0.473428 -0.000026 4 6 0 -0.269333 -1.135752 -0.000118 5 1 0 0.524746 0.919982 0.000271 6 1 0 -3.038581 -0.474360 0.901580 7 1 0 -3.038814 -0.473705 -0.901463 8 1 0 0.527291 -1.861487 -0.000423 9 8 0 -1.566015 -1.629617 -0.000502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387577 0.000000 3 C 2.240302 1.431112 0.000000 4 C 1.328518 2.235915 2.240291 0.000000 5 H 1.077634 2.106119 3.248273 2.203771 0.000000 6 H 2.986663 2.077740 1.099392 2.986509 3.931139 7 H 2.986663 2.077696 1.099387 2.986763 3.931215 8 H 2.203738 3.297214 3.248281 1.077637 2.781471 9 O 2.235929 2.313871 1.431156 1.387547 3.297232 6 7 8 9 6 H 0.000000 7 H 1.803044 0.000000 8 H 3.931053 3.931274 0.000000 9 O 2.077696 2.077739 2.106108 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 0.987830 0.664269 -0.000125 2 8 0 -0.309344 1.156927 0.000023 3 6 0 -1.151728 0.000004 0.000045 4 6 0 0.987821 -0.664249 0.000156 5 1 0 1.783753 1.390769 0.000024 6 1 0 -1.780843 -0.000128 0.901642 7 1 0 -1.781048 0.000061 -0.901402 8 1 0 1.783790 -1.390702 0.000050 9 8 0 -0.309305 -1.156945 -0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908497 8.5737496 4.4918141 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3301423372 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_dioxofb3pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000008 0.000074 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116105851 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 0.000071858 0.000047621 0.000042820 2 8 0.000188277 -0.000155808 -0.000015199 3 6 -0.000664229 -0.000015113 0.000001245 4 6 0.000094953 -0.000046606 -0.000042022 5 1 0.000022746 -0.000051209 -0.000004116 6 1 0.000045286 0.000008953 0.000037023 7 1 0.000045639 -0.000004692 -0.000036958 8 1 0.000020379 0.000049140 0.000003996 9 8 0.000175092 0.000167715 0.000013212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664229 RMS 0.000148516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352227 RMS 0.000098318 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= -7.21D-06 DEPred=-8.53D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-03 DXNew= 8.3579D-01 2.4688D-02 Trust test= 8.45D-01 RLast= 8.23D-03 DXMaxT set to 4.97D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01057 0.02041 0.02351 0.02601 0.07266 Eigenvalues --- 0.09001 0.11674 0.12033 0.12367 0.16000 Eigenvalues --- 0.22526 0.28017 0.33718 0.33954 0.35197 Eigenvalues --- 0.36276 0.37430 0.37637 0.42817 0.44958 Eigenvalues --- 0.57591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.46738958D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86662 0.13338 Iteration 1 RMS(Cart)= 0.00039130 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62214 0.00005 0.00022 -0.00021 0.00001 2.62215 R2 2.51054 -0.00011 -0.00047 0.00035 -0.00011 2.51042 R3 2.03643 -0.00002 0.00015 -0.00022 -0.00007 2.03636 R4 2.70441 0.00013 0.00014 0.00019 0.00033 2.70474 R5 2.07755 0.00000 -0.00023 0.00027 0.00004 2.07759 R6 2.07754 0.00000 -0.00023 0.00027 0.00004 2.07758 R7 2.70449 0.00012 0.00015 0.00015 0.00030 2.70479 R8 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R9 2.62208 0.00006 0.00021 -0.00018 0.00003 2.62211 A1 1.93376 -0.00005 -0.00001 -0.00021 -0.00023 1.93353 A2 2.03880 0.00008 -0.00028 0.00069 0.00041 2.03921 A3 2.31063 -0.00003 0.00030 -0.00048 -0.00018 2.31045 A4 1.83718 0.00023 0.00020 0.00059 0.00079 1.83798 A5 1.91446 0.00006 0.00005 -0.00003 0.00002 1.91448 A6 1.91441 0.00008 0.00007 0.00004 0.00011 1.91452 A7 1.88287 -0.00035 -0.00038 -0.00074 -0.00112 1.88176 A8 1.92289 0.00005 0.00014 0.00064 0.00077 1.92367 A9 1.91435 0.00008 0.00007 0.00007 0.00014 1.91449 A10 1.91442 0.00007 0.00005 -0.00001 0.00004 1.91446 A11 2.31056 -0.00002 0.00029 -0.00044 -0.00015 2.31041 A12 1.93381 -0.00006 -0.00001 -0.00024 -0.00025 1.93355 A13 2.03882 0.00008 -0.00028 0.00068 0.00040 2.03922 A14 1.83716 0.00024 0.00020 0.00060 0.00081 1.83796 D1 -0.00028 0.00001 0.00008 0.00044 0.00052 0.00024 D2 -3.14140 0.00000 0.00006 0.00002 0.00008 -3.14132 D3 3.14146 0.00000 -0.00008 -0.00005 -0.00013 3.14133 D4 0.00049 -0.00002 -0.00010 -0.00055 -0.00065 -0.00017 D5 -0.00071 0.00001 -0.00005 0.00045 0.00040 -0.00031 D6 3.14151 0.00000 -0.00008 -0.00004 -0.00012 3.14138 D7 2.08444 -0.00008 -0.00014 -0.00054 -0.00069 2.08375 D8 -2.08452 0.00008 0.00010 0.00025 0.00035 -2.08417 D9 -0.00002 -0.00001 -0.00003 -0.00017 -0.00020 -0.00022 D10 0.00029 0.00000 -0.00003 -0.00013 -0.00016 0.00013 D11 -2.08424 0.00008 0.00009 0.00031 0.00040 -2.08384 D12 2.08479 -0.00008 -0.00015 -0.00052 -0.00067 2.08412 D13 -0.00047 0.00001 0.00008 0.00041 0.00049 0.00002 D14 -3.14156 0.00000 0.00006 0.00000 0.00006 -3.14149 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-6.159331D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3876 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3285 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0776 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4311 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4312 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0776 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3875 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.7961 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 116.8145 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 132.3894 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.2629 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 109.6907 -DE/DX = 0.0001 ! ! A6 A(2,3,7) 109.6875 -DE/DX = 0.0001 ! ! A7 A(2,3,9) 107.8808 -DE/DX = -0.0004 ! ! A8 A(6,3,7) 110.1737 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6842 -DE/DX = 0.0001 ! ! A10 A(7,3,9) 109.6879 -DE/DX = 0.0001 ! ! A11 A(1,4,8) 132.3853 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.7989 -DE/DX = -0.0001 ! ! A13 A(8,4,9) 116.8158 -DE/DX = 0.0001 ! ! A14 A(3,9,4) 105.2613 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) -0.016 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -179.9888 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 179.9925 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.0279 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) -0.0404 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) 179.995 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 119.4294 -DE/DX = -0.0001 ! ! D8 D(1,2,3,7) -119.4344 -DE/DX = 0.0001 ! ! D9 D(1,2,3,9) -0.0011 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 0.0166 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -119.418 -DE/DX = 0.0001 ! ! D12 D(7,3,9,4) 119.4496 -DE/DX = -0.0001 ! ! D13 D(1,4,9,3) -0.0272 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) -179.9979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270522 0.192766 -0.000055 2 8 0 -1.568139 0.684254 0.000239 3 6 0 -2.409480 -0.473428 -0.000026 4 6 0 -0.269333 -1.135752 -0.000118 5 1 0 0.524746 0.919982 0.000271 6 1 0 -3.038581 -0.474360 0.901580 7 1 0 -3.038814 -0.473705 -0.901463 8 1 0 0.527291 -1.861487 -0.000423 9 8 0 -1.566015 -1.629617 -0.000502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387577 0.000000 3 C 2.240302 1.431112 0.000000 4 C 1.328518 2.235915 2.240291 0.000000 5 H 1.077634 2.106119 3.248273 2.203771 0.000000 6 H 2.986663 2.077740 1.099392 2.986509 3.931139 7 H 2.986663 2.077696 1.099387 2.986763 3.931215 8 H 2.203738 3.297214 3.248281 1.077637 2.781471 9 O 2.235929 2.313871 1.431156 1.387547 3.297232 6 7 8 9 6 H 0.000000 7 H 1.803044 0.000000 8 H 3.931053 3.931274 0.000000 9 O 2.077696 2.077739 2.106108 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 0.987830 0.664269 -0.000125 2 8 0 -0.309344 1.156927 0.000023 3 6 0 -1.151728 0.000004 0.000045 4 6 0 0.987821 -0.664249 0.000156 5 1 0 1.783753 1.390769 0.000024 6 1 0 -1.780843 -0.000128 0.901642 7 1 0 -1.781048 0.000061 -0.901402 8 1 0 1.783790 -1.390702 0.000050 9 8 0 -0.309305 -1.156945 -0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908497 8.5737496 4.4918141 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48242 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60355 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95096 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05406 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33991 1.35142 1.40625 Alpha virt. eigenvalues -- 1.50417 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87633 1.88382 1.91815 1.92494 Alpha virt. eigenvalues -- 1.94138 2.04574 2.05812 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24473 2.38303 2.38679 2.44022 2.46356 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69439 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71795 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 1 1 C 1S -0.00001 0.00000 -0.00009 0.70115 0.70283 2 2S -0.00010 0.00026 -0.00034 0.03417 0.03495 3 2PX 0.00023 -0.00026 -0.00004 -0.00076 -0.00073 4 2PY -0.00006 0.00016 0.00017 0.00048 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00140 -0.00156 0.00053 -0.00450 -0.01155 7 3PX -0.00158 0.00081 -0.00115 0.00011 -0.00029 8 3PY 0.00005 -0.00056 -0.00082 -0.00008 0.00312 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 0.00008 0.00018 -0.00646 -0.00605 11 4YY -0.00017 0.00001 -0.00001 -0.00652 -0.00608 12 4ZZ -0.00004 -0.00001 -0.00013 -0.00696 -0.00679 13 4XY -0.00002 -0.00010 0.00002 0.00002 0.00016 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.52585 0.84201 -0.00006 0.00006 -0.00004 17 2S -0.01359 0.02193 0.00004 0.00051 0.00014 18 2PX -0.00017 0.00023 0.00010 -0.00003 0.00000 19 2PY 0.00050 -0.00076 -0.00001 -0.00008 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00715 0.01077 0.00106 -0.00221 0.00033 22 3PX -0.00024 0.00020 -0.00057 -0.00033 -0.00096 23 3PY 0.00016 -0.00035 0.00053 0.00113 0.00016 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00435 -0.00694 -0.00021 -0.00016 -0.00052 26 4YY 0.00434 -0.00700 -0.00054 0.00017 -0.00012 27 4ZZ 0.00434 -0.00686 0.00014 0.00048 0.00023 28 4XY 0.00001 -0.00001 -0.00025 0.00010 0.00030 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00003 0.99305 0.00001 0.00000 32 2S 0.00007 0.00031 0.04847 -0.00051 0.00000 33 2PX 0.00005 0.00023 0.00101 0.00018 0.00000 34 2PY -0.00042 0.00010 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00061 -0.00262 -0.01328 0.00294 0.00000 37 3PX -0.00018 -0.00079 -0.00038 0.00201 0.00000 38 3PY 0.00114 -0.00026 0.00000 0.00000 -0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00005 0.00021 -0.00863 0.00028 0.00000 41 4YY 0.00009 0.00039 -0.00869 0.00006 0.00000 42 4ZZ 0.00003 0.00011 -0.00874 -0.00007 0.00000 43 4XY -0.00020 0.00005 0.00000 0.00000 0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 -0.00009 0.70247 -0.70151 47 2S 0.00021 0.00019 -0.00034 0.03424 -0.03488 48 2PX -0.00032 -0.00013 -0.00004 -0.00076 0.00073 49 2PY -0.00012 -0.00011 -0.00017 -0.00048 -0.00006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00195 -0.00079 0.00053 -0.00452 0.01154 52 3PX 0.00177 0.00004 -0.00115 0.00011 0.00030 53 3PY 0.00029 0.00048 0.00082 0.00007 0.00312 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00016 0.00001 0.00018 -0.00647 0.00604 56 4YY 0.00016 -0.00006 -0.00001 -0.00653 0.00607 57 4ZZ 0.00003 -0.00002 -0.00013 -0.00697 0.00678 58 4XY 0.00003 0.00010 -0.00002 -0.00002 0.00016 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00007 0.00011 0.00007 -0.00048 -0.00042 62 2S 0.00035 0.00005 0.00068 0.00109 0.00107 63 3PX -0.00003 0.00000 0.00001 0.00015 0.00028 64 3PY -0.00006 0.00002 0.00000 0.00002 0.00006 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00003 0.00012 -0.00017 -0.00013 0.00000 67 2S 0.00000 0.00001 0.00257 0.00013 0.00000 68 3PX -0.00001 -0.00006 0.00000 -0.00013 0.00000 69 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 70 3PZ 0.00001 0.00005 0.00008 -0.00005 0.00000 71 7 H 1S 0.00003 0.00012 -0.00017 -0.00013 0.00000 72 2S 0.00000 0.00001 0.00257 0.00013 0.00000 73 3PX -0.00001 -0.00006 0.00000 -0.00013 0.00000 74 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 75 3PZ -0.00001 -0.00005 -0.00008 0.00005 0.00000 76 8 H 1S -0.00002 0.00013 0.00007 -0.00048 0.00042 77 2S -0.00029 0.00019 0.00068 0.00109 -0.00107 78 3PX 0.00002 -0.00001 0.00001 0.00015 -0.00028 79 3PY -0.00007 0.00001 0.00000 -0.00002 0.00006 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.84200 0.52587 -0.00006 0.00006 0.00004 82 2S 0.02184 0.01374 0.00004 0.00051 -0.00014 83 2PX 0.00025 0.00014 0.00010 -0.00003 0.00000 84 2PY 0.00078 0.00047 0.00001 0.00008 0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.01115 0.00654 0.00106 -0.00221 -0.00033 87 3PX 0.00030 0.00007 -0.00057 -0.00033 0.00096 88 3PY 0.00029 0.00025 -0.00053 -0.00113 0.00016 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00695 -0.00433 -0.00021 -0.00016 0.00052 91 4YY -0.00697 -0.00438 -0.00054 0.00017 0.00012 92 4ZZ -0.00691 -0.00426 0.00014 0.00048 -0.00023 93 4XY 0.00002 0.00000 0.00025 -0.00010 0.00030 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 1 1 C 1S -0.05911 0.04468 -0.13146 -0.06916 -0.09848 2 2S 0.10936 -0.08576 0.26408 0.13998 0.20543 3 2PX -0.07626 0.07592 -0.00010 0.11699 -0.00256 4 2PY -0.00986 -0.04793 -0.08213 -0.16836 0.14623 5 2PZ 0.00001 -0.00001 0.00003 0.00003 0.00002 6 3S 0.03580 0.01367 0.16990 0.10904 0.17075 7 3PX 0.00553 -0.03860 0.00787 0.03238 0.01927 8 3PY 0.00115 -0.02491 -0.01257 -0.02813 0.03474 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.01075 -0.01338 -0.00811 -0.01618 0.00232 11 4YY -0.00199 0.01019 0.00569 0.00603 -0.00805 12 4ZZ -0.00942 0.00696 -0.01434 -0.00411 -0.01072 13 4XY -0.00359 0.00915 -0.00006 0.01084 -0.00288 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 O 1S -0.13085 0.15241 0.02023 0.06996 0.02751 17 2S 0.28240 -0.33421 -0.04832 -0.16664 -0.06587 18 2PX 0.02429 -0.03380 0.15729 -0.11157 0.25617 19 2PY -0.08771 0.06277 0.03160 -0.08966 0.05707 20 2PZ -0.00001 0.00001 -0.00001 0.00002 -0.00002 21 3S 0.28945 -0.36110 -0.05052 -0.20562 -0.07950 22 3PX 0.00837 -0.02466 0.07516 -0.04299 0.12559 23 3PY -0.05489 0.03914 0.01373 -0.05342 0.02330 24 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 25 4XX 0.00285 -0.00481 0.00600 -0.00075 0.00871 26 4YY 0.00752 0.00016 -0.00567 0.00994 -0.00433 27 4ZZ -0.01029 0.00947 -0.00124 -0.00197 -0.00086 28 4XY 0.00060 0.00170 -0.01584 0.00317 -0.01104 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08185 0.00001 0.11448 -0.12749 0.00000 32 2S 0.15975 -0.00001 -0.24188 0.27102 -0.00001 33 2PX 0.08695 -0.00001 0.00375 -0.08442 0.00000 34 2PY 0.00001 -0.12534 0.00000 -0.00002 -0.22116 35 2PZ -0.00001 -0.00001 0.00001 0.00001 -0.00002 36 3S 0.01960 0.00000 -0.16125 0.23848 0.00000 37 3PX -0.01336 0.00000 0.00802 -0.03052 0.00000 38 3PY 0.00000 -0.00400 0.00000 -0.00001 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0.00000 77 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 83 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 86 3S -0.00172 -0.00327 0.00002 0.00001 -0.00002 87 3PX -0.00166 -0.00439 0.00005 0.00006 0.00000 88 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 89 3PZ -0.00330 -0.01692 -0.00001 0.00005 0.00000 90 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21829 77 2S 0.10510 0.13007 78 3PX 0.00000 0.00000 0.00038 79 3PY 0.00000 0.00000 0.00000 0.00031 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 81 9 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 82 2S -0.00006 -0.00259 0.00000 0.00000 0.00000 83 2PX -0.00014 -0.00347 0.00001 0.00000 0.00000 84 2PY -0.00001 -0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00253 -0.01409 0.00001 0.00000 0.00000 87 3PX -0.00214 -0.00910 0.00027 -0.00002 0.00000 88 3PY -0.00015 -0.00042 -0.00001 -0.00003 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4XX 0.00012 0.00042 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07554 82 2S -0.04162 0.50517 83 2PX 0.00000 0.00000 0.53700 84 2PY 0.00000 0.00000 0.00000 0.65987 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.83114 86 3S -0.04065 0.45007 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14065 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21123 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29913 90 4XX -0.00060 0.00164 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 92 4ZZ -0.00038 -0.00599 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.72908 87 3PX 0.00000 0.14880 88 3PY 0.00000 0.00000 0.27012 89 3PZ 0.00000 0.00000 0.00000 0.43284 90 4XX 0.00160 0.00000 0.00000 0.00000 0.00094 91 4YY -0.01148 0.00000 0.00000 0.00000 -0.00015 92 4ZZ -0.00773 0.00000 0.00000 0.00000 0.00003 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00290 92 4ZZ -0.00010 0.00060 93 4XY 0.00000 0.00000 0.00167 94 4XZ 0.00000 0.00000 0.00000 0.00058 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70982 3 2PX 0.62091 4 2PY 0.76862 5 2PZ 0.64593 6 3S 0.43280 7 3PX 0.10438 8 3PY 0.15416 9 3PZ 0.44035 10 4XX 0.00667 11 4YY 0.00214 12 4ZZ -0.02641 13 4XY 0.01919 14 4XZ 0.00905 15 4YZ 0.00936 16 2 O 1S 1.99238 17 2S 0.90052 18 2PX 0.81572 19 2PY 0.95698 20 2PZ 1.13806 21 3S 1.00904 22 3PX 0.40794 23 3PY 0.56327 24 3PZ 0.69439 25 4XX 0.00993 26 4YY -0.00046 27 4ZZ -0.01523 28 4XY 0.01106 29 4XZ 0.00469 30 4YZ 0.00381 31 3 C 1S 1.99196 32 2S 0.71766 33 2PX 0.66153 34 2PY 0.52826 35 2PZ 0.78177 36 3S 0.42832 37 3PX 0.15969 38 3PY 0.09079 39 3PZ 0.28696 40 4XX -0.00348 41 4YY 0.00314 42 4ZZ -0.00886 43 4XY 0.02556 44 4XZ 0.02153 45 4YZ 0.01012 46 4 C 1S 1.99170 47 2S 0.70981 48 2PX 0.62094 49 2PY 0.76862 50 2PZ 0.64591 51 3S 0.43279 52 3PX 0.10438 53 3PY 0.15417 54 3PZ 0.44033 55 4XX 0.00667 56 4YY 0.00214 57 4ZZ -0.02641 58 4XY 0.01919 59 4XZ 0.00905 60 4YZ 0.00936 61 5 H 1S 0.53262 62 2S 0.33255 63 3PX 0.00551 64 3PY 0.00465 65 3PZ 0.00336 66 6 H 1S 0.54473 67 2S 0.33752 68 3PX 0.00365 69 3PY 0.00109 70 3PZ 0.00609 71 7 H 1S 0.54473 72 2S 0.33750 73 3PX 0.00365 74 3PY 0.00109 75 3PZ 0.00609 76 8 H 1S 0.53262 77 2S 0.33255 78 3PX 0.00551 79 3PY 0.00465 80 3PZ 0.00336 81 9 O 1S 1.99238 82 2S 0.90053 83 2PX 0.81572 84 2PY 0.95698 85 2PZ 1.13805 86 3S 1.00905 87 3PX 0.40794 88 3PY 0.56327 89 3PZ 0.69439 90 4XX 0.00993 91 4YY -0.00046 92 4ZZ -0.01523 93 4XY 0.01106 94 4XZ 0.00469 95 4YZ 0.00381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754436 0.250269 -0.058644 0.635101 0.384050 0.005085 2 O 0.250269 8.179320 0.263324 -0.046080 -0.033620 -0.042072 3 C -0.058644 0.263324 4.529838 -0.058643 0.006078 0.371804 4 C 0.635101 -0.046080 -0.058643 4.754409 -0.040610 0.005067 5 H 0.384050 -0.033620 0.006078 -0.040610 0.559503 -0.000168 6 H 0.005085 -0.042072 0.371804 0.005067 -0.000168 0.670315 7 H 0.005066 -0.042055 0.371813 0.005084 -0.000169 -0.074729 8 H -0.040613 0.002767 0.006078 0.384050 0.000866 -0.000169 9 O -0.046081 -0.039752 0.263301 0.250278 0.002767 -0.042066 7 8 9 1 C 0.005066 -0.040613 -0.046081 2 O -0.042055 0.002767 -0.039752 3 C 0.371813 0.006078 0.263301 4 C 0.005084 0.384050 0.250278 5 H -0.000169 0.000866 0.002767 6 H -0.074729 -0.000169 -0.042066 7 H 0.670272 -0.000168 -0.042058 8 H -0.000168 0.559509 -0.033621 9 O -0.042058 -0.033621 8.179336 Mulliken charges: 1 1 C 0.111332 2 O -0.492102 3 C 0.305051 4 C 0.111345 5 H 0.121303 6 H 0.106932 7 H 0.106944 8 H 0.121300 9 O -0.492104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232634 2 O -0.492102 3 C 0.518926 4 C 0.232645 9 O -0.492104 Electronic spatial extent (au): = 298.1468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5762 Y= 0.0000 Z= 0.0002 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1067 YY= -30.9504 ZZ= -29.4148 XY= 0.0002 XZ= 0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1264 ZZ= -1.5908 XY= 0.0002 XZ= 0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6165 YYY= 0.0004 ZZZ= -0.0004 XYY= 6.2965 XXY= -0.0001 XXZ= -0.0003 XZZ= -3.4795 YZZ= -0.0001 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7379 YYYY= -156.1521 ZZZZ= -33.6900 XXXY= 0.0001 XXXZ= 0.0017 YYYX= 0.0007 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -47.3124 XXZZ= -36.7335 YYZZ= -32.2555 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.773301423372D+02 E-N=-9.796855106662D+02 KE= 2.647849875684D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177039 29.026866 2 O -19.177035 29.027093 3 O -10.293970 15.889267 4 O -10.234479 15.874035 5 O -10.233568 15.888195 6 O -1.107625 2.297992 7 O -1.013719 2.788411 8 O -0.770187 1.770661 9 O -0.649587 1.926074 10 O -0.614154 1.773707 11 O -0.538017 1.342098 12 O -0.501131 1.254205 13 O -0.450924 1.612838 14 O -0.443224 1.787612 15 O -0.388661 2.020074 16 O -0.357480 2.535102 17 O -0.353542 1.347303 18 O -0.347568 2.235869 19 O -0.192208 1.995091 20 V 0.041100 1.660192 21 V 0.111242 1.848032 22 V 0.118614 1.004033 23 V 0.129671 1.383676 24 V 0.142877 1.876107 25 V 0.166067 1.411987 26 V 0.166897 1.107473 27 V 0.189393 2.551037 28 V 0.326130 1.725900 29 V 0.391100 2.435001 30 V 0.482424 1.792223 31 V 0.517631 1.927642 32 V 0.525256 2.569849 33 V 0.545870 2.658741 34 V 0.582816 1.856779 35 V 0.603554 2.577509 36 V 0.622421 2.157602 37 V 0.664720 2.018603 38 V 0.725202 2.052428 39 V 0.797185 2.422977 40 V 0.802021 2.608026 41 V 0.816680 2.714342 42 V 0.851115 2.317909 43 V 0.888346 2.599453 44 V 0.950955 3.461299 45 V 0.998540 2.438630 46 V 1.027839 2.427898 47 V 1.054063 2.678938 48 V 1.063073 3.195098 49 V 1.120009 2.691801 50 V 1.209420 2.635377 51 V 1.325605 2.466387 52 V 1.339909 3.224409 53 V 1.351425 2.479462 54 V 1.406249 2.521685 55 V 1.504174 2.828189 56 V 1.535719 2.610881 57 V 1.685901 2.856393 58 V 1.697165 2.715327 59 V 1.825845 3.062511 60 V 1.864549 3.505748 61 V 1.876329 3.381196 62 V 1.883821 3.074823 63 V 1.918154 2.934482 64 V 1.924938 3.710764 65 V 1.941375 3.505452 66 V 2.045741 3.116858 67 V 2.058125 3.112300 68 V 2.080832 3.347851 69 V 2.081639 3.555909 70 V 2.244733 3.386041 71 V 2.383031 3.344434 72 V 2.386790 3.810500 73 V 2.440216 3.949575 74 V 2.463562 3.655738 75 V 2.478735 3.658668 76 V 2.527785 4.099261 77 V 2.531686 3.637350 78 V 2.620441 4.305033 79 V 2.694385 3.795863 80 V 2.726911 4.119386 81 V 2.741043 4.317699 82 V 2.815419 3.988367 83 V 2.819940 4.395831 84 V 2.943205 4.255734 85 V 2.996833 4.859089 86 V 3.147524 4.903952 87 V 3.231806 4.972647 88 V 3.259739 5.263499 89 V 3.396087 5.053854 90 V 3.717948 6.251605 91 V 3.947520 10.542628 92 V 4.062776 10.954473 93 V 4.251399 10.319065 94 V 4.438045 9.862975 95 V 4.608422 9.312798 Total kinetic energy from orbitals= 2.647849875684D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|HRC115|29 -Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint int egral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.270522094 1,0.1927661864,-0.000054692|O,-1.5681389654,0.6842537274,0.0002393837| C,-2.4094797391,-0.473427595,-0.0000256902|C,-0.2693326101,-1.13575172 9,-0.0001182164|H,0.5247464504,0.9199824358,0.0002707651|H,-3.03858097 72,-0.4743601832,0.9015804481|H,-3.0388135017,-0.4737047023,-0.9014633 337|H,0.5272908851,-1.8614870913,-0.0004234788|O,-1.5660146279,-1.6296 165386,-0.0005021858||Version=EM64W-G09RevD.01|State=1-A|HF=-267.11610 59|RMSD=7.669e-009|RMSF=1.485e-004|Dipole=0.22671,0.0002128,0.0000697| Quadrupole=3.507166,-2.3244312,-1.1827348,0.0053732,-0.0000069,-0.0006 029|PG=C01 [X(C3H4O2)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 14:00:50 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_dioxofb3pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2705220941,0.1927661864,-0.000054692 O,0,-1.5681389654,0.6842537274,0.0002393837 C,0,-2.4094797391,-0.473427595,-0.0000256902 C,0,-0.2693326101,-1.135751729,-0.0001182164 H,0,0.5247464504,0.9199824358,0.0002707651 H,0,-3.0385809772,-0.4743601832,0.9015804481 H,0,-3.0388135017,-0.4737047023,-0.9014633337 H,0,0.5272908851,-1.8614870913,-0.0004234788 O,0,-1.5660146279,-1.6296165386,-0.0005021858 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3876 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3285 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0776 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4311 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0994 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4312 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0776 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3875 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.7961 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.8145 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 132.3894 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 105.2629 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.6907 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 109.6875 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 107.8808 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 110.1737 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6842 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 109.6879 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 132.3853 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.7989 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 116.8158 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 105.2613 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.016 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -179.9888 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 179.9925 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) 0.0279 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) -0.0404 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) 179.995 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 119.4294 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -119.4344 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -0.0011 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) 0.0166 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -119.418 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 119.4496 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) -0.0272 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) -179.9979 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 -0.270522 0.192766 -0.000055 2 8 0 -1.568139 0.684254 0.000239 3 6 0 -2.409480 -0.473428 -0.000026 4 6 0 -0.269333 -1.135752 -0.000118 5 1 0 0.524746 0.919982 0.000271 6 1 0 -3.038581 -0.474360 0.901580 7 1 0 -3.038814 -0.473705 -0.901463 8 1 0 0.527291 -1.861487 -0.000423 9 8 0 -1.566015 -1.629617 -0.000502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387577 0.000000 3 C 2.240302 1.431112 0.000000 4 C 1.328518 2.235915 2.240291 0.000000 5 H 1.077634 2.106119 3.248273 2.203771 0.000000 6 H 2.986663 2.077740 1.099392 2.986509 3.931139 7 H 2.986663 2.077696 1.099387 2.986763 3.931215 8 H 2.203738 3.297214 3.248281 1.077637 2.781471 9 O 2.235929 2.313871 1.431156 1.387547 3.297232 6 7 8 9 6 H 0.000000 7 H 1.803044 0.000000 8 H 3.931053 3.931274 0.000000 9 O 2.077696 2.077739 2.106108 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 0.987830 0.664269 -0.000125 2 8 0 -0.309344 1.156927 0.000023 3 6 0 -1.151728 0.000004 0.000045 4 6 0 0.987821 -0.664249 0.000156 5 1 0 1.783753 1.390769 0.000024 6 1 0 -1.780843 -0.000128 0.901642 7 1 0 -1.781048 0.000061 -0.901402 8 1 0 1.783790 -1.390702 0.000050 9 8 0 -0.309305 -1.156945 -0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908497 8.5737496 4.4918141 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.866727267335 1.255287330628 -0.000235432108 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 1.866727267335 1.255287330628 -0.000235432108 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 1.866727267335 1.255287330628 -0.000235432108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.866727267335 1.255287330628 -0.000235432108 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.584575043054 2.186274302910 0.000043804922 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 O2 Shell 6 SP 3 bf 17 - 20 -0.584575043054 2.186274302910 0.000043804922 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 O2 Shell 7 SP 1 bf 21 - 24 -0.584575043054 2.186274302910 0.000043804922 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.584575043054 2.186274302910 0.000043804922 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.176450062367 0.000007643660 0.000085411601 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 -2.176450062367 0.000007643660 0.000085411601 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 -2.176450062367 0.000007643660 0.000085411601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.176450062367 0.000007643660 0.000085411601 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.866712033441 -1.255248645391 0.000294071891 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 C4 Shell 14 SP 3 bf 47 - 50 1.866712033441 -1.255248645391 0.000294071891 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 C4 Shell 15 SP 1 bf 51 - 54 1.866712033441 -1.255248645391 0.000294071891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.866712033441 -1.255248645391 0.000294071891 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.370805158952 2.628171759857 0.000046238882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.370805158952 2.628171759857 0.000046238882 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 3.370805158952 2.628171759857 0.000046238882 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -3.365304970089 -0.000242248879 1.703856942941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -3.365304970089 -0.000242248879 1.703856942941 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -3.365304970089 -0.000242248879 1.703856942941 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -3.365693760788 0.000115269865 -1.703402222692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -3.365693760788 0.000115269865 -1.703402222692 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -3.365693760788 0.000115269865 -1.703402222692 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 3.370875429699 -2.628046255733 0.000094244214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 3.370875429699 -2.628046255733 0.000094244214 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 3.370875429699 -2.628046255733 0.000094244214 0.1100000000D+01 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -0.584502117975 -2.186308865221 -0.000226243879 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 30 SP 3 bf 82 - 85 -0.584502117975 -2.186308865221 -0.000226243879 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 31 SP 1 bf 86 - 89 -0.584502117975 -2.186308865221 -0.000226243879 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -0.584502117975 -2.186308865221 -0.000226243879 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3301423372 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_dioxofb3pop.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=11363506. 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) = -267.116105851 A.U. after 1 cycles NFock= 1 Conv=0.35D-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 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.68D+01 5.52D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.27D+01 9.58D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.73D-02 9.75D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.96D-04 3.57D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 4.71D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 3.96D-10 3.97D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 3.06D-13 1.25D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 2.36D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.61 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48242 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60355 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95096 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05406 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33991 1.35142 1.40625 Alpha virt. eigenvalues -- 1.50417 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87633 1.88382 1.91815 1.92494 Alpha virt. eigenvalues -- 1.94138 2.04574 2.05812 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24473 2.38303 2.38679 2.44022 2.46356 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69439 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71795 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 1 1 C 1S -0.00001 0.00000 -0.00009 0.70111 0.70287 2 2S -0.00010 0.00026 -0.00034 0.03417 0.03495 3 2PX 0.00022 -0.00026 -0.00004 -0.00076 -0.00073 4 2PY -0.00005 0.00016 0.00017 0.00048 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00137 -0.00159 0.00053 -0.00450 -0.01155 7 3PX -0.00156 0.00085 -0.00115 0.00011 -0.00029 8 3PY 0.00003 -0.00056 -0.00082 -0.00008 0.00312 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 0.00008 0.00018 -0.00646 -0.00605 11 4YY -0.00017 0.00002 -0.00001 -0.00652 -0.00608 12 4ZZ -0.00004 -0.00001 -0.00013 -0.00696 -0.00679 13 4XY -0.00002 -0.00010 0.00002 0.00002 0.00016 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.50545 0.85442 -0.00006 0.00006 -0.00004 17 2S -0.01306 0.02225 0.00004 0.00051 0.00014 18 2PX -0.00016 0.00024 0.00010 -0.00003 0.00000 19 2PY 0.00048 -0.00077 -0.00001 -0.00008 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00689 0.01094 0.00106 -0.00221 0.00033 22 3PX -0.00023 0.00020 -0.00057 -0.00033 -0.00096 23 3PY 0.00015 -0.00035 0.00053 0.00113 0.00016 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00418 -0.00704 -0.00021 -0.00016 -0.00052 26 4YY 0.00417 -0.00710 -0.00054 0.00017 -0.00012 27 4ZZ 0.00418 -0.00696 0.00014 0.00048 0.00023 28 4XY 0.00001 -0.00001 -0.00025 0.00010 0.00030 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00003 0.99305 0.00001 0.00000 32 2S 0.00008 0.00031 0.04847 -0.00051 0.00000 33 2PX 0.00006 0.00023 0.00101 0.00018 0.00000 34 2PY -0.00042 0.00011 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00067 -0.00260 -0.01328 0.00294 0.00000 37 3PX -0.00020 -0.00079 -0.00038 0.00201 0.00000 38 3PY 0.00114 -0.00029 0.00000 0.00000 -0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00005 0.00021 -0.00863 0.00028 0.00000 41 4YY 0.00010 0.00039 -0.00869 0.00006 0.00000 42 4ZZ 0.00003 0.00011 -0.00874 -0.00007 0.00000 43 4XY -0.00019 0.00005 0.00000 0.00000 0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 -0.00009 0.70252 -0.70146 47 2S 0.00021 0.00018 -0.00034 0.03424 -0.03488 48 2PX -0.00032 -0.00012 -0.00004 -0.00076 0.00073 49 2PY -0.00012 -0.00011 -0.00017 -0.00048 -0.00006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00196 -0.00074 0.00053 -0.00452 0.01154 52 3PX 0.00177 -0.00001 -0.00115 0.00011 0.00030 53 3PY 0.00030 0.00047 0.00082 0.00007 0.00312 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00016 0.00001 0.00018 -0.00647 0.00604 56 4YY 0.00016 -0.00007 -0.00001 -0.00653 0.00607 57 4ZZ 0.00003 -0.00002 -0.00013 -0.00697 0.00678 58 4XY 0.00003 0.00010 -0.00002 -0.00002 0.00016 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00008 0.00010 0.00007 -0.00048 -0.00042 62 2S 0.00035 0.00004 0.00068 0.00109 0.00107 63 3PX -0.00003 0.00000 0.00001 0.00015 0.00028 64 3PY -0.00006 0.00002 0.00000 0.00002 0.00006 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00003 0.00012 -0.00017 -0.00013 0.00000 67 2S 0.00000 0.00001 0.00257 0.00013 0.00000 68 3PX -0.00001 -0.00006 0.00000 -0.00013 0.00000 69 3PY 0.00002 -0.00001 0.00000 0.00000 0.00003 70 3PZ 0.00001 0.00005 0.00008 -0.00005 0.00000 71 7 H 1S 0.00003 0.00012 -0.00017 -0.00013 0.00000 72 2S 0.00000 0.00001 0.00257 0.00013 0.00000 73 3PX -0.00001 -0.00006 0.00000 -0.00013 0.00000 74 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0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 1 1 C 1S -0.05911 0.04468 -0.13146 -0.06916 -0.09848 2 2S 0.10936 -0.08576 0.26408 0.13998 0.20543 3 2PX -0.07626 0.07592 -0.00010 0.11699 -0.00256 4 2PY -0.00986 -0.04793 -0.08213 -0.16836 0.14623 5 2PZ 0.00001 -0.00001 0.00003 0.00003 0.00002 6 3S 0.03580 0.01367 0.16990 0.10904 0.17075 7 3PX 0.00553 -0.03860 0.00787 0.03238 0.01927 8 3PY 0.00115 -0.02491 -0.01257 -0.02813 0.03474 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.01075 -0.01338 -0.00811 -0.01618 0.00232 11 4YY -0.00199 0.01019 0.00569 0.00603 -0.00805 12 4ZZ -0.00942 0.00696 -0.01434 -0.00411 -0.01072 13 4XY -0.00359 0.00915 -0.00006 0.01084 -0.00288 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 O 1S -0.13085 0.15241 0.02023 0.06996 0.02751 17 2S 0.28240 -0.33421 -0.04832 -0.16664 -0.06587 18 2PX 0.02429 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0.00000 0.00000 0.00000 88 3PY 0.00003 0.00141 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 6 H 1S 0.22772 67 2S 0.12465 0.19264 68 3PX 0.00000 0.00000 0.00022 69 3PY 0.00000 0.00000 0.00000 0.00006 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 71 7 H 1S -0.00071 -0.01248 0.00000 0.00000 0.00007 72 2S -0.01248 -0.04937 0.00000 0.00000 0.00009 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 83 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 86 3S -0.00172 -0.00325 0.00002 0.00001 -0.00002 87 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 88 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 89 3PZ -0.00331 -0.01694 -0.00001 0.00005 0.00000 90 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 H 1S 0.22772 72 2S 0.12464 0.19261 73 3PX 0.00000 0.00000 0.00022 74 3PY 0.00000 0.00000 0.00000 0.00006 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 83 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 86 3S -0.00172 -0.00327 0.00002 0.00001 -0.00002 87 3PX -0.00166 -0.00439 0.00005 0.00006 0.00000 88 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 89 3PZ -0.00330 -0.01692 -0.00001 0.00005 0.00000 90 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21829 77 2S 0.10510 0.13007 78 3PX 0.00000 0.00000 0.00038 79 3PY 0.00000 0.00000 0.00000 0.00031 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 81 9 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 82 2S -0.00006 -0.00259 0.00000 0.00000 0.00000 83 2PX -0.00014 -0.00347 0.00001 0.00000 0.00000 84 2PY -0.00001 -0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00253 -0.01409 0.00001 0.00000 0.00000 87 3PX -0.00214 -0.00910 0.00027 -0.00002 0.00000 88 3PY -0.00015 -0.00042 -0.00001 -0.00003 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4XX 0.00012 0.00042 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07554 82 2S -0.04162 0.50517 83 2PX 0.00000 0.00000 0.53700 84 2PY 0.00000 0.00000 0.00000 0.65987 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.83114 86 3S -0.04065 0.45007 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14065 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21123 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29913 90 4XX -0.00060 0.00164 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 92 4ZZ -0.00038 -0.00599 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.72908 87 3PX 0.00000 0.14880 88 3PY 0.00000 0.00000 0.27012 89 3PZ 0.00000 0.00000 0.00000 0.43284 90 4XX 0.00160 0.00000 0.00000 0.00000 0.00094 91 4YY -0.01148 0.00000 0.00000 0.00000 -0.00015 92 4ZZ -0.00773 0.00000 0.00000 0.00000 0.00003 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00290 92 4ZZ -0.00010 0.00060 93 4XY 0.00000 0.00000 0.00167 94 4XZ 0.00000 0.00000 0.00000 0.00058 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70982 3 2PX 0.62091 4 2PY 0.76862 5 2PZ 0.64593 6 3S 0.43280 7 3PX 0.10438 8 3PY 0.15416 9 3PZ 0.44035 10 4XX 0.00667 11 4YY 0.00214 12 4ZZ -0.02641 13 4XY 0.01919 14 4XZ 0.00905 15 4YZ 0.00936 16 2 O 1S 1.99238 17 2S 0.90052 18 2PX 0.81572 19 2PY 0.95698 20 2PZ 1.13806 21 3S 1.00904 22 3PX 0.40794 23 3PY 0.56327 24 3PZ 0.69439 25 4XX 0.00993 26 4YY -0.00046 27 4ZZ -0.01523 28 4XY 0.01106 29 4XZ 0.00469 30 4YZ 0.00381 31 3 C 1S 1.99196 32 2S 0.71766 33 2PX 0.66153 34 2PY 0.52826 35 2PZ 0.78177 36 3S 0.42832 37 3PX 0.15969 38 3PY 0.09079 39 3PZ 0.28696 40 4XX -0.00348 41 4YY 0.00314 42 4ZZ -0.00886 43 4XY 0.02556 44 4XZ 0.02153 45 4YZ 0.01012 46 4 C 1S 1.99170 47 2S 0.70981 48 2PX 0.62094 49 2PY 0.76862 50 2PZ 0.64591 51 3S 0.43279 52 3PX 0.10438 53 3PY 0.15417 54 3PZ 0.44033 55 4XX 0.00667 56 4YY 0.00214 57 4ZZ -0.02641 58 4XY 0.01919 59 4XZ 0.00905 60 4YZ 0.00936 61 5 H 1S 0.53262 62 2S 0.33255 63 3PX 0.00551 64 3PY 0.00465 65 3PZ 0.00336 66 6 H 1S 0.54473 67 2S 0.33752 68 3PX 0.00365 69 3PY 0.00109 70 3PZ 0.00609 71 7 H 1S 0.54473 72 2S 0.33750 73 3PX 0.00365 74 3PY 0.00109 75 3PZ 0.00609 76 8 H 1S 0.53262 77 2S 0.33255 78 3PX 0.00551 79 3PY 0.00465 80 3PZ 0.00336 81 9 O 1S 1.99238 82 2S 0.90053 83 2PX 0.81572 84 2PY 0.95698 85 2PZ 1.13805 86 3S 1.00905 87 3PX 0.40794 88 3PY 0.56327 89 3PZ 0.69439 90 4XX 0.00993 91 4YY -0.00046 92 4ZZ -0.01523 93 4XY 0.01106 94 4XZ 0.00469 95 4YZ 0.00381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754436 0.250269 -0.058644 0.635101 0.384050 0.005085 2 O 0.250269 8.179320 0.263324 -0.046080 -0.033620 -0.042072 3 C -0.058644 0.263324 4.529837 -0.058643 0.006078 0.371804 4 C 0.635101 -0.046080 -0.058643 4.754409 -0.040610 0.005067 5 H 0.384050 -0.033620 0.006078 -0.040610 0.559503 -0.000168 6 H 0.005085 -0.042072 0.371804 0.005067 -0.000168 0.670315 7 H 0.005066 -0.042055 0.371814 0.005084 -0.000169 -0.074729 8 H -0.040613 0.002767 0.006078 0.384050 0.000866 -0.000169 9 O -0.046081 -0.039752 0.263301 0.250278 0.002767 -0.042066 7 8 9 1 C 0.005066 -0.040613 -0.046081 2 O -0.042055 0.002767 -0.039752 3 C 0.371814 0.006078 0.263301 4 C 0.005084 0.384050 0.250278 5 H -0.000169 0.000866 0.002767 6 H -0.074729 -0.000169 -0.042066 7 H 0.670272 -0.000168 -0.042058 8 H -0.000168 0.559509 -0.033621 9 O -0.042058 -0.033621 8.179336 Mulliken charges: 1 1 C 0.111332 2 O -0.492102 3 C 0.305051 4 C 0.111345 5 H 0.121303 6 H 0.106932 7 H 0.106944 8 H 0.121300 9 O -0.492104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232635 2 O -0.492102 3 C 0.518927 4 C 0.232645 9 O -0.492104 APT charges: 1 1 C 0.239265 2 O -0.630334 3 C 0.771601 4 C 0.239315 5 H 0.084105 6 H -0.078874 7 H -0.078845 8 H 0.084094 9 O -0.630327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323370 2 O -0.630334 3 C 0.613881 4 C 0.323409 9 O -0.630327 Electronic spatial extent (au): = 298.1468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5762 Y= 0.0000 Z= 0.0002 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1067 YY= -30.9504 ZZ= -29.4148 XY= 0.0002 XZ= 0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1264 ZZ= -1.5908 XY= 0.0002 XZ= 0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6165 YYY= 0.0004 ZZZ= -0.0004 XYY= 6.2965 XXY= -0.0001 XXZ= -0.0003 XZZ= -3.4795 YZZ= -0.0001 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7379 YYYY= -156.1521 ZZZZ= -33.6900 XXXY= 0.0001 XXXZ= 0.0017 YYYX= 0.0007 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -47.3124 XXZZ= -36.7335 YYZZ= -32.2555 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.773301423372D+02 E-N=-9.796855118908D+02 KE= 2.647849881433D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177039 29.026869 2 O -19.177035 29.027091 3 O -10.293970 15.889267 4 O -10.234479 15.874035 5 O -10.233568 15.888195 6 O -1.107625 2.297992 7 O -1.013719 2.788411 8 O -0.770187 1.770662 9 O -0.649587 1.926074 10 O -0.614154 1.773707 11 O -0.538017 1.342098 12 O -0.501131 1.254205 13 O -0.450924 1.612838 14 O -0.443224 1.787613 15 O -0.388661 2.020074 16 O -0.357480 2.535102 17 O -0.353542 1.347303 18 O -0.347568 2.235869 19 O -0.192208 1.995092 20 V 0.041100 1.660192 21 V 0.111242 1.848031 22 V 0.118614 1.004034 23 V 0.129671 1.383676 24 V 0.142877 1.876106 25 V 0.166067 1.411988 26 V 0.166897 1.107473 27 V 0.189393 2.551037 28 V 0.326130 1.725900 29 V 0.391100 2.435001 30 V 0.482424 1.792223 31 V 0.517631 1.927642 32 V 0.525256 2.569849 33 V 0.545870 2.658741 34 V 0.582816 1.856779 35 V 0.603554 2.577509 36 V 0.622421 2.157602 37 V 0.664721 2.018603 38 V 0.725202 2.052428 39 V 0.797185 2.422977 40 V 0.802021 2.608026 41 V 0.816680 2.714342 42 V 0.851115 2.317909 43 V 0.888346 2.599453 44 V 0.950955 3.461299 45 V 0.998540 2.438630 46 V 1.027839 2.427898 47 V 1.054063 2.678938 48 V 1.063073 3.195098 49 V 1.120009 2.691801 50 V 1.209420 2.635377 51 V 1.325605 2.466387 52 V 1.339909 3.224409 53 V 1.351425 2.479462 54 V 1.406249 2.521685 55 V 1.504174 2.828189 56 V 1.535719 2.610881 57 V 1.685901 2.856393 58 V 1.697165 2.715327 59 V 1.825845 3.062511 60 V 1.864549 3.505748 61 V 1.876329 3.381196 62 V 1.883821 3.074823 63 V 1.918154 2.934482 64 V 1.924938 3.710764 65 V 1.941375 3.505452 66 V 2.045741 3.116858 67 V 2.058124 3.112300 68 V 2.080832 3.347851 69 V 2.081639 3.555909 70 V 2.244733 3.386041 71 V 2.383031 3.344434 72 V 2.386790 3.810500 73 V 2.440216 3.949575 74 V 2.463562 3.655738 75 V 2.478735 3.658668 76 V 2.527785 4.099261 77 V 2.531686 3.637350 78 V 2.620441 4.305033 79 V 2.694385 3.795863 80 V 2.726911 4.119386 81 V 2.741043 4.317699 82 V 2.815419 3.988367 83 V 2.819940 4.395831 84 V 2.943205 4.255734 85 V 2.996833 4.859089 86 V 3.147524 4.903952 87 V 3.231807 4.972647 88 V 3.259739 5.263498 89 V 3.396087 5.053854 90 V 3.717948 6.251605 91 V 3.947520 10.542628 92 V 4.062776 10.954473 93 V 4.251399 10.319065 94 V 4.438045 9.862975 95 V 4.608422 9.312798 Total kinetic energy from orbitals= 2.647849881433D+02 Exact polarizability: 40.727 0.000 37.916 0.000 -0.003 22.186 Approx polarizability: 52.365 0.001 69.606 0.000 -0.009 30.545 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 --- -110.1567 -15.1388 -1.3371 0.0009 0.0009 0.0009 Low frequencies --- 9.8883 515.0202 714.6025 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2620259 3.9507783 24.1835109 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 -- -110.1419 515.0202 714.6025 Red. masses -- 2.7283 4.5282 1.1935 Frc consts -- 0.0195 0.7077 0.3591 IR Inten -- 9.4207 0.0000 53.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 8 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 3 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 0.09 5 1 0.00 0.00 -0.20 0.00 0.00 0.59 0.00 0.00 -0.70 6 1 -0.40 0.00 -0.48 0.00 0.08 0.00 0.02 0.00 -0.01 7 1 0.40 0.00 -0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 8 1 0.00 0.00 -0.20 0.00 0.00 -0.59 0.00 0.00 -0.70 9 8 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 725.6691 785.5107 887.6073 Red. masses -- 8.0809 1.2627 9.0769 Frc consts -- 2.5072 0.4591 4.2134 IR Inten -- 3.8658 0.0000 8.5228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 -0.11 0.22 0.34 0.00 2 8 0.01 0.45 0.00 0.00 0.00 -0.01 0.29 -0.15 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 4 6 -0.17 -0.02 0.00 0.00 0.00 0.11 -0.22 0.34 0.00 5 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.29 0.30 0.00 6 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.04 0.00 7 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 8 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.29 0.30 0.00 9 8 0.02 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 941.8517 1013.0288 1017.2217 Red. masses -- 3.4078 5.4347 5.6868 Frc consts -- 1.7811 3.2860 3.4669 IR Inten -- 105.3235 12.3450 9.1067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 0.35 0.04 0.00 -0.23 -0.01 0.00 2 8 0.02 -0.20 0.00 -0.20 -0.07 0.00 -0.02 -0.17 0.00 3 6 0.00 0.31 0.00 0.00 0.19 0.00 0.49 0.00 0.00 4 6 0.06 0.05 0.00 -0.34 0.04 0.00 -0.24 0.01 0.00 5 1 -0.34 0.36 0.00 0.49 -0.13 0.00 -0.29 0.02 0.00 6 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 8 1 0.34 0.36 0.00 -0.49 -0.13 0.00 -0.30 -0.03 0.00 9 8 -0.02 -0.20 0.00 0.20 -0.08 0.00 -0.01 0.16 0.00 10 11 12 A A A Frequencies -- 1127.6805 1147.7569 1198.0268 Red. masses -- 1.6878 1.4932 1.0374 Frc consts -- 1.2645 1.1589 0.8772 IR Inten -- 34.3535 10.4036 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 3 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 7 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 9 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1211.7731 1309.9967 1464.3088 Red. masses -- 2.4929 1.2750 1.3771 Frc consts -- 2.1567 1.2891 1.7398 IR Inten -- 184.1559 1.9181 8.3423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.00 -0.08 0.06 0.00 -0.06 0.04 0.00 2 8 0.18 0.02 0.00 -0.02 -0.03 0.00 0.05 -0.02 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 6 -0.12 -0.01 0.00 0.08 0.06 0.00 0.06 0.04 0.00 5 1 -0.51 0.42 0.00 0.41 -0.47 0.00 0.12 -0.17 0.00 6 1 -0.08 0.00 0.02 0.00 0.31 0.00 0.00 -0.66 0.00 7 1 -0.08 0.00 -0.02 0.00 0.31 0.00 0.00 -0.66 0.00 8 1 -0.51 -0.42 0.00 -0.41 -0.47 0.00 -0.12 -0.17 0.00 9 8 0.18 -0.02 0.00 0.02 -0.03 0.00 -0.05 -0.02 0.00 16 17 18 A A A Frequencies -- 1566.8279 1710.5216 2999.6665 Red. masses -- 1.1000 5.9089 1.0534 Frc consts -- 1.5910 10.1862 5.5845 IR Inten -- 8.7837 34.1654 104.4999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 2 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 4 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 -0.04 0.00 -0.01 0.00 0.00 6 1 0.56 0.00 0.42 -0.03 0.00 0.01 -0.38 0.00 0.59 7 1 0.56 0.00 -0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.59 8 1 0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3037.5718 3295.4463 3321.4432 Red. masses -- 1.1191 1.0882 1.1134 Frc consts -- 6.0836 6.9631 7.2373 IR Inten -- 79.9349 2.4095 1.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 5 1 0.00 0.00 0.00 0.52 0.47 0.00 0.52 0.48 0.00 6 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.52 0.47 0.00 0.51 -0.48 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 202.98861 210.49614 401.78448 X -0.00009 1.00000 0.00000 Y 1.00000 0.00009 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42669 0.41147 0.21557 Rotational constants (GHZ): 8.89085 8.57375 4.49181 1 imaginary frequencies ignored. Zero-point vibrational energy 179389.2 (Joules/Mol) 42.87505 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 741.00 1028.15 1044.07 1130.17 1277.07 (Kelvin) 1355.11 1457.52 1463.55 1622.48 1651.36 1723.69 1743.47 1884.79 2106.81 2254.31 2461.06 4315.85 4370.38 4741.41 4778.81 Zero-point correction= 0.068326 (Hartree/Particle) Thermal correction to Energy= 0.071934 Thermal correction to Enthalpy= 0.072878 Thermal correction to Gibbs Free Energy= 0.041907 Sum of electronic and zero-point Energies= -267.047780 Sum of electronic and thermal Energies= -267.044172 Sum of electronic and thermal Enthalpies= -267.043228 Sum of electronic and thermal Free Energies= -267.074199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.139 12.345 65.184 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.362 6.384 2.090 Vibration 1 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.529820D-19 -19.275872 -44.384335 Total V=0 0.141814D+13 12.151719 27.980366 Vib (Bot) 0.470200D-31 -31.327718 -72.134736 Vib (Bot) 1 0.314841D+00 -0.501908 -1.155686 Vib (V=0) 0.125856D+01 0.099873 0.229965 Vib (V=0) 1 0.109087D+01 0.037772 0.086974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.469030D+05 4.671201 10.755838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071826 0.000047707 0.000042818 2 8 0.000188283 -0.000155857 -0.000015199 3 6 -0.000664274 -0.000015069 0.000001244 4 6 0.000095010 -0.000046624 -0.000042020 5 1 0.000022754 -0.000051215 -0.000004118 6 1 0.000045314 0.000008945 0.000036996 7 1 0.000045667 -0.000004701 -0.000036932 8 1 0.000020410 0.000049111 0.000003997 9 8 0.000175010 0.000167703 0.000013212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664274 RMS 0.000148523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352221 RMS 0.000098318 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 --- -0.00138 0.01149 0.02178 0.03453 0.08379 Eigenvalues --- 0.09195 0.10343 0.10440 0.11436 0.12057 Eigenvalues --- 0.20473 0.26042 0.26527 0.29554 0.31587 Eigenvalues --- 0.34191 0.38153 0.38380 0.39210 0.42869 Eigenvalues --- 0.59224 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D8 D11 D7 D12 D9 1 -0.36927 0.36927 -0.36926 0.36923 -0.36916 D10 D1 D13 D2 D14 1 0.36915 0.23246 -0.23242 0.18197 -0.18195 Angle between quadratic step and forces= 39.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036453 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62214 0.00005 0.00000 -0.00009 -0.00009 2.62205 R2 2.51054 -0.00011 0.00000 -0.00012 -0.00012 2.51042 R3 2.03643 -0.00002 0.00000 -0.00005 -0.00005 2.03638 R4 2.70441 0.00013 0.00000 0.00050 0.00050 2.70491 R5 2.07755 0.00000 0.00000 -0.00006 -0.00006 2.07749 R6 2.07754 0.00000 0.00000 -0.00007 -0.00007 2.07747 R7 2.70449 0.00012 0.00000 0.00041 0.00041 2.70491 R8 2.03644 -0.00002 0.00000 -0.00006 -0.00006 2.03638 R9 2.62208 0.00006 0.00000 -0.00004 -0.00004 2.62205 A1 1.93376 -0.00005 0.00000 -0.00016 -0.00016 1.93360 A2 2.03880 0.00008 0.00000 0.00043 0.00043 2.03923 A3 2.31063 -0.00003 0.00000 -0.00027 -0.00027 2.31036 A4 1.83718 0.00023 0.00000 0.00073 0.00073 1.83792 A5 1.91446 0.00006 0.00000 -0.00004 -0.00004 1.91443 A6 1.91441 0.00008 0.00000 0.00002 0.00002 1.91443 A7 1.88287 -0.00035 0.00000 -0.00113 -0.00113 1.88175 A8 1.92289 0.00005 0.00000 0.00101 0.00101 1.92390 A9 1.91435 0.00008 0.00000 0.00008 0.00008 1.91443 A10 1.91442 0.00007 0.00000 0.00001 0.00001 1.91443 A11 2.31056 -0.00002 0.00000 -0.00020 -0.00020 2.31036 A12 1.93381 -0.00006 0.00000 -0.00021 -0.00021 1.93360 A13 2.03882 0.00008 0.00000 0.00041 0.00041 2.03923 A14 1.83716 0.00024 0.00000 0.00076 0.00076 1.83792 D1 -0.00028 0.00001 0.00000 0.00048 0.00048 0.00020 D2 -3.14140 0.00000 0.00000 -0.00004 -0.00004 -3.14144 D3 3.14146 0.00000 0.00000 0.00008 0.00008 3.14154 D4 0.00049 -0.00002 0.00000 -0.00049 -0.00049 0.00000 D5 -0.00071 0.00001 0.00000 0.00071 0.00071 0.00000 D6 3.14151 0.00000 0.00000 0.00014 0.00014 -3.14154 D7 2.08444 -0.00008 0.00000 -0.00089 -0.00089 2.08355 D8 -2.08452 0.00008 0.00000 0.00035 0.00035 -2.08418 D9 -0.00002 -0.00001 0.00000 -0.00029 -0.00029 -0.00031 D10 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D11 -2.08424 0.00008 0.00000 0.00069 0.00069 -2.08355 D12 2.08479 -0.00008 0.00000 -0.00061 -0.00061 2.08418 D13 -0.00047 0.00001 0.00000 0.00028 0.00028 -0.00020 D14 -3.14156 0.00000 0.00000 -0.00019 -0.00019 3.14144 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.291532D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3876 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3285 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0776 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4311 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4312 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0776 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3875 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.7961 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 116.8145 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 132.3894 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.2629 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 109.6907 -DE/DX = 0.0001 ! ! A6 A(2,3,7) 109.6875 -DE/DX = 0.0001 ! ! A7 A(2,3,9) 107.8808 -DE/DX = -0.0004 ! ! A8 A(6,3,7) 110.1737 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6842 -DE/DX = 0.0001 ! ! A10 A(7,3,9) 109.6879 -DE/DX = 0.0001 ! ! A11 A(1,4,8) 132.3853 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.7989 -DE/DX = -0.0001 ! ! A13 A(8,4,9) 116.8158 -DE/DX = 0.0001 ! ! A14 A(3,9,4) 105.2613 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) -0.016 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -179.9888 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 179.9925 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.0279 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) -0.0404 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -180.005 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 119.4294 -DE/DX = -0.0001 ! ! D8 D(1,2,3,7) -119.4344 -DE/DX = 0.0001 ! ! D9 D(1,2,3,9) -0.0011 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 0.0166 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -119.418 -DE/DX = 0.0001 ! ! D12 D(7,3,9,4) 119.4496 -DE/DX = -0.0001 ! ! D13 D(1,4,9,3) -0.0272 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) 180.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C3H4O2|HRC115|29 -Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-0.2705220941,0.1927661864,- 0.000054692|O,-1.5681389654,0.6842537274,0.0002393837|C,-2.4094797391, -0.473427595,-0.0000256902|C,-0.2693326101,-1.135751729,-0.0001182164| H,0.5247464504,0.9199824358,0.0002707651|H,-3.0385809772,-0.4743601832 ,0.9015804481|H,-3.0388135017,-0.4737047023,-0.9014633337|H,0.52729088 51,-1.8614870913,-0.0004234788|O,-1.5660146279,-1.6296165386,-0.000502 1858||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=3.513e-0 09|RMSF=1.485e-004|ZeroPoint=0.0683257|Thermal=0.0719341|Dipole=0.2267 092,0.0002139,0.0000697|DipoleDeriv=0.58243,-0.3765382,-0.0000211,-0.3 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 14:01:50 2018.