Entering Link 1 = C:\G09W\l1.exe PID= 5020. 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 16-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\1_3_DIOX_MIN_BY3LYM.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54795 0.43379 0. O 0.76457 -0.0612 -0.00019 C 1.64136 1.105 0.00001 C -0.54696 1.77931 -0.00007 H -1.28196 -0.34263 0.00004 H 2.21833 1.10433 0.93362 H 2.21884 1.10409 -0.93317 H -1.27932 2.55715 -0.00005 O 0.76663 2.27217 -0.00016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 estimate D2E/DX2 ! ! R2 R(1,4) 1.3455 estimate D2E/DX2 ! ! R3 R(1,5) 1.0685 estimate D2E/DX2 ! ! R4 R(2,3) 1.459 estimate D2E/DX2 ! ! R5 R(3,6) 1.0975 estimate D2E/DX2 ! ! R6 R(3,7) 1.0974 estimate D2E/DX2 ! ! R7 R(3,9) 1.4586 estimate D2E/DX2 ! ! R8 R(4,8) 1.0684 estimate D2E/DX2 ! ! R9 R(4,9) 1.403 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.6209 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.7293 estimate D2E/DX2 ! ! A3 A(4,1,5) 136.6497 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.2743 estimate D2E/DX2 ! ! A5 A(2,3,6) 108.3935 estimate D2E/DX2 ! ! A6 A(2,3,7) 108.3877 estimate D2E/DX2 ! ! A7 A(2,3,9) 106.213 estimate D2E/DX2 ! ! A8 A(6,3,7) 116.534 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4136 estimate D2E/DX2 ! ! A10 A(7,3,9) 108.4296 estimate D2E/DX2 ! ! A11 A(1,4,8) 136.6828 estimate D2E/DX2 ! ! A12 A(1,4,9) 110.6077 estimate D2E/DX2 ! ! A13 A(8,4,9) 112.7095 estimate D2E/DX2 ! ! A14 A(3,9,4) 106.2841 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0165 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -179.9904 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 179.9959 estimate D2E/DX2 ! ! D4 D(2,1,4,9) -0.0064 estimate D2E/DX2 ! ! D5 D(5,1,4,8) 0.0052 estimate D2E/DX2 ! ! D6 D(5,1,4,9) -179.9971 estimate D2E/DX2 ! ! D7 D(1,2,3,6) 116.2986 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -116.3538 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -0.0197 estimate D2E/DX2 ! ! D10 D(2,3,9,4) 0.0161 estimate D2E/DX2 ! ! D11 D(6,3,9,4) -116.2887 estimate D2E/DX2 ! ! D12 D(7,3,9,4) 116.322 estimate D2E/DX2 ! ! D13 D(1,4,9,3) -0.0065 estimate D2E/DX2 ! ! D14 D(8,4,9,3) 179.9918 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 -0.547945 0.433790 0.000000 2 8 0 0.764575 -0.061197 -0.000185 3 6 0 1.641365 1.105002 0.000014 4 6 0 -0.546961 1.779315 -0.000072 5 1 0 -1.281964 -0.342626 0.000041 6 1 0 2.218328 1.104326 0.933616 7 1 0 2.218836 1.104094 -0.933167 8 1 0 -1.279322 2.557149 -0.000048 9 8 0 0.766629 2.272166 -0.000164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402755 0.000000 3 C 2.289892 1.459034 0.000000 4 C 1.345525 2.260002 2.289862 0.000000 5 H 1.068459 2.065799 3.262128 2.245632 0.000000 6 H 2.995584 2.084185 1.097497 2.995698 3.900933 7 H 2.995861 2.084043 1.097406 2.996034 3.901215 8 H 2.245788 3.321634 3.261770 1.068353 2.899776 9 O 2.260029 2.333364 1.458573 1.403004 3.321727 6 7 8 9 6 H 0.000000 7 H 1.866783 0.000000 8 H 3.900766 3.901178 0.000000 9 O 2.084041 2.084177 2.065703 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 -1.005951 -0.671984 0.000071 2 8 0 0.306570 -1.166968 -0.000114 3 6 0 1.183358 -0.000768 0.000085 4 6 0 -1.004969 0.673541 -0.000001 5 1 0 -1.739968 -1.448401 0.000112 6 1 0 1.760321 -0.001443 0.933687 7 1 0 1.760829 -0.001675 -0.933096 8 1 0 -1.737332 1.451374 0.000023 9 8 0 0.308620 1.166395 -0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6849090 8.3673655 4.3916538 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.900971380432 -1.269865443431 0.000134170555 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 -1.900971380432 -1.269865443431 0.000134170555 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 -1.900971380432 -1.269865443431 0.000134170555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.900971380432 -1.269865443431 0.000134170555 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.579333659858 -2.205250814661 -0.000215428779 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 0.579333659858 -2.205250814661 -0.000215428779 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 0.579333659858 -2.205250814661 -0.000215428779 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.579333659858 -2.205250814661 -0.000215428779 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.236222639254 -0.001451083393 0.000160626721 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 2.236222639254 -0.001451083393 0.000160626721 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 2.236222639254 -0.001451083393 0.000160626721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.236222639254 -0.001451083393 0.000160626721 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.899116501135 1.272808314888 -0.000001889726 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 -1.899116501135 1.272808314888 -0.000001889726 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 -1.899116501135 1.272808314888 -0.000001889726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.899116501135 1.272808314888 -0.000001889726 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.288063605927 -2.737081564159 0.000211649327 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 -3.288063605927 -2.737081564159 0.000211649327 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.326524700377 -0.002726560962 1.764412723836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.326524700377 -0.002726560962 1.764412723836 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.327484682047 -0.003164975684 -1.763295895691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.327484682047 -0.003164975684 -1.763295895691 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.283080887236 2.742699041875 0.000043463701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.283080887236 2.742699041875 0.000043463701 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.583207160720 2.204166230979 -0.000175744530 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.583207160720 2.204166230979 -0.000175744530 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.583207160720 2.204166230979 -0.000175744530 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.583207160720 2.204166230979 -0.000175744530 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3502427366 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.106623255 A.U. after 13 cycles NFock= 13 Conv=0.39D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17360 -19.17359 -10.29571 -10.23690 -10.23610 Alpha occ. eigenvalues -- -1.09070 -1.00138 -0.76507 -0.64611 -0.61210 Alpha occ. eigenvalues -- -0.53385 -0.50160 -0.44684 -0.43639 -0.38896 Alpha occ. eigenvalues -- -0.35568 -0.34933 -0.34076 -0.19196 Alpha virt. eigenvalues -- 0.03770 0.10289 0.11412 0.12123 0.14657 Alpha virt. eigenvalues -- 0.15794 0.16654 0.17925 0.32459 0.38304 Alpha virt. eigenvalues -- 0.48025 0.51544 0.52300 0.53606 0.58371 Alpha virt. eigenvalues -- 0.59645 0.62279 0.68290 0.73437 0.81362 Alpha virt. eigenvalues -- 0.82013 0.83613 0.87416 0.89746 0.96951 Alpha virt. eigenvalues -- 0.98999 1.02680 1.05116 1.06933 1.14509 Alpha virt. eigenvalues -- 1.20201 1.36130 1.39303 1.41132 1.45099 Alpha virt. eigenvalues -- 1.53340 1.57861 1.67366 1.71418 1.86913 Alpha virt. eigenvalues -- 1.90649 1.90899 1.93903 1.99421 2.03636 Alpha virt. eigenvalues -- 2.17794 2.17848 2.18703 2.21490 2.34544 Alpha virt. eigenvalues -- 2.38395 2.52192 2.52895 2.67728 2.70591 Alpha virt. eigenvalues -- 2.73193 2.82452 2.87581 3.08712 3.91601 Alpha virt. eigenvalues -- 3.97628 4.13499 4.29655 4.34971 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17360 -19.17359 -10.29571 -10.23690 -10.23610 1 1 C 1S -0.00001 0.00000 -0.00011 0.71305 -0.69076 2 2S -0.00004 0.00025 -0.00035 0.03467 -0.03428 3 2PX -0.00018 0.00030 0.00001 0.00072 -0.00072 4 2PY 0.00002 -0.00016 -0.00016 -0.00044 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00102 -0.00184 0.00043 -0.00486 0.01154 7 3PX 0.00116 -0.00103 0.00102 -0.00015 0.00023 8 3PY 0.00009 0.00054 0.00080 0.00019 0.00298 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00011 0.00013 0.00014 -0.00663 0.00608 11 4YY -0.00014 0.00004 -0.00002 -0.00668 0.00606 12 4ZZ -0.00004 0.00001 -0.00014 -0.00705 0.00664 13 4XY 0.00000 -0.00013 0.00002 0.00001 -0.00006 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 -0.33172 0.93568 -0.00008 0.00004 0.00006 17 2S -0.00857 0.02433 -0.00008 0.00040 -0.00004 18 2PX 0.00011 -0.00025 -0.00009 0.00004 -0.00001 19 2PY -0.00031 0.00082 0.00001 0.00007 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00441 0.01192 0.00171 -0.00155 -0.00092 22 3PX 0.00017 -0.00022 0.00059 0.00023 -0.00069 23 3PY -0.00005 0.00039 -0.00023 -0.00092 0.00004 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00272 -0.00770 -0.00028 -0.00022 0.00054 26 4YY 0.00270 -0.00774 -0.00054 0.00013 0.00016 27 4ZZ 0.00273 -0.00761 0.00003 0.00040 -0.00015 28 4XY 0.00002 -0.00001 -0.00025 0.00011 -0.00027 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 0.99306 0.00001 0.00000 32 2S 0.00012 0.00025 0.04847 -0.00051 -0.00001 33 2PX -0.00011 -0.00024 -0.00091 -0.00014 0.00000 34 2PY 0.00036 -0.00017 0.00000 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00119 -0.00249 -0.01381 0.00257 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0.00000 0.73385 75 3PX 0.13980 0.00000 0.00000 0.00000 0.14814 76 3PY 0.00000 0.21232 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29965 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00146 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01135 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00795 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27416 77 3PZ 0.00000 0.43487 78 4XX 0.00000 0.00000 0.00093 79 4YY 0.00000 0.00000 -0.00010 0.00287 80 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00055 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00053 83 4YZ 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70980 3 2PX 0.61250 4 2PY 0.76871 5 2PZ 0.64377 6 3S 0.45717 7 3PX 0.11470 8 3PY 0.15778 9 3PZ 0.44773 10 4XX 0.01080 11 4YY 0.01112 12 4ZZ -0.02645 13 4XY 0.02000 14 4XZ 0.00854 15 4YZ 0.00868 16 2 O 1S 1.99242 17 2S 0.90340 18 2PX 0.80764 19 2PY 0.95086 20 2PZ 1.13703 21 3S 1.00794 22 3PX 0.40729 23 3PY 0.56905 24 3PZ 0.70011 25 4XX 0.01065 26 4YY -0.00020 27 4ZZ -0.01525 28 4XY 0.01067 29 4XZ 0.00434 30 4YZ 0.00338 31 3 C 1S 1.99198 32 2S 0.71447 33 2PX 0.64992 34 2PY 0.51481 35 2PZ 0.79118 36 3S 0.47690 37 3PX 0.17829 38 3PY 0.10651 39 3PZ 0.30074 40 4XX 0.00113 41 4YY 0.00066 42 4ZZ 0.01123 43 4XY 0.02357 44 4XZ 0.02148 45 4YZ 0.00914 46 4 C 1S 1.99165 47 2S 0.70982 48 2PX 0.61205 49 2PY 0.76895 50 2PZ 0.64391 51 3S 0.45725 52 3PX 0.11463 53 3PY 0.15781 54 3PZ 0.44788 55 4XX 0.01076 56 4YY 0.01118 57 4ZZ -0.02645 58 4XY 0.01997 59 4XZ 0.00855 60 4YZ 0.00866 61 5 H 1S 0.53009 62 2S 0.30454 63 6 H 1S 0.53835 64 2S 0.30521 65 7 H 1S 0.53837 66 2S 0.30514 67 8 H 1S 0.53012 68 2S 0.30451 69 9 O 1S 1.99242 70 2S 0.90338 71 2PX 0.80780 72 2PY 0.95073 73 2PZ 1.13709 74 3S 1.00785 75 3PX 0.40749 76 3PY 0.56880 77 3PZ 0.70010 78 4XX 0.01066 79 4YY -0.00017 80 4ZZ -0.01525 81 4XY 0.01065 82 4XZ 0.00434 83 4YZ 0.00337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821742 0.246130 -0.055745 0.621769 0.373794 0.005026 2 O 0.246130 8.188114 0.253227 -0.041517 -0.037290 -0.041528 3 C -0.055745 0.253227 4.663873 -0.055755 0.006293 0.360183 4 C 0.621769 -0.041517 -0.055755 4.821947 -0.039751 0.005031 5 H 0.373794 -0.037290 0.006293 -0.039751 0.528728 -0.000176 6 H 0.005026 -0.041528 0.360183 0.005031 -0.000176 0.617756 7 H 0.005025 -0.041516 0.360201 0.005022 -0.000176 -0.061003 8 H -0.039740 0.002623 0.006294 0.373799 0.000582 -0.000176 9 O -0.041499 -0.038929 0.253417 0.246086 0.002621 -0.041559 7 8 9 1 C 0.005025 -0.039740 -0.041499 2 O -0.041516 0.002623 -0.038929 3 C 0.360201 0.006294 0.253417 4 C 0.005022 0.373799 0.246086 5 H -0.000176 0.000582 0.002621 6 H -0.061003 -0.000176 -0.041559 7 H 0.617643 -0.000177 -0.041511 8 H -0.000177 0.528717 -0.037294 9 O -0.041511 -0.037294 8.187919 Mulliken charges: 1 1 C 0.063498 2 O -0.489313 3 C 0.208011 4 C 0.063370 5 H 0.165376 6 H 0.156447 7 H 0.156491 8 H 0.165372 9 O -0.489252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228874 2 O -0.489313 3 C 0.520949 4 C 0.228742 9 O -0.489252 Electronic spatial extent (au): = 302.8005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4465 Y= 0.0005 Z= 0.0003 Tot= 0.4465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0983 YY= -30.8914 ZZ= -29.3170 XY= -0.0061 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6706 YY= -3.1225 ZZ= -1.5481 XY= -0.0061 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4892 YYY= 0.0187 ZZZ= -0.0008 XYY= -6.8247 XXY= -0.0143 XXZ= -0.0013 XZZ= 3.9340 YZZ= -0.0038 YYZ= 0.0004 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3900 YYYY= -158.7314 ZZZZ= -33.6615 XXXY= 0.0196 XXXZ= -0.0052 YYYX= -0.0194 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0004 XXYY= -47.7145 XXZZ= -36.4911 YYZZ= -32.9707 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= 0.0010 N-N= 1.753502427366D+02 E-N=-9.757037462076D+02 KE= 2.646218596113D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173598 29.027882 2 O -19.173593 29.027838 3 O -10.295714 15.889689 4 O -10.236899 15.875323 5 O -10.236097 15.888008 6 O -1.090698 2.291549 7 O -1.001385 2.777679 8 O -0.765071 1.739469 9 O -0.646109 1.928494 10 O -0.612098 1.724731 11 O -0.533850 1.301929 12 O -0.501595 1.205549 13 O -0.446844 1.660364 14 O -0.436392 1.807475 15 O -0.388960 2.025286 16 O -0.355682 1.398463 17 O -0.349325 2.521809 18 O -0.340758 2.228442 19 O -0.191962 1.990951 20 V 0.037703 1.664319 21 V 0.102891 1.948929 22 V 0.114117 1.027661 23 V 0.121229 1.630059 24 V 0.146573 1.776754 25 V 0.157936 1.346861 26 V 0.166538 1.065231 27 V 0.179250 2.417671 28 V 0.324594 1.871845 29 V 0.383036 2.389693 30 V 0.480248 1.825014 31 V 0.515443 2.418953 32 V 0.522997 1.950925 33 V 0.536057 2.561709 34 V 0.583714 1.890893 35 V 0.596446 2.522784 36 V 0.622787 2.149578 37 V 0.682905 2.093710 38 V 0.734367 2.126121 39 V 0.813621 2.615888 40 V 0.820126 2.623039 41 V 0.836131 2.755094 42 V 0.874157 2.484811 43 V 0.897463 2.613190 44 V 0.969507 3.534455 45 V 0.989990 2.258237 46 V 1.026797 2.787820 47 V 1.051159 2.596541 48 V 1.069327 3.151756 49 V 1.145086 2.831143 50 V 1.202015 2.594634 51 V 1.361305 3.180968 52 V 1.393033 2.542822 53 V 1.411319 2.499995 54 V 1.450990 2.692088 55 V 1.533398 2.854785 56 V 1.578612 2.692704 57 V 1.673655 2.902054 58 V 1.714176 2.723355 59 V 1.869127 3.334917 60 V 1.906486 3.538544 61 V 1.908990 3.934497 62 V 1.939034 3.435022 63 V 1.994209 3.355099 64 V 2.036365 3.787991 65 V 2.177937 3.729127 66 V 2.178481 3.845200 67 V 2.187033 3.416074 68 V 2.214904 3.410319 69 V 2.345442 3.592761 70 V 2.383954 3.668208 71 V 2.521923 3.762676 72 V 2.528952 4.279406 73 V 2.677277 4.351395 74 V 2.705913 4.250230 75 V 2.731927 4.859879 76 V 2.824516 4.584477 77 V 2.875808 4.580764 78 V 3.087124 4.786337 79 V 3.916010 10.586759 80 V 3.976282 10.873007 81 V 4.134993 10.245865 82 V 4.296553 10.180306 83 V 4.349709 9.998560 Total kinetic energy from orbitals= 2.646218596113D+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 0.019575624 0.017697905 -0.000007737 2 8 0.002267299 0.012663314 0.000007070 3 6 -0.034890843 -0.000104375 0.000053596 4 6 0.019707581 -0.017732792 0.000005949 5 1 -0.009893420 -0.000434744 0.000000703 6 1 0.005518878 0.000004190 -0.005675788 7 1 0.005533005 0.000027488 0.005633093 8 1 -0.009967124 0.000485923 0.000000970 9 8 0.002149000 -0.012606910 -0.000017857 ------------------------------------------------------------------- Cartesian Forces: Max 0.034890843 RMS 0.011002301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020444451 RMS 0.006515204 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 --- 0.01061 0.02021 0.02411 0.02642 0.07756 Eigenvalues --- 0.10079 0.11299 0.11672 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33960 0.33971 0.35153 Eigenvalues --- 0.36236 0.37425 0.37439 0.42877 0.44650 Eigenvalues --- 0.53523 RFO step: Lambda=-5.42206414D-03 EMin= 1.06094413D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02517086 RMS(Int)= 0.00068252 Iteration 2 RMS(Cart)= 0.00064298 RMS(Int)= 0.00023485 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65082 -0.01018 0.00000 -0.02235 -0.02241 2.62841 R2 2.54267 -0.02044 0.00000 -0.03634 -0.03652 2.50616 R3 2.01910 0.00711 0.00000 0.01873 0.01873 2.03783 R4 2.75718 -0.01476 0.00000 -0.03902 -0.03887 2.71830 R5 2.07397 -0.00193 0.00000 -0.00558 -0.00558 2.06838 R6 2.07380 -0.00188 0.00000 -0.00544 -0.00544 2.06835 R7 2.75630 -0.01466 0.00000 -0.03870 -0.03856 2.71775 R8 2.01889 0.00719 0.00000 0.01892 0.01892 2.03782 R9 2.65129 -0.01024 0.00000 -0.02251 -0.02257 2.62872 A1 1.93070 0.00234 0.00000 0.00728 0.00715 1.93785 A2 1.96750 0.00579 0.00000 0.03841 0.03848 2.00597 A3 2.38499 -0.00813 0.00000 -0.04569 -0.04563 2.33936 A4 1.85484 -0.00461 0.00000 -0.02121 -0.02097 1.83387 A5 1.89182 0.00105 0.00000 0.01419 0.01362 1.90544 A6 1.89172 0.00106 0.00000 0.01423 0.01367 1.90539 A7 1.85377 0.00454 0.00000 0.02788 0.02766 1.88142 A8 2.03390 -0.00760 0.00000 -0.07521 -0.07518 1.95872 A9 1.89217 0.00104 0.00000 0.01403 0.01346 1.90564 A10 1.89245 0.00101 0.00000 0.01377 0.01320 1.90565 A11 2.38556 -0.00816 0.00000 -0.04589 -0.04583 2.33974 A12 1.93047 0.00234 0.00000 0.00728 0.00715 1.93762 A13 1.96715 0.00582 0.00000 0.03861 0.03867 2.00583 A14 1.85501 -0.00461 0.00000 -0.02123 -0.02099 1.83402 D1 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00026 D2 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14141 D3 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D4 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D5 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D6 -3.14154 0.00000 0.00000 0.00003 0.00004 -3.14151 D7 2.02979 0.00405 0.00000 0.03754 0.03788 2.06768 D8 -2.03076 -0.00403 0.00000 -0.03736 -0.03770 -2.06846 D9 -0.00034 0.00000 0.00000 -0.00005 -0.00005 -0.00040 D10 0.00028 0.00001 0.00000 0.00010 0.00010 0.00039 D11 -2.02962 -0.00406 0.00000 -0.03761 -0.03794 -2.06756 D12 2.03020 0.00407 0.00000 0.03774 0.03808 2.06828 D13 -0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00023 D14 3.14145 0.00000 0.00000 -0.00006 -0.00006 3.14139 Item Value Threshold Converged? Maximum Force 0.020444 0.000450 NO RMS Force 0.006515 0.000300 NO Maximum Displacement 0.070116 0.001800 NO RMS Displacement 0.025523 0.001200 NO Predicted change in Energy=-2.792898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528407 0.443464 -0.000007 2 8 0 0.769457 -0.056678 -0.000152 3 6 0 1.617955 1.104885 0.000052 4 6 0 -0.527392 1.769666 -0.000068 5 1 0 -1.304233 -0.305522 0.000043 6 1 0 2.227978 1.104301 0.908838 7 1 0 2.228455 1.104195 -0.908395 8 1 0 -1.301780 2.520129 -0.000045 9 8 0 0.771504 2.267578 -0.000231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390896 0.000000 3 C 2.245962 1.438463 0.000000 4 C 1.326202 2.239944 2.245985 0.000000 5 H 1.078373 2.088568 3.244755 2.215827 0.000000 6 H 2.976636 2.073986 1.094542 2.976724 3.910246 7 H 2.976915 2.073935 1.094526 2.977012 3.910557 8 H 2.215997 3.306048 3.244653 1.078365 2.825652 9 O 2.239902 2.324257 1.438170 1.391060 3.305984 6 7 8 9 6 H 0.000000 7 H 1.817233 0.000000 8 H 3.910222 3.910567 0.000000 9 O 2.073870 2.073868 2.088610 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 -0.989952 -0.662768 0.000065 2 8 0 0.308157 -1.162274 -0.000079 3 6 0 1.156086 -0.000296 0.000124 4 6 0 -0.989587 0.663434 0.000004 5 1 0 -1.765411 -1.412135 0.000116 6 1 0 1.766109 -0.000581 0.908911 7 1 0 1.766586 -0.000686 -0.908322 8 1 0 -1.764343 1.413517 0.000028 9 8 0 0.309065 1.161982 -0.000158 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931651 8.5017708 4.4746143 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0004706245 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\1_3_DIOX_MIN_BY3LYM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000002 -0.000234 Ang= 0.03 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=7023057. 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) = -267.109879559 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.002424081 -0.006092499 -0.000001576 2 8 0.000745904 0.005573608 0.000002960 3 6 -0.008792467 -0.000074623 -0.000005099 4 6 0.002539350 0.006107390 0.000001606 5 1 -0.002021788 0.002184716 0.000000884 6 1 0.003247414 -0.000001269 0.000234901 7 1 0.003251629 0.000002866 -0.000232853 8 1 -0.002036669 -0.002194995 -0.000000013 9 8 0.000642545 -0.005505196 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.008792467 RMS 0.003135535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003632485 RMS 0.001559108 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= -3.26D-03 DEPred=-2.79D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9426D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08605 0.11607 0.11961 0.14028 0.16000 Eigenvalues --- 0.22521 0.24560 0.33150 0.33966 0.34718 Eigenvalues --- 0.36256 0.37432 0.37993 0.42857 0.44605 Eigenvalues --- 0.56961 RFO step: Lambda=-3.92736324D-04 EMin= 1.05588253D-02 Quartic linear search produced a step of 0.22519. Iteration 1 RMS(Cart)= 0.01307195 RMS(Int)= 0.00016210 Iteration 2 RMS(Cart)= 0.00014522 RMS(Int)= 0.00006724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62841 -0.00137 -0.00505 0.00020 -0.00486 2.62355 R2 2.50616 0.00120 -0.00822 0.00915 0.00087 2.50703 R3 2.03783 -0.00006 0.00422 -0.00324 0.00098 2.03881 R4 2.71830 -0.00300 -0.00875 -0.00450 -0.01321 2.70509 R5 2.06838 0.00200 -0.00126 0.00813 0.00687 2.07526 R6 2.06835 0.00201 -0.00123 0.00811 0.00689 2.07524 R7 2.71775 -0.00292 -0.00868 -0.00425 -0.01289 2.70485 R8 2.03782 -0.00006 0.00426 -0.00327 0.00099 2.03880 R9 2.62872 -0.00142 -0.00508 0.00009 -0.00501 2.62371 A1 1.93785 -0.00119 0.00161 -0.00570 -0.00412 1.93373 A2 2.00597 0.00363 0.00866 0.01877 0.02745 2.03343 A3 2.33936 -0.00244 -0.01028 -0.01307 -0.02333 2.31603 A4 1.83387 0.00143 -0.00472 0.00922 0.00457 1.83844 A5 1.90544 0.00078 0.00307 0.00586 0.00877 1.91421 A6 1.90539 0.00079 0.00308 0.00593 0.00885 1.91424 A7 1.88142 -0.00050 0.00623 -0.00708 -0.00092 1.88050 A8 1.95872 -0.00255 -0.01693 -0.01620 -0.03311 1.92561 A9 1.90564 0.00078 0.00303 0.00585 0.00872 1.91436 A10 1.90565 0.00077 0.00297 0.00590 0.00871 1.91436 A11 2.33974 -0.00247 -0.01032 -0.01324 -0.02354 2.31620 A12 1.93762 -0.00116 0.00161 -0.00557 -0.00400 1.93362 A13 2.00583 0.00363 0.00871 0.01881 0.02754 2.03336 A14 1.83402 0.00142 -0.00473 0.00913 0.00448 1.83849 D1 0.00026 0.00000 -0.00001 0.00002 0.00001 0.00028 D2 -3.14141 0.00000 0.00000 0.00003 0.00003 -3.14139 D3 3.14154 0.00000 0.00000 -0.00001 0.00000 3.14153 D4 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 D5 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D6 -3.14151 0.00000 0.00001 -0.00001 -0.00001 -3.14151 D7 2.06768 0.00108 0.00853 0.00617 0.01481 2.08249 D8 -2.06846 -0.00108 -0.00849 -0.00632 -0.01492 -2.08338 D9 -0.00040 0.00000 -0.00001 -0.00003 -0.00004 -0.00044 D10 0.00039 0.00000 0.00002 0.00002 0.00005 0.00043 D11 -2.06756 -0.00108 -0.00854 -0.00618 -0.01483 -2.08239 D12 2.06828 0.00108 0.00857 0.00634 0.01501 2.08329 D13 -0.00023 0.00000 -0.00003 -0.00001 -0.00004 -0.00027 D14 3.14139 0.00000 -0.00001 -0.00001 -0.00002 3.14137 Item Value Threshold Converged? Maximum Force 0.003632 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.033621 0.001800 NO RMS Displacement 0.013084 0.001200 NO Predicted change in Energy=-3.262551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526864 0.443257 -0.000006 2 8 0 0.770626 -0.050671 -0.000175 3 6 0 1.615565 1.104833 0.000033 4 6 0 -0.525791 1.769921 -0.000065 5 1 0 -1.320365 -0.287746 0.000075 6 1 0 2.242578 1.104253 0.901616 7 1 0 2.243147 1.104193 -0.901144 8 1 0 -1.317981 2.502337 -0.000028 9 8 0 0.772626 2.261642 -0.000270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388325 0.000000 3 C 2.242250 1.431472 0.000000 4 C 1.326665 2.235006 2.242264 0.000000 5 H 1.078892 2.104388 3.249455 2.205752 0.000000 6 H 2.986578 2.076950 1.098179 2.986639 3.930013 7 H 2.986946 2.076963 1.098171 2.986998 3.930433 8 H 2.205828 3.298504 3.249417 1.078887 2.790084 9 O 2.234995 2.312314 1.431347 1.388408 3.298483 6 7 8 9 6 H 0.000000 7 H 1.802760 0.000000 8 H 3.930036 3.930451 0.000000 9 O 2.076946 2.076943 2.104418 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 -0.988773 -0.663223 0.000080 2 8 0 0.309077 -1.156206 -0.000089 3 6 0 1.153174 -0.000087 0.000119 4 6 0 -0.988665 0.663442 0.000021 5 1 0 -1.781741 -1.394803 0.000161 6 1 0 1.780188 -0.000210 0.901702 7 1 0 1.780756 -0.000270 -0.901058 8 1 0 -1.781388 1.395281 0.000058 9 8 0 0.309394 1.156108 -0.000184 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813412 8.5829914 4.4918773 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3273348157 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\1_3_DIOX_MIN_BY3LYM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000004 -0.000117 Ang= 0.01 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=7023057. 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) = -267.110211017 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000297660 -0.002666170 -0.000000043 2 8 -0.000041325 0.000049788 -0.000003076 3 6 -0.001510410 -0.000039299 0.000000380 4 6 0.000353445 0.002676487 0.000001543 5 1 0.000234084 0.000447578 0.000000293 6 1 0.000263072 0.000005219 0.000493970 7 1 0.000259802 0.000003672 -0.000490579 8 1 0.000228426 -0.000453584 -0.000000279 9 8 -0.000084754 -0.000023690 -0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676487 RMS 0.000814563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996225 RMS 0.000435913 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= -3.31D-04 DEPred=-3.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 8.3125D-01 2.2172D-01 Trust test= 1.02D+00 RLast= 7.39D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02356 0.02607 0.07285 Eigenvalues --- 0.08698 0.11652 0.12009 0.13542 0.16000 Eigenvalues --- 0.22526 0.25243 0.32189 0.33966 0.34733 Eigenvalues --- 0.36246 0.37432 0.38079 0.42837 0.44233 Eigenvalues --- 0.58456 RFO step: Lambda=-1.68463886D-05 EMin= 1.05495289D-02 Quartic linear search produced a step of 0.04783. Iteration 1 RMS(Cart)= 0.00113718 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62355 -0.00059 -0.00023 -0.00130 -0.00154 2.62202 R2 2.50703 0.00200 0.00004 0.00362 0.00367 2.51070 R3 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R4 2.70509 -0.00016 -0.00063 -0.00064 -0.00128 2.70381 R5 2.07526 0.00056 0.00033 0.00149 0.00182 2.07708 R6 2.07524 0.00055 0.00033 0.00147 0.00180 2.07705 R7 2.70485 -0.00012 -0.00062 -0.00055 -0.00117 2.70368 R8 2.03880 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R9 2.62371 -0.00061 -0.00024 -0.00137 -0.00161 2.62210 A1 1.93373 -0.00011 -0.00020 0.00026 0.00006 1.93378 A2 2.03343 0.00023 0.00131 0.00066 0.00197 2.03540 A3 2.31603 -0.00012 -0.00112 -0.00092 -0.00203 2.31400 A4 1.83844 -0.00030 0.00022 -0.00184 -0.00162 1.83682 A5 1.91421 -0.00021 0.00042 -0.00084 -0.00042 1.91379 A6 1.91424 -0.00022 0.00042 -0.00088 -0.00046 1.91378 A7 1.88050 0.00081 -0.00004 0.00314 0.00309 1.88359 A8 1.92561 0.00008 -0.00158 0.00049 -0.00109 1.92452 A9 1.91436 -0.00022 0.00042 -0.00092 -0.00051 1.91385 A10 1.91436 -0.00022 0.00042 -0.00094 -0.00052 1.91384 A11 2.31620 -0.00013 -0.00113 -0.00098 -0.00211 2.31409 A12 1.93362 -0.00010 -0.00019 0.00030 0.00011 1.93373 A13 2.03336 0.00023 0.00132 0.00068 0.00200 2.03536 A14 1.83849 -0.00030 0.00021 -0.00186 -0.00164 1.83685 D1 0.00028 0.00000 0.00000 0.00003 0.00003 0.00031 D2 -3.14139 0.00000 0.00000 0.00003 0.00003 -3.14135 D3 3.14153 0.00000 0.00000 -0.00001 -0.00002 3.14152 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D7 2.08249 0.00009 0.00071 0.00020 0.00091 2.08339 D8 -2.08338 -0.00009 -0.00071 -0.00029 -0.00100 -2.08438 D9 -0.00044 0.00000 0.00000 -0.00006 -0.00006 -0.00050 D10 0.00043 0.00000 0.00000 0.00007 0.00007 0.00050 D11 -2.08239 -0.00009 -0.00071 -0.00025 -0.00096 -2.08335 D12 2.08329 0.00009 0.00072 0.00033 0.00105 2.08434 D13 -0.00027 0.00000 0.00000 -0.00005 -0.00005 -0.00032 D14 3.14137 0.00000 0.00000 -0.00003 -0.00003 3.14134 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003412 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-9.124889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525698 0.442292 -0.000007 2 8 0 0.770993 -0.051450 -0.000208 3 6 0 1.613759 1.104805 0.000033 4 6 0 -0.524593 1.770896 -0.000058 5 1 0 -1.320246 -0.286663 0.000088 6 1 0 2.241798 1.104272 0.902075 7 1 0 2.242395 1.104199 -0.901573 8 1 0 -1.317857 2.501242 -0.000011 9 8 0 0.772988 2.262426 -0.000304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387512 0.000000 3 C 2.239688 1.430797 0.000000 4 C 1.328604 2.235954 2.239694 0.000000 5 H 1.078277 2.104425 3.247240 2.206040 0.000000 6 H 2.985131 2.076795 1.099141 2.985155 3.928923 7 H 2.985512 2.076778 1.099126 2.985538 3.929364 8 H 2.206080 3.298413 3.247216 1.078273 2.787906 9 O 2.235950 2.313877 1.430728 1.387558 3.298406 6 7 8 9 6 H 0.000000 7 H 1.803648 0.000000 8 H 3.928922 3.929369 0.000000 9 O 2.076779 2.076760 2.104440 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 -0.987788 -0.664223 0.000091 2 8 0 0.309281 -1.156972 -0.000111 3 6 0 1.151161 -0.000072 0.000131 4 6 0 -0.987701 0.664381 0.000039 5 1 0 -1.781777 -1.393787 0.000185 6 1 0 1.779200 -0.000123 0.902172 7 1 0 1.779797 -0.000195 -0.901476 8 1 0 -1.781525 1.394119 0.000087 9 8 0 0.309503 1.156905 -0.000206 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975320 8.5707364 4.4927790 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464560709 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\1_3_DIOX_MIN_BY3LYM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110218587 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 -0.000113449 -0.000014305 0.000000860 2 8 -0.000165470 0.000169951 -0.000001508 3 6 0.000693569 -0.000021357 -0.000001908 4 6 -0.000085138 0.000020780 0.000000715 5 1 -0.000017048 0.000046830 0.000000368 6 1 -0.000050194 0.000001420 0.000033165 7 1 -0.000049209 0.000001293 -0.000030844 8 1 -0.000020578 -0.000049137 -0.000000117 9 8 -0.000192482 -0.000155475 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693569 RMS 0.000153002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367495 RMS 0.000102602 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= -7.57D-06 DEPred=-9.12D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-03 DXNew= 8.3125D-01 2.4734D-02 Trust test= 8.30D-01 RLast= 8.24D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01054 0.02035 0.02355 0.02606 0.07264 Eigenvalues --- 0.09031 0.11675 0.12032 0.12654 0.16000 Eigenvalues --- 0.22526 0.28194 0.33676 0.33966 0.35195 Eigenvalues --- 0.36251 0.37432 0.37632 0.42833 0.45236 Eigenvalues --- 0.57573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.88856792D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85537 0.14463 Iteration 1 RMS(Cart)= 0.00036380 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62202 0.00008 0.00022 -0.00015 0.00007 2.62209 R2 2.51070 -0.00014 -0.00053 0.00036 -0.00017 2.51053 R3 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R4 2.70381 0.00012 0.00018 0.00013 0.00031 2.70413 R5 2.07708 0.00000 -0.00026 0.00027 0.00001 2.07708 R6 2.07705 0.00000 -0.00026 0.00027 0.00000 2.07705 R7 2.70368 0.00014 0.00017 0.00019 0.00036 2.70405 R8 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R9 2.62210 0.00006 0.00023 -0.00019 0.00004 2.62215 A1 1.93378 -0.00006 -0.00001 -0.00024 -0.00025 1.93354 A2 2.03540 0.00008 -0.00029 0.00062 0.00033 2.03573 A3 2.31400 -0.00002 0.00029 -0.00038 -0.00008 2.31392 A4 1.83682 0.00024 0.00023 0.00059 0.00082 1.83764 A5 1.91379 0.00008 0.00006 0.00002 0.00008 1.91387 A6 1.91378 0.00008 0.00007 0.00002 0.00009 1.91387 A7 1.88359 -0.00037 -0.00045 -0.00071 -0.00115 1.88244 A8 1.92452 0.00005 0.00016 0.00066 0.00081 1.92534 A9 1.91385 0.00008 0.00007 -0.00001 0.00006 1.91391 A10 1.91384 0.00008 0.00008 -0.00001 0.00007 1.91391 A11 2.31409 -0.00002 0.00031 -0.00042 -0.00012 2.31397 A12 1.93373 -0.00006 -0.00002 -0.00021 -0.00023 1.93350 A13 2.03536 0.00008 -0.00029 0.00063 0.00034 2.03571 A14 1.83685 0.00024 0.00024 0.00057 0.00081 1.83766 D1 0.00031 0.00000 0.00000 0.00005 0.00004 0.00035 D2 -3.14135 0.00000 0.00000 0.00004 0.00003 -3.14132 D3 3.14152 0.00000 0.00000 -0.00002 -0.00001 3.14150 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D6 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D7 2.08339 -0.00008 -0.00013 -0.00049 -0.00062 2.08277 D8 -2.08438 0.00008 0.00014 0.00035 0.00049 -2.08388 D9 -0.00050 0.00000 0.00001 -0.00006 -0.00006 -0.00055 D10 0.00050 0.00000 -0.00001 0.00006 0.00005 0.00055 D11 -2.08335 0.00008 0.00014 0.00046 0.00060 -2.08275 D12 2.08434 -0.00008 -0.00015 -0.00033 -0.00049 2.08386 D13 -0.00032 0.00000 0.00001 -0.00003 -0.00003 -0.00035 D14 3.14134 0.00000 0.00000 -0.00003 -0.00002 3.14132 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.350869D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4308 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4307 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0783 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3876 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.7977 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 116.6199 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 132.5824 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.242 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 109.652 -DE/DX = 0.0001 ! ! A6 A(2,3,7) 109.6517 -DE/DX = 0.0001 ! ! A7 A(2,3,9) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,3,7) 110.267 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6555 -DE/DX = 0.0001 ! ! A10 A(7,3,9) 109.655 -DE/DX = 0.0001 ! ! A11 A(1,4,8) 132.5876 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.7946 -DE/DX = -0.0001 ! ! A13 A(8,4,9) 116.6178 -DE/DX = 0.0001 ! ! A14 A(3,9,4) 105.2437 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) 0.0178 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -179.9863 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 179.9957 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.0003 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0007 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -179.9947 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 119.3697 -DE/DX = -0.0001 ! ! D8 D(1,2,3,7) -119.426 -DE/DX = 0.0001 ! ! D9 D(1,2,3,9) -0.0286 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 0.0287 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -119.3673 -DE/DX = 0.0001 ! ! D12 D(7,3,9,4) 119.424 -DE/DX = -0.0001 ! ! D13 D(1,4,9,3) -0.0182 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) 179.9855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525698 0.442292 -0.000007 2 8 0 0.770993 -0.051450 -0.000208 3 6 0 1.613759 1.104805 0.000033 4 6 0 -0.524593 1.770896 -0.000058 5 1 0 -1.320246 -0.286663 0.000088 6 1 0 2.241798 1.104272 0.902075 7 1 0 2.242395 1.104199 -0.901573 8 1 0 -1.317857 2.501242 -0.000011 9 8 0 0.772988 2.262426 -0.000304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387512 0.000000 3 C 2.239688 1.430797 0.000000 4 C 1.328604 2.235954 2.239694 0.000000 5 H 1.078277 2.104425 3.247240 2.206040 0.000000 6 H 2.985131 2.076795 1.099141 2.985155 3.928923 7 H 2.985512 2.076778 1.099126 2.985538 3.929364 8 H 2.206080 3.298413 3.247216 1.078273 2.787906 9 O 2.235950 2.313877 1.430728 1.387558 3.298406 6 7 8 9 6 H 0.000000 7 H 1.803648 0.000000 8 H 3.928922 3.929369 0.000000 9 O 2.076779 2.076760 2.104440 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 -0.987788 -0.664223 0.000091 2 8 0 0.309281 -1.156972 -0.000111 3 6 0 1.151161 -0.000072 0.000131 4 6 0 -0.987701 0.664381 0.000039 5 1 0 -1.781777 -1.393787 0.000185 6 1 0 1.779200 -0.000123 0.902172 7 1 0 1.779797 -0.000195 -0.901476 8 1 0 -1.781525 1.394119 0.000087 9 8 0 0.309503 1.156905 -0.000206 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975320 8.5707364 4.4927790 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70294 -0.70101 2 2S 0.00023 0.00017 -0.00033 0.03430 -0.03492 3 2PX 0.00034 0.00011 0.00005 0.00077 -0.00078 4 2PY -0.00011 -0.00011 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00206 -0.00070 0.00051 -0.00465 0.01151 7 3PX -0.00172 0.00001 0.00113 -0.00008 -0.00015 8 3PY 0.00026 0.00048 0.00081 0.00019 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 0.00001 0.00018 -0.00653 0.00615 11 4YY 0.00013 -0.00006 -0.00001 -0.00660 0.00627 12 4ZZ 0.00003 -0.00003 -0.00013 -0.00699 0.00679 13 4XY -0.00007 -0.00009 0.00002 -0.00002 -0.00003 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 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0.00906 15 4YZ 0.00919 16 2 O 1S 1.99237 17 2S 0.90166 18 2PX 0.81651 19 2PY 0.95716 20 2PZ 1.13824 21 3S 1.00016 22 3PX 0.40189 23 3PY 0.56073 24 3PZ 0.69321 25 4XX 0.01052 26 4YY 0.00015 27 4ZZ -0.01463 28 4XY 0.01100 29 4XZ 0.00467 30 4YZ 0.00377 31 3 C 1S 1.99192 32 2S 0.71029 33 2PX 0.66454 34 2PY 0.52890 35 2PZ 0.78820 36 3S 0.45776 37 3PX 0.17376 38 3PY 0.09750 39 3PZ 0.30554 40 4XX 0.00400 41 4YY 0.00325 42 4ZZ 0.00679 43 4XY 0.02538 44 4XZ 0.02358 45 4YZ 0.01033 46 4 C 1S 1.99164 47 2S 0.70734 48 2PX 0.62354 49 2PY 0.77074 50 2PZ 0.64677 51 3S 0.44674 52 3PX 0.11214 53 3PY 0.16161 54 3PZ 0.44325 55 4XX 0.01375 56 4YY 0.00876 57 4ZZ -0.02655 58 4XY 0.02048 59 4XZ 0.00906 60 4YZ 0.00919 61 5 H 1S 0.52711 62 2S 0.30798 63 6 H 1S 0.54037 64 2S 0.31286 65 7 H 1S 0.54037 66 2S 0.31282 67 8 H 1S 0.52711 68 2S 0.30798 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81652 72 2PY 0.95714 73 2PZ 1.13826 74 3S 1.00014 75 3PX 0.40191 76 3PY 0.56070 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815460 0.249937 -0.059904 0.635540 0.372818 0.005256 2 O 0.249937 8.165654 0.263288 -0.044223 -0.034933 -0.042508 3 C -0.059904 0.263288 4.648231 -0.059905 0.006326 0.362008 4 C 0.635540 -0.044223 -0.059905 4.815501 -0.041711 0.005256 5 H 0.372818 -0.034933 0.006326 -0.041711 0.529377 -0.000162 6 H 0.005256 -0.042508 0.362008 0.005256 -0.000162 0.638984 7 H 0.005251 -0.042472 0.362041 0.005252 -0.000162 -0.072933 8 H -0.041707 0.002725 0.006326 0.372818 0.000813 -0.000162 9 O -0.044221 -0.040068 0.263317 0.249926 0.002725 -0.042511 7 8 9 1 C 0.005251 -0.041707 -0.044221 2 O -0.042472 0.002725 -0.040068 3 C 0.362041 0.006326 0.263317 4 C 0.005252 0.372818 0.249926 5 H -0.000162 0.000813 0.002725 6 H -0.072933 -0.000162 -0.042511 7 H 0.638848 -0.000162 -0.042475 8 H -0.000162 0.529372 -0.034932 9 O -0.042475 -0.034932 8.165632 Mulliken charges: 1 1 C 0.061570 2 O -0.477400 3 C 0.208273 4 C 0.061547 5 H 0.164908 6 H 0.146772 7 H 0.146812 8 H 0.164911 9 O -0.477393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226478 2 O -0.477400 3 C 0.501857 4 C 0.226458 9 O -0.477393 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0001 Z= 0.0006 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0007 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0007 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0019 ZZZ= -0.0015 XYY= -6.3306 XXY= -0.0012 XXZ= -0.0007 XZZ= 3.4844 YZZ= -0.0004 YYZ= 0.0007 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9855 ZZZZ= -33.6552 XXXY= 0.0016 XXXZ= -0.0043 YYYX= -0.0022 YYYZ= 0.0024 ZZZX= 0.0011 ZZZY= 0.0025 XXYY= -47.2364 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.773464560709D+02 E-N=-9.797045442380D+02 KE= 2.647843072362D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026834 2 O -19.176720 29.026981 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295342 7 O -1.013732 2.786320 8 O -0.770243 1.766522 9 O -0.649676 1.924988 10 O -0.614698 1.770094 11 O -0.538740 1.341622 12 O -0.501862 1.253863 13 O -0.451662 1.616613 14 O -0.443384 1.787934 15 O -0.389207 2.026136 16 O -0.357473 2.535428 17 O -0.353815 1.352006 18 O -0.347465 2.236402 19 O -0.191976 1.995307 20 V 0.042420 1.664940 21 V 0.112055 1.840118 22 V 0.118616 1.008533 23 V 0.129508 1.348542 24 V 0.143845 1.909494 25 V 0.165972 1.422617 26 V 0.167023 1.107919 27 V 0.190027 2.555731 28 V 0.327813 1.716747 29 V 0.391419 2.440670 30 V 0.483861 1.792972 31 V 0.518110 1.930683 32 V 0.526153 2.582178 33 V 0.546606 2.673568 34 V 0.585893 1.861143 35 V 0.605872 2.605326 36 V 0.622588 2.152748 37 V 0.670711 2.040778 38 V 0.730504 2.069406 39 V 0.813398 2.642399 40 V 0.813474 2.562301 41 V 0.829087 2.799634 42 V 0.868554 2.450713 43 V 0.899616 2.675308 44 V 0.970042 3.538363 45 V 1.000431 2.407179 46 V 1.032085 2.468171 47 V 1.058353 2.711879 48 V 1.064793 3.192329 49 V 1.137061 2.683813 50 V 1.212420 2.708578 51 V 1.344268 3.220574 52 V 1.389425 2.541246 53 V 1.401979 2.492498 54 V 1.456336 2.705911 55 V 1.511591 2.854727 56 V 1.575884 2.707608 57 V 1.694894 2.857715 58 V 1.704699 2.715778 59 V 1.892675 3.538113 60 V 1.908058 3.769515 61 V 1.935331 3.487315 62 V 1.973127 3.349176 63 V 1.981747 3.725537 64 V 2.041031 3.725990 65 V 2.185632 3.700330 66 V 2.202678 3.900796 67 V 2.212771 3.449353 68 V 2.219680 3.422868 69 V 2.368026 3.618268 70 V 2.426289 3.728116 71 V 2.547935 4.371567 72 V 2.550061 3.799375 73 V 2.673934 4.398908 74 V 2.730934 4.887179 75 V 2.736043 4.359417 76 V 2.857939 4.565464 77 V 2.906014 4.700550 78 V 3.104387 4.803463 79 V 3.928345 10.624483 80 V 4.016958 11.007290 81 V 4.148087 10.351241 82 V 4.294239 10.115833 83 V 4.342262 10.010254 Total kinetic energy from orbitals= 2.647843072362D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RB3LYP|6-31G(d)|C3H4O2|NA2615|16-D ec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.52569 83669,0.4422922321,-0.0000066871|O,0.7709931022,-0.0514501402,-0.00020 8072|C,1.6137592066,1.1048045837,0.0000332576|C,-0.5245929066,1.770896 0894,-0.0000580944|H,-1.3202456514,-0.2866631661,0.0000875024|H,2.2417 980499,1.1042723738,0.9020746918|H,2.242395172,1.1041992816,-0.9015731 222|H,-1.3178572837,2.5012416576,-0.0000105653|O,0.772987968,2.2624256 383,-0.0003039108||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186| RMSD=1.445e-009|RMSF=1.530e-004|Dipole=-0.230114,0.0002023,0.0002348|Q uadrupole=3.4956685,-2.2963096,-1.1993589,-0.004939,-0.0002172,0.00006 3|PG=C01 [X(C3H4O2)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 16:46:14 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\1_3_DIOX_MIN_BY3LYM.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5256983669,0.4422922321,-0.0000066871 O,0,0.7709931022,-0.0514501402,-0.000208072 C,0,1.6137592066,1.1048045837,0.0000332576 C,0,-0.5245929066,1.7708960894,-0.0000580944 H,0,-1.3202456514,-0.2866631661,0.0000875024 H,0,2.2417980499,1.1042723738,0.9020746918 H,0,2.242395172,1.1041992816,-0.9015731222 H,0,-1.3178572837,2.5012416576,-0.0000105653 O,0,0.772987968,2.2624256383,-0.0003039108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4308 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0991 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4307 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0783 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3876 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.7977 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.6199 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 132.5824 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 105.242 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.652 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 109.6517 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 107.922 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 110.267 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6555 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 109.655 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 132.5876 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.7946 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 116.6178 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 105.2437 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0178 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -179.9863 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 179.9957 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 0.0007 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) -179.9947 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 119.3697 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -119.426 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -0.0286 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) 0.0287 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -119.3673 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 119.424 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) -0.0182 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) 179.9855 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 -0.525698 0.442292 -0.000007 2 8 0 0.770993 -0.051450 -0.000208 3 6 0 1.613759 1.104805 0.000033 4 6 0 -0.524593 1.770896 -0.000058 5 1 0 -1.320246 -0.286663 0.000088 6 1 0 2.241798 1.104272 0.902075 7 1 0 2.242395 1.104199 -0.901573 8 1 0 -1.317857 2.501242 -0.000011 9 8 0 0.772988 2.262426 -0.000304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387512 0.000000 3 C 2.239688 1.430797 0.000000 4 C 1.328604 2.235954 2.239694 0.000000 5 H 1.078277 2.104425 3.247240 2.206040 0.000000 6 H 2.985131 2.076795 1.099141 2.985155 3.928923 7 H 2.985512 2.076778 1.099126 2.985538 3.929364 8 H 2.206080 3.298413 3.247216 1.078273 2.787906 9 O 2.235950 2.313877 1.430728 1.387558 3.298406 6 7 8 9 6 H 0.000000 7 H 1.803648 0.000000 8 H 3.928922 3.929369 0.000000 9 O 2.076779 2.076760 2.104440 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 -0.987788 -0.664223 0.000091 2 8 0 0.309281 -1.156972 -0.000111 3 6 0 1.151161 -0.000072 0.000131 4 6 0 -0.987701 0.664381 0.000039 5 1 0 -1.781777 -1.393787 0.000185 6 1 0 1.779200 -0.000123 0.902172 7 1 0 1.779797 -0.000195 -0.901476 8 1 0 -1.781525 1.394119 0.000087 9 8 0 0.309503 1.156905 -0.000206 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975320 8.5707364 4.4927790 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.866649370103 -1.255199618402 0.000171685984 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 -1.866649370103 -1.255199618402 0.000171685984 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 -1.866649370103 -1.255199618402 0.000171685984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.866649370103 -1.255199618402 0.000171685984 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.584456583277 -2.186359656218 -0.000208876169 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 0.584456583277 -2.186359656218 -0.000208876169 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 0.584456583277 -2.186359656218 -0.000208876169 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.584456583277 -2.186359656218 -0.000208876169 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.175379041297 -0.000135241332 0.000247170564 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 2.175379041297 -0.000135241332 0.000247170564 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 2.175379041297 -0.000135241332 0.000247170564 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.175379041297 -0.000135241332 0.000247170564 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.866484113480 1.255498674527 0.000074540294 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 -1.866484113480 1.255498674527 0.000074540294 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 -1.866484113480 1.255498674527 0.000074540294 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.866484113480 1.255498674527 0.000074540294 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.367070201345 -2.633875749312 0.000349678317 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 -3.367070201345 -2.633875749312 0.000349678317 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.362200878011 -0.000231599261 1.704858441824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.362200878011 -0.000231599261 1.704858441824 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.363329380899 -0.000368858859 -1.703541966832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.363329380899 -0.000368858859 -1.703541966832 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.366593605336 2.634502763729 0.000164357224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.366593605336 2.634502763729 0.000164357224 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.584875941908 2.186233475586 -0.000389985279 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.584875941908 2.186233475586 -0.000389985279 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.584875941908 2.186233475586 -0.000389985279 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.584875941908 2.186233475586 -0.000389985279 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464560709 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\1_3_DIOX_MIN_BY3LYM.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=7023057. 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) = -267.110218587 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.76D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.14D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70294 -0.70101 2 2S 0.00023 0.00017 -0.00033 0.03430 -0.03492 3 2PX 0.00034 0.00011 0.00005 0.00077 -0.00078 4 2PY -0.00011 -0.00011 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00206 -0.00070 0.00051 -0.00465 0.01151 7 3PX -0.00172 0.00001 0.00113 -0.00008 -0.00015 8 3PY 0.00026 0.00048 0.00081 0.00019 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 0.00001 0.00018 -0.00653 0.00615 11 4YY 0.00013 -0.00006 -0.00001 -0.00660 0.00627 12 4ZZ 0.00003 -0.00003 -0.00013 -0.00699 0.00679 13 4XY -0.00007 -0.00009 0.00002 -0.00002 -0.00003 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 0.85917 0.49733 -0.00006 0.00005 0.00005 17 2S 0.02228 0.01298 0.00004 0.00046 -0.00008 18 2PX -0.00026 -0.00013 -0.00010 0.00004 -0.00002 19 2PY 0.00079 0.00044 0.00001 0.00007 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01139 0.00622 0.00105 -0.00194 -0.00059 22 3PX -0.00028 -0.00006 0.00057 0.00030 -0.00082 23 3PY 0.00032 0.00026 -0.00053 -0.00107 0.00015 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00710 -0.00410 -0.00021 -0.00018 0.00054 26 4YY -0.00711 -0.00415 -0.00053 0.00014 0.00014 27 4ZZ -0.00706 -0.00403 0.00013 0.00045 -0.00019 28 4XY -0.00002 0.00000 -0.00025 0.00011 -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 0.00002 0.99304 0.00001 0.00000 32 2S 0.00009 0.00034 0.04858 -0.00047 0.00000 33 2PX -0.00007 -0.00027 -0.00103 -0.00018 0.00000 34 2PY -0.00041 0.00011 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00072 -0.00270 -0.01331 0.00274 0.00000 37 3PX 0.00021 0.00080 0.00030 -0.00180 0.00000 38 3PY 0.00117 -0.00031 0.00000 0.00000 -0.00042 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00005 0.00017 -0.00871 0.00030 0.00000 41 4YY 0.00010 0.00038 -0.00872 0.00005 0.00000 42 4ZZ 0.00001 0.00003 -0.00881 -0.00014 0.00000 43 4XY 0.00019 -0.00005 0.00000 0.00000 -0.00004 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 0.00000 -0.00009 0.70067 0.70328 47 2S -0.00011 0.00027 -0.00033 0.03418 0.03503 48 2PX -0.00024 0.00027 0.00005 0.00077 0.00079 49 2PY -0.00004 0.00015 0.00016 0.00045 -0.00009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00143 -0.00163 0.00052 -0.00461 -0.01152 52 3PX 0.00149 -0.00085 0.00113 -0.00008 0.00015 53 3PY -0.00001 -0.00054 -0.00081 -0.00019 0.00287 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00011 0.00007 0.00018 -0.00651 -0.00617 56 4YY -0.00015 0.00001 -0.00001 -0.00658 -0.00629 57 4ZZ -0.00004 -0.00001 -0.00013 -0.00697 -0.00682 58 4XY -0.00001 0.00011 -0.00002 0.00002 -0.00003 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 0.00002 0.00012 0.00008 -0.00043 0.00031 62 2S -0.00025 0.00019 0.00067 0.00121 -0.00119 63 6 H 1S 0.00004 0.00015 -0.00014 -0.00012 0.00000 64 2S 0.00001 0.00005 0.00262 0.00011 0.00000 65 7 H 1S 0.00004 0.00015 -0.00014 -0.00012 0.00000 66 2S 0.00001 0.00005 0.00262 0.00011 0.00000 67 8 H 1S 0.00004 0.00011 0.00008 -0.00042 -0.00031 68 2S 0.00031 0.00005 0.00067 0.00120 0.00119 69 9 O 1S -0.49731 0.85917 -0.00006 0.00005 -0.00005 70 2S -0.01285 0.02236 0.00004 0.00046 0.00009 71 2PX 0.00016 -0.00024 -0.00010 0.00004 0.00002 72 2PY 0.00047 -0.00077 -0.00001 -0.00007 0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00678 0.01106 0.00105 -0.00194 0.00058 75 3PX 0.00021 -0.00020 0.00057 0.00030 0.00082 76 3PY 0.00015 -0.00038 0.00053 0.00107 0.00015 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00411 -0.00709 -0.00021 -0.00018 -0.00054 79 4YY 0.00410 -0.00714 -0.00053 0.00014 -0.00014 80 4ZZ 0.00411 -0.00701 0.00013 0.00045 0.00019 81 4XY -0.00002 0.00001 0.00025 -0.00011 -0.00030 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 -0.04459 -0.13110 -0.06930 0.09836 2 2S 0.10914 0.08549 0.26361 0.14010 -0.20417 3 2PX 0.07578 0.07514 -0.00200 -0.11803 0.00037 4 2PY 0.00910 -0.04843 0.07967 0.16708 0.14817 5 2PZ -0.00001 -0.00001 -0.00001 0.00003 0.00000 6 3S 0.03808 -0.01422 0.17369 0.11069 -0.17622 7 3PX -0.00570 -0.03776 -0.01181 -0.03339 0.02000 8 3PY -0.00249 -0.02815 0.00845 0.02821 0.03958 9 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 10 4XX 0.01164 0.01446 -0.00524 -0.01423 -0.00578 11 4YY -0.00124 -0.00828 0.00766 0.00670 0.00333 12 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 0.01101 13 4XY -0.00274 -0.00764 0.00260 0.01236 -0.00150 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 -0.13063 -0.15224 0.02008 0.07014 -0.02770 17 2S 0.28333 0.33491 -0.04853 -0.16607 0.06525 18 2PX -0.02428 -0.03386 -0.15754 0.11117 0.25563 19 2PY 0.08795 0.06286 -0.03189 0.08964 0.05694 20 2PZ 0.00002 0.00002 0.00000 0.00002 0.00000 21 3S 0.28482 0.35731 -0.04870 -0.20785 0.08189 22 3PX -0.00830 -0.02405 -0.07440 0.04171 0.12167 23 3PY 0.05353 0.03886 -0.01257 0.05194 0.02363 24 3PZ 0.00001 0.00001 0.00000 0.00001 0.00000 25 4XX 0.00331 0.00508 0.00568 -0.00036 -0.00903 26 4YY 0.00798 0.00023 -0.00584 0.01012 0.00426 27 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 0.00028 28 4XY 0.00054 -0.00170 -0.01578 0.00322 0.01064 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 -0.08182 0.00001 0.11440 -0.12717 0.00000 32 2S 0.15775 -0.00002 -0.24027 0.26763 -0.00001 33 2PX -0.08487 0.00000 -0.00735 0.08856 -0.00001 34 2PY 0.00002 -0.12566 0.00000 -0.00003 -0.22060 35 2PZ -0.00002 0.00001 0.00002 0.00003 0.00001 36 3S 0.02768 -0.00001 -0.16903 0.25061 0.00000 37 3PX 0.01318 0.00000 -0.01337 0.03491 -0.00001 38 3PY 0.00000 -0.00550 0.00000 -0.00001 -0.05691 39 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 40 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 41 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 42 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 43 4XY 0.00000 0.02465 0.00000 0.00000 0.01938 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 46 4 C 1S -0.05906 0.04457 -0.13111 -0.06931 -0.09835 47 2S 0.10913 -0.08547 0.26363 0.14011 0.20415 48 2PX 0.07578 -0.07513 -0.00200 -0.11805 -0.00032 49 2PY -0.00912 -0.04841 -0.07966 -0.16705 0.14818 50 2PZ -0.00001 0.00001 0.00000 0.00004 -0.00001 51 3S 0.03808 0.01423 0.17368 0.11070 0.17621 52 3PX -0.00569 0.03775 -0.01181 -0.03340 -0.01999 53 3PY 0.00249 -0.02816 -0.00844 -0.02820 0.03959 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4XX 0.01164 -0.01446 -0.00524 -0.01423 0.00578 56 4YY -0.00124 0.00828 0.00766 0.00671 -0.00333 57 4ZZ -0.00944 0.00699 -0.01421 -0.00415 -0.01101 58 4XY 0.00274 -0.00763 -0.00259 -0.01235 -0.00150 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 0.01212 0.01367 0.07080 0.04648 -0.12715 62 2S -0.00538 -0.01507 0.01192 0.01194 -0.05179 63 6 H 1S 0.02442 0.00000 -0.07310 0.11670 0.00000 64 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 65 7 H 1S 0.02442 0.00000 -0.07312 0.11670 0.00000 66 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 67 8 H 1S 0.01212 -0.01367 0.07080 0.04648 0.12714 68 2S -0.00538 0.01506 0.01192 0.01194 0.05178 69 9 O 1S -0.13064 0.15224 0.02007 0.07014 0.02769 70 2S 0.28334 -0.33490 -0.04851 -0.16609 -0.06523 71 2PX -0.02428 0.03385 -0.15755 0.11114 -0.25563 72 2PY -0.08796 0.06286 0.03192 -0.08966 0.05699 73 2PZ 0.00003 -0.00003 0.00000 0.00003 -0.00001 74 3S 0.28482 -0.35729 -0.04866 -0.20788 -0.08185 75 3PX -0.00831 0.02405 -0.07441 0.04169 -0.12167 76 3PY -0.05353 0.03885 0.01258 -0.05195 0.02365 77 3PZ 0.00001 -0.00002 0.00000 0.00001 0.00000 78 4XX 0.00331 -0.00508 0.00568 -0.00036 0.00903 79 4YY 0.00798 -0.00023 -0.00584 0.01012 -0.00426 80 4ZZ -0.00968 0.00899 -0.00144 -0.00149 -0.00028 81 4XY -0.00054 -0.00170 0.01578 -0.00322 0.01064 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 83 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S -0.01161 0.00001 0.04071 -0.00695 -0.01453 2 2S 0.02393 -0.00001 -0.08205 0.01998 0.03141 3 2PX -0.16070 0.00009 0.24594 0.22691 -0.00461 4 2PY -0.22567 -0.00008 0.07645 -0.03416 0.31552 5 2PZ 0.00001 0.10490 -0.00005 -0.00011 0.00002 6 3S 0.05558 -0.00001 -0.12845 0.01810 0.05112 7 3PX -0.04427 0.00003 0.07002 0.08008 -0.01058 8 3PY -0.06723 -0.00002 0.00400 -0.01268 0.07107 9 3PZ 0.00000 0.04913 -0.00002 -0.00005 0.00001 10 4XX -0.00029 0.00001 0.00723 0.00316 -0.02071 11 4YY 0.00339 0.00000 -0.00512 -0.00248 0.00863 12 4ZZ -0.00006 0.00000 0.00091 -0.00318 0.00143 13 4XY -0.00466 0.00000 -0.03014 -0.00828 -0.01074 14 4XZ 0.00000 0.01004 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00211 0.00001 0.00000 0.00000 16 2 O 1S -0.03053 0.00001 -0.01637 0.02823 -0.04715 17 2S 0.07044 -0.00002 0.03638 -0.06156 0.09317 18 2PX 0.00474 -0.00011 -0.25687 -0.28537 0.10990 19 2PY -0.20523 -0.00003 -0.02772 -0.02859 -0.26736 20 2PZ -0.00001 0.23593 -0.00005 -0.00009 0.00001 21 3S 0.09881 -0.00007 0.08084 -0.12648 0.22052 22 3PX 0.01054 -0.00005 -0.13107 -0.15475 0.07544 23 3PY -0.12104 -0.00003 -0.00646 -0.01215 -0.16402 24 3PZ 0.00000 0.13760 -0.00003 -0.00006 0.00001 25 4XX 0.01190 0.00000 -0.00342 0.01039 -0.00072 26 4YY -0.01811 0.00000 -0.00179 -0.00259 -0.01983 27 4ZZ 0.00432 0.00001 -0.00159 0.00150 -0.00121 28 4XY 0.01099 0.00000 -0.01129 -0.01136 -0.00003 29 4XZ 0.00000 -0.00078 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.01718 0.00000 -0.00001 0.00000 31 3 C 1S -0.01431 -0.00002 0.00000 -0.02873 0.04144 32 2S 0.03082 0.00003 0.00001 0.05868 -0.10330 33 2PX 0.21682 -0.00002 -0.00003 0.31060 0.17988 34 2PY -0.00002 0.00002 0.21092 -0.00002 0.00000 35 2PZ 0.00001 0.38405 -0.00001 -0.00002 0.00009 36 3S 0.05117 0.00006 0.00000 0.07979 -0.11382 37 3PX 0.07203 -0.00003 -0.00001 0.11733 0.07704 38 3PY 0.00000 0.00001 0.09707 0.00000 0.00001 39 3PZ -0.00001 0.16583 0.00000 -0.00002 0.00004 40 4XX -0.01445 0.00000 0.00000 0.01266 -0.01269 41 4YY -0.00207 -0.00001 0.00001 -0.03559 0.01049 42 4ZZ 0.01291 0.00001 0.00000 0.02311 0.00488 43 4XY 0.00000 0.00000 -0.00977 0.00000 0.00000 44 4XZ -0.00001 0.00664 0.00000 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4 C 1S -0.01162 0.00001 -0.04072 -0.00695 -0.01453 47 2S 0.02394 -0.00001 0.08205 0.01998 0.03142 48 2PX -0.16067 0.00009 -0.24598 0.22683 -0.00470 49 2PY 0.22569 0.00009 0.07652 0.03413 -0.31551 50 2PZ 0.00000 0.10490 0.00005 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4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815460 0.249937 -0.059904 0.635540 0.372818 0.005256 2 O 0.249937 8.165654 0.263288 -0.044223 -0.034933 -0.042508 3 C -0.059904 0.263288 4.648231 -0.059905 0.006326 0.362008 4 C 0.635540 -0.044223 -0.059905 4.815501 -0.041711 0.005256 5 H 0.372818 -0.034933 0.006326 -0.041711 0.529377 -0.000162 6 H 0.005256 -0.042508 0.362008 0.005256 -0.000162 0.638984 7 H 0.005251 -0.042472 0.362041 0.005252 -0.000162 -0.072933 8 H -0.041707 0.002725 0.006326 0.372818 0.000813 -0.000162 9 O -0.044221 -0.040068 0.263317 0.249926 0.002725 -0.042511 7 8 9 1 C 0.005251 -0.041707 -0.044221 2 O -0.042472 0.002725 -0.040068 3 C 0.362041 0.006326 0.263317 4 C 0.005252 0.372818 0.249926 5 H -0.000162 0.000813 0.002725 6 H -0.072933 -0.000162 -0.042511 7 H 0.638848 -0.000162 -0.042475 8 H -0.000162 0.529372 -0.034932 9 O -0.042475 -0.034932 8.165632 Mulliken charges: 1 1 C 0.061570 2 O -0.477400 3 C 0.208273 4 C 0.061547 5 H 0.164908 6 H 0.146772 7 H 0.146812 8 H 0.164911 9 O -0.477393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226478 2 O -0.477400 3 C 0.501857 4 C 0.226458 9 O -0.477393 APT charges: 1 1 C 0.241010 2 O -0.631727 3 C 0.778156 4 C 0.240943 5 H 0.082674 6 H -0.081046 7 H -0.080959 8 H 0.082685 9 O -0.631736 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323684 2 O -0.631727 3 C 0.616151 4 C 0.323627 9 O -0.631736 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0001 Z= 0.0006 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0007 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0007 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0019 ZZZ= -0.0015 XYY= -6.3306 XXY= -0.0012 XXZ= -0.0007 XZZ= 3.4844 YZZ= -0.0004 YYZ= 0.0007 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9855 ZZZZ= -33.6552 XXXY= 0.0016 XXXZ= -0.0043 YYYX= -0.0022 YYYZ= 0.0024 ZZZX= 0.0011 ZZZY= 0.0025 XXYY= -47.2364 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0005 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.773464560709D+02 E-N=-9.797045443632D+02 KE= 2.647843073093D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026834 2 O -19.176720 29.026981 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295342 7 O -1.013732 2.786320 8 O -0.770243 1.766522 9 O -0.649676 1.924988 10 O -0.614698 1.770094 11 O -0.538740 1.341622 12 O -0.501862 1.253863 13 O -0.451662 1.616613 14 O -0.443384 1.787934 15 O -0.389207 2.026136 16 O -0.357473 2.535428 17 O -0.353815 1.352006 18 O -0.347465 2.236402 19 O -0.191976 1.995307 20 V 0.042420 1.664940 21 V 0.112055 1.840118 22 V 0.118616 1.008533 23 V 0.129508 1.348542 24 V 0.143845 1.909494 25 V 0.165972 1.422617 26 V 0.167023 1.107919 27 V 0.190027 2.555731 28 V 0.327813 1.716747 29 V 0.391419 2.440670 30 V 0.483861 1.792972 31 V 0.518110 1.930683 32 V 0.526153 2.582178 33 V 0.546606 2.673568 34 V 0.585893 1.861143 35 V 0.605872 2.605326 36 V 0.622588 2.152748 37 V 0.670711 2.040778 38 V 0.730504 2.069406 39 V 0.813398 2.642399 40 V 0.813474 2.562301 41 V 0.829087 2.799634 42 V 0.868554 2.450713 43 V 0.899616 2.675308 44 V 0.970042 3.538363 45 V 1.000431 2.407179 46 V 1.032085 2.468171 47 V 1.058353 2.711879 48 V 1.064793 3.192329 49 V 1.137061 2.683813 50 V 1.212420 2.708578 51 V 1.344268 3.220574 52 V 1.389425 2.541246 53 V 1.401979 2.492498 54 V 1.456336 2.705911 55 V 1.511591 2.854727 56 V 1.575884 2.707608 57 V 1.694894 2.857715 58 V 1.704699 2.715778 59 V 1.892675 3.538113 60 V 1.908058 3.769515 61 V 1.935331 3.487315 62 V 1.973127 3.349176 63 V 1.981747 3.725537 64 V 2.041031 3.725990 65 V 2.185632 3.700330 66 V 2.202678 3.900796 67 V 2.212771 3.449353 68 V 2.219680 3.422868 69 V 2.368026 3.618268 70 V 2.426289 3.728116 71 V 2.547935 4.371567 72 V 2.550061 3.799375 73 V 2.673934 4.398908 74 V 2.730934 4.887179 75 V 2.736042 4.359417 76 V 2.857939 4.565464 77 V 2.906014 4.700550 78 V 3.104387 4.803463 79 V 3.928345 10.624483 80 V 4.016958 11.007290 81 V 4.148087 10.351241 82 V 4.294239 10.115833 83 V 4.342262 10.010254 Total kinetic energy from orbitals= 2.647843073093D+02 Exact polarizability: 40.348 0.000 37.588 0.000 -0.001 21.920 Approx polarizability: 51.772 0.001 68.671 -0.001 -0.002 30.047 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 --- -110.4747 -15.4015 -1.4302 -0.0010 -0.0005 0.0013 Low frequencies --- 10.4400 514.6141 712.6024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548191 3.9426100 24.0034191 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 -- -110.4609 514.6141 712.6024 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1215 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 0.58 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 -0.58 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 -- 726.1041 777.3064 888.3123 Red. masses -- 8.1049 1.2511 9.0508 Frc consts -- 2.5176 0.4454 4.2079 IR Inten -- 3.7430 0.0000 9.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 -0.10 0.22 0.34 0.00 2 8 0.01 0.45 0.00 0.00 0.00 -0.01 0.29 -0.16 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 6 -0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 0.34 0.00 5 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.28 0.31 0.00 6 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.05 0.00 8 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 0.30 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.16 0.00 7 8 9 A A A Frequencies -- 943.4972 1014.5065 1018.8761 Red. masses -- 3.3716 5.5097 5.6541 Frc consts -- 1.7683 3.3411 3.4582 IR Inten -- 105.1345 11.5175 8.7434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 2 8 0.01 -0.20 0.00 0.21 0.08 0.00 -0.01 -0.16 0.00 3 6 0.00 0.31 0.00 -0.01 -0.19 0.00 0.49 0.00 0.00 4 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.23 0.01 0.00 5 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.30 0.03 0.00 6 1 0.00 0.40 0.00 -0.01 0.24 0.00 0.46 0.00 0.01 7 1 0.00 0.40 0.00 -0.01 0.24 0.00 0.46 0.00 -0.01 8 1 0.35 0.35 0.00 0.50 0.12 0.00 -0.29 -0.03 0.00 9 8 -0.01 -0.20 0.00 -0.20 0.07 0.00 -0.02 0.17 0.00 10 11 12 A A A Frequencies -- 1130.7464 1153.3980 1204.0786 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9312 10.8207 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 -- 1212.9364 1312.9071 1471.5141 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7017 2.1017 9.0087 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 -0.67 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 -- 1580.4823 1710.9965 3015.4377 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6750 33.6420 103.5389 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 -0.57 0.00 0.42 -0.03 0.00 -0.01 0.38 0.00 0.60 7 1 -0.57 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 -- 3051.9269 3302.3280 3327.8406 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1474 6.9933 7.2632 IR Inten -- 82.5819 1.6364 1.4178 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 0.48 0.00 0.51 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 0.48 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 -- 202.83616 210.57014 401.69819 X 0.00037 1.00000 0.00002 Y 1.00000 -0.00037 0.00004 Z -0.00004 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89753 8.57074 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98781 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.27 1044.70 1118.37 1278.08 (Kelvin) 1357.48 1459.65 1465.93 1626.89 1659.48 1732.40 1745.14 1888.98 2117.18 2273.96 2461.74 4338.54 4391.04 4751.31 4788.01 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438194D-19 -19.358333 -44.574210 Total V=0 0.141878D+13 12.151914 27.980815 Vib (Bot) 0.389004D-31 -31.410046 -72.324303 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125951D+01 0.100201 0.230722 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113447 -0.000014301 0.000000860 2 8 -0.000165471 0.000169952 -0.000001508 3 6 0.000693566 -0.000021359 -0.000001908 4 6 -0.000085139 0.000020776 0.000000715 5 1 -0.000017048 0.000046830 0.000000368 6 1 -0.000050193 0.000001420 0.000033166 7 1 -0.000049207 0.000001294 -0.000030845 8 1 -0.000020577 -0.000049137 -0.000000117 9 8 -0.000192483 -0.000155475 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693566 RMS 0.000153002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367496 RMS 0.000102602 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D10 D9 D11 D7 D12 1 0.36933 -0.36932 0.36920 -0.36917 0.36915 D8 D13 D1 D14 D2 1 -0.36913 -0.23246 0.23241 -0.18190 0.18187 Angle between quadratic step and forces= 41.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039905 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62202 0.00008 0.00000 0.00001 0.00001 2.62203 R2 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.70381 0.00012 0.00000 0.00040 0.00040 2.70421 R5 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07701 R6 2.07705 0.00000 0.00000 -0.00011 -0.00011 2.07694 R7 2.70368 0.00014 0.00000 0.00053 0.00053 2.70421 R8 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R9 2.62210 0.00006 0.00000 -0.00007 -0.00007 2.62203 A1 1.93378 -0.00006 0.00000 -0.00022 -0.00022 1.93357 A2 2.03540 0.00008 0.00000 0.00035 0.00035 2.03575 A3 2.31400 -0.00002 0.00000 -0.00014 -0.00014 2.31386 A4 1.83682 0.00024 0.00000 0.00079 0.00079 1.83761 A5 1.91379 0.00008 0.00000 0.00005 0.00005 1.91384 A6 1.91378 0.00008 0.00000 0.00006 0.00006 1.91384 A7 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A8 1.92452 0.00005 0.00000 0.00101 0.00101 1.92553 A9 1.91385 0.00008 0.00000 -0.00001 -0.00001 1.91384 A10 1.91384 0.00008 0.00000 0.00000 0.00000 1.91384 A11 2.31409 -0.00002 0.00000 -0.00023 -0.00023 2.31386 A12 1.93373 -0.00006 0.00000 -0.00016 -0.00016 1.93357 A13 2.03536 0.00008 0.00000 0.00039 0.00039 2.03575 A14 1.83685 0.00024 0.00000 0.00076 0.00076 1.83761 D1 0.00031 0.00000 0.00000 0.00031 0.00031 0.00062 D2 -3.14135 0.00000 0.00000 0.00025 0.00025 -3.14111 D3 3.14152 0.00000 0.00000 -0.00009 -0.00009 3.14143 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14150 0.00000 0.00000 0.00007 0.00007 -3.14143 D7 2.08339 -0.00008 0.00000 -0.00116 -0.00116 2.08224 D8 -2.08438 0.00008 0.00000 0.00017 0.00017 -2.08421 D9 -0.00050 0.00000 0.00000 -0.00049 -0.00049 -0.00099 D10 0.00050 0.00000 0.00000 0.00049 0.00049 0.00099 D11 -2.08335 0.00008 0.00000 0.00112 0.00112 -2.08224 D12 2.08434 -0.00008 0.00000 -0.00013 -0.00013 2.08421 D13 -0.00032 0.00000 0.00000 -0.00030 -0.00030 -0.00062 D14 3.14134 0.00000 0.00000 -0.00023 -0.00023 3.14111 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-6.556806D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4308 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4307 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0783 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3876 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.7977 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 116.6199 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 132.5824 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.242 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 109.652 -DE/DX = 0.0001 ! ! A6 A(2,3,7) 109.6517 -DE/DX = 0.0001 ! ! A7 A(2,3,9) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,3,7) 110.267 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6555 -DE/DX = 0.0001 ! ! A10 A(7,3,9) 109.655 -DE/DX = 0.0001 ! ! A11 A(1,4,8) 132.5876 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.7946 -DE/DX = -0.0001 ! ! A13 A(8,4,9) 116.6178 -DE/DX = 0.0001 ! ! A14 A(3,9,4) 105.2437 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) 0.0178 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -179.9863 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 179.9957 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.0003 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0007 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -179.9947 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 119.3697 -DE/DX = -0.0001 ! ! D8 D(1,2,3,7) -119.426 -DE/DX = 0.0001 ! ! D9 D(1,2,3,9) -0.0286 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 0.0287 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -119.3673 -DE/DX = 0.0001 ! ! D12 D(7,3,9,4) 119.424 -DE/DX = -0.0001 ! ! D13 D(1,4,9,3) -0.0182 -DE/DX = 0.0 ! ! 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 16:48:52 2017.