Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3252. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d ).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13315 0.0803 -0.42787 C -1.00547 0.67276 -0.00001 C -1.18613 -0.66057 0.00003 H 1.83298 -0.26281 0.53412 H -1.82472 1.31309 -0.24467 H -2.01703 -1.33188 0.00009 H 1.59381 0.3022 -1.39894 O 0.30758 -1.16657 -0.00005 O 0.30759 1.16657 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2381 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.5554 estimate D2E/DX2 ! ! R4 R(1,9) 1.4299 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,5) 1.0682 estimate D2E/DX2 ! ! R7 R(2,9) 1.4029 estimate D2E/DX2 ! ! R8 R(3,6) 1.0682 estimate D2E/DX2 ! ! R9 R(3,8) 1.5771 estimate D2E/DX2 ! ! A1 A(4,1,7) 120.4164 estimate D2E/DX2 ! ! A2 A(4,1,8) 82.1918 estimate D2E/DX2 ! ! A3 A(4,1,9) 107.7212 estimate D2E/DX2 ! ! A4 A(7,1,8) 128.9212 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.7019 estimate D2E/DX2 ! ! A6 A(8,1,9) 102.7232 estimate D2E/DX2 ! ! A7 A(3,2,5) 119.4102 estimate D2E/DX2 ! ! A8 A(3,2,9) 118.3263 estimate D2E/DX2 ! ! A9 A(5,2,9) 120.4537 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6523 estimate D2E/DX2 ! ! A11 A(2,3,8) 100.9978 estimate D2E/DX2 ! ! A12 A(6,3,8) 122.3499 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.2128 estimate D2E/DX2 ! ! A14 A(1,9,2) 105.8427 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 133.2119 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -103.6886 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 26.7125 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -112.3467 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 114.1065 estimate D2E/DX2 ! ! D6 D(8,1,9,2) -26.5943 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -15.2453 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 164.7542 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9963 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0042 estimate D2E/DX2 ! ! D11 D(3,2,9,1) 18.1238 estimate D2E/DX2 ! ! D12 D(5,2,9,1) -146.47 estimate D2E/DX2 ! ! D13 D(2,3,8,1) -16.4802 estimate D2E/DX2 ! ! D14 D(6,3,8,1) 163.5193 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133155 0.080305 -0.427872 2 6 0 -1.005474 0.672758 -0.000012 3 6 0 -1.186134 -0.660565 0.000032 4 1 0 1.832981 -0.262813 0.534121 5 1 0 -1.824716 1.313095 -0.244670 6 1 0 -2.017030 -1.331877 0.000094 7 1 0 1.593808 0.302201 -1.398942 8 8 0 0.307584 -1.166572 -0.000050 9 8 0 0.307594 1.166569 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260044 0.000000 3 C 2.472062 1.345507 0.000000 4 H 1.238110 3.036020 3.091684 0.000000 5 H 3.209726 1.068198 2.088780 4.058171 0.000000 6 H 3.478660 2.245397 1.068199 4.031212 2.663225 7 H 1.097459 2.974993 3.257625 2.028097 3.747073 8 O 1.555410 2.259924 1.577097 1.851744 3.279526 9 O 1.429889 1.402853 2.360009 2.157601 2.151296 6 7 8 9 6 H 0.000000 7 H 4.203054 0.000000 8 O 2.330484 2.401784 0.000000 9 O 3.412640 2.087695 2.333141 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 -1.195764 -0.205395 0.195515 2 6 0 0.787557 0.858609 -0.009750 3 6 0 1.264536 -0.398051 0.050948 4 1 0 -1.683961 -0.703580 -0.827418 5 1 0 1.406520 1.670373 0.304848 6 1 0 2.220306 -0.861546 0.163747 7 1 0 -1.803463 -0.090572 1.102120 8 8 0 -0.065381 -1.232246 -0.099637 9 8 0 -0.594290 1.039040 -0.170810 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4911056 7.6299323 4.2292661 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.259666084683 -0.388140827628 0.369469100835 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.259666084683 -0.388140827628 0.369469100835 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.259666084683 -0.388140827628 0.369469100835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.259666084683 -0.388140827628 0.369469100835 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.488266384677 1.622536053228 -0.018425305089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.488266384677 1.622536053228 -0.018425305089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.488266384677 1.622536053228 -0.018425305089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.488266384677 1.622536053228 -0.018425305089 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.389626383511 -0.752208148683 0.096278516367 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 2.389626383511 -0.752208148683 0.096278516367 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 2.389626383511 -0.752208148683 0.096278516367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.389626383511 -0.752208148683 0.096278516367 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.182225911849 -1.329573507516 -1.563593807903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.182225911849 -1.329573507516 -1.563593807903 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.657937132261 3.156546579931 0.576079043983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 2.657937132261 3.156546579931 0.576079043983 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.195770992318 -1.628086104554 0.309437643602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.195770992318 -1.628086104554 0.309437643602 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.408050950597 -0.171156541900 2.082704604864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.408050950597 -0.171156541900 2.082704604864 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.123552651392 -2.328606776418 -0.188286221918 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.123552651392 -2.328606776418 -0.188286221918 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.123552651392 -2.328606776418 -0.188286221918 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.123552651392 -2.328606776418 -0.188286221918 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -1.123046269004 1.963500165485 -0.322783947734 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 -1.123046269004 1.963500165485 -0.322783947734 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 -1.123046269004 1.963500165485 -0.322783947734 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -1.123046269004 1.963500165485 -0.322783947734 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 170.8145685569 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= 2.98D-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=7023223. 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) = -267.035737946 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0107 ********************************************************************** 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 -- -19.18912 -19.16329 -10.30838 -10.24798 -10.24200 Alpha occ. eigenvalues -- -1.07924 -0.95817 -0.76551 -0.65006 -0.59133 Alpha occ. eigenvalues -- -0.52134 -0.49510 -0.46499 -0.42513 -0.37326 Alpha occ. eigenvalues -- -0.33892 -0.33170 -0.30152 -0.21079 Alpha virt. eigenvalues -- 0.00945 0.05029 0.08294 0.09564 0.12482 Alpha virt. eigenvalues -- 0.13168 0.16219 0.19526 0.28002 0.36522 Alpha virt. eigenvalues -- 0.48583 0.51160 0.51822 0.54051 0.57127 Alpha virt. eigenvalues -- 0.61726 0.62203 0.68523 0.70413 0.76714 Alpha virt. eigenvalues -- 0.80446 0.83239 0.88121 0.89578 0.95103 Alpha virt. eigenvalues -- 1.00231 1.03425 1.07169 1.07954 1.12567 Alpha virt. eigenvalues -- 1.15043 1.27521 1.40237 1.40562 1.51549 Alpha virt. eigenvalues -- 1.54143 1.57258 1.68447 1.71052 1.74208 Alpha virt. eigenvalues -- 1.79048 1.84535 1.90239 1.94886 1.99307 Alpha virt. eigenvalues -- 2.07051 2.10282 2.18737 2.23390 2.32683 Alpha virt. eigenvalues -- 2.36995 2.44448 2.51546 2.55815 2.69132 Alpha virt. eigenvalues -- 2.74621 2.79166 2.88833 3.01798 3.77269 Alpha virt. eigenvalues -- 3.99567 4.12837 4.25137 4.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18912 -19.16329 -10.30838 -10.24798 -10.24200 1 1 C 1S 0.00002 0.00001 0.99312 -0.00001 0.00000 2 2S 0.00024 -0.00006 0.04783 -0.00040 -0.00026 3 2PX 0.00013 0.00018 0.00083 0.00009 0.00000 4 2PY 0.00031 -0.00016 0.00045 0.00004 0.00007 5 2PZ -0.00013 -0.00005 -0.00012 -0.00006 -0.00003 6 3S -0.00189 -0.00121 -0.01271 0.00182 0.00127 7 3PX -0.00046 -0.00066 -0.00120 0.00128 0.00063 8 3PY -0.00078 0.00050 0.00003 0.00012 0.00013 9 3PZ 0.00052 0.00022 0.00106 -0.00013 -0.00017 10 4XX 0.00010 0.00027 -0.00876 0.00018 0.00006 11 4YY 0.00028 0.00024 -0.00868 0.00001 -0.00002 12 4ZZ 0.00005 0.00010 -0.00862 -0.00012 -0.00011 13 4XY 0.00011 -0.00020 0.00013 0.00009 0.00000 14 4XZ -0.00001 -0.00004 -0.00018 -0.00006 -0.00002 15 4YZ -0.00010 0.00005 -0.00002 0.00002 -0.00002 16 2 C 1S -0.00001 -0.00001 -0.00010 0.99052 -0.06718 17 2S 0.00022 0.00006 -0.00042 0.04863 -0.00386 18 2PX -0.00037 0.00004 -0.00008 -0.00110 -0.00005 19 2PY 0.00007 0.00001 0.00009 0.00003 0.00038 20 2PZ -0.00007 -0.00001 -0.00001 0.00007 0.00001 21 3S -0.00180 0.00058 0.00157 -0.01125 0.00611 22 3PX 0.00157 -0.00043 -0.00123 -0.00109 0.00066 23 3PY -0.00014 -0.00024 -0.00122 0.00149 -0.00252 24 3PZ 0.00028 -0.00001 0.00003 -0.00061 0.00002 25 4XX 0.00018 -0.00004 0.00019 -0.00880 0.00042 26 4YY 0.00003 -0.00010 0.00001 -0.00915 0.00034 27 4ZZ 0.00000 -0.00003 -0.00016 -0.00956 0.00050 28 4XY -0.00009 -0.00003 0.00007 -0.00006 -0.00002 29 4XZ 0.00002 -0.00002 -0.00005 0.00016 -0.00001 30 4YZ -0.00003 -0.00002 -0.00005 0.00007 0.00001 31 3 C 1S -0.00001 0.00002 -0.00009 0.06674 0.99057 32 2S 0.00005 -0.00006 -0.00022 0.00278 0.04835 33 2PX 0.00006 -0.00018 0.00013 0.00007 -0.00037 34 2PY -0.00001 -0.00014 -0.00007 -0.00032 -0.00023 35 2PZ 0.00000 -0.00004 -0.00001 0.00004 -0.00008 36 3S 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0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 70 2S 0.00000 -0.00001 0.00000 0.00030 0.00020 71 2PX 0.00000 -0.00001 0.00000 -0.00024 -0.00001 72 2PY 0.00000 -0.00006 0.00000 -0.00048 -0.00048 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 3S 0.00026 -0.00166 -0.00002 0.00653 0.00225 75 3PX -0.00001 -0.00052 0.00001 -0.00176 0.00008 76 3PY -0.00031 -0.00558 -0.00002 -0.00050 -0.00171 77 3PZ 0.00000 -0.00005 0.00023 -0.00005 0.00004 78 4XX 0.00000 0.00000 0.00000 -0.00006 -0.00002 79 4YY 0.00000 0.00002 0.00000 -0.00019 -0.00005 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 4XY 0.00000 0.00000 0.00000 -0.00004 -0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.30069 62 3PZ 0.00000 0.42678 63 4XX 0.00000 0.00000 0.00086 64 4YY 0.00000 0.00000 0.00007 0.00251 65 4ZZ 0.00000 0.00000 0.00004 0.00001 0.00088 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00066 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00054 0.00001 0.00000 0.00000 0.00000 72 2PY -0.00503 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00004 0.00025 0.00000 0.00000 0.00000 74 3S -0.00970 -0.00014 -0.00003 -0.00036 0.00001 75 3PX -0.00264 0.00005 0.00000 0.00000 0.00001 76 3PY -0.02339 -0.00007 -0.00020 -0.00017 0.00001 77 3PZ -0.00020 0.00250 0.00001 -0.00001 0.00000 78 4XX -0.00019 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00034 0.00000 0.00000 0.00002 0.00000 80 4ZZ 0.00009 0.00000 0.00000 0.00000 0.00000 81 4XY -0.00005 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00001 0.00005 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00144 67 4XZ 0.00000 0.00036 68 4YZ 0.00000 0.00000 0.00114 69 9 O 1S 0.00000 0.00000 0.00000 2.07565 70 2S 0.00000 0.00000 0.00000 -0.04184 0.50847 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00004 0.00000 0.00000 -0.04078 0.45147 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00006 0.00000 0.00001 0.00000 0.00000 77 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00058 0.00102 79 4YY 0.00000 0.00000 0.00000 -0.00045 -0.00352 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00587 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.54999 72 2PY 0.00000 0.66702 73 2PZ 0.00000 0.00000 0.80548 74 3S 0.00000 0.00000 0.00000 0.74580 75 3PX 0.14965 0.00000 0.00000 0.00000 0.16588 76 3PY 0.00000 0.20692 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.28433 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00018 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01009 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00865 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 0.25904 77 3PZ 0.00000 0.40406 78 4XX 0.00000 0.00000 0.00129 79 4YY 0.00000 0.00000 -0.00008 0.00243 80 4ZZ 0.00000 0.00000 -0.00004 -0.00004 0.00084 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 0.00148 82 4XZ 0.00000 0.00088 83 4YZ 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70899 3 2PX 0.61779 4 2PY 0.52225 5 2PZ 0.73983 6 3S 0.54775 7 3PX 0.20105 8 3PY 0.11764 9 3PZ 0.30750 10 4XX -0.00192 11 4YY 0.00305 12 4ZZ 0.00814 13 4XY 0.01963 14 4XZ 0.01616 15 4YZ 0.01284 16 2 C 1S 1.99168 17 2S 0.70739 18 2PX 0.60886 19 2PY 0.79163 20 2PZ 0.61893 21 3S 0.45577 22 3PX 0.11000 23 3PY 0.20300 24 3PZ 0.40538 25 4XX 0.01201 26 4YY 0.00685 27 4ZZ -0.02447 28 4XY 0.01848 29 4XZ 0.01230 30 4YZ 0.00726 31 3 C 1S 1.99174 32 2S 0.71582 33 2PX 0.63809 34 2PY 0.68364 35 2PZ 0.63484 36 3S 0.51152 37 3PX 0.15084 38 3PY 0.15353 39 3PZ 0.45757 40 4XX 0.01570 41 4YY -0.00017 42 4ZZ -0.02485 43 4XY 0.01505 44 4XZ 0.00342 45 4YZ 0.00752 46 4 H 1S 0.48324 47 2S 0.35441 48 5 H 1S 0.53104 49 2S 0.30713 50 6 H 1S 0.52217 51 2S 0.29280 52 7 H 1S 0.52986 53 2S 0.30592 54 8 O 1S 1.99283 55 2S 0.91732 56 2PX 0.73561 57 2PY 0.94448 58 2PZ 1.11076 59 3S 1.06950 60 3PX 0.43970 61 3PY 0.59837 62 3PZ 0.71829 63 4XX 0.00927 64 4YY -0.00477 65 4ZZ -0.01979 66 4XY 0.00994 67 4XZ 0.00317 68 4YZ 0.00318 69 9 O 1S 1.99239 70 2S 0.90412 71 2PX 0.82908 72 2PY 0.96126 73 2PZ 1.10901 74 3S 0.99856 75 3PX 0.43414 76 3PY 0.53510 77 3PZ 0.67454 78 4XX 0.01108 79 4YY 0.00111 80 4ZZ -0.01358 81 4XY 0.00703 82 4XZ 0.00522 83 4YZ 0.00445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799290 -0.059166 -0.035423 0.361039 0.006616 0.003289 2 C -0.059166 4.825654 0.601851 0.004074 0.359332 -0.039625 3 C -0.035423 0.601851 4.919782 0.007335 -0.051707 0.364606 4 H 0.361039 0.004074 0.007335 0.601441 -0.000326 -0.000244 5 H 0.006616 0.359332 -0.051707 -0.000326 0.554867 0.001880 6 H 0.003289 -0.039625 0.364606 -0.000244 0.001880 0.503271 7 H 0.310302 0.006213 0.000271 -0.042733 0.000324 0.000067 8 O 0.190025 -0.042177 0.189408 -0.059227 0.003594 -0.020100 9 O 0.236752 0.268925 -0.041883 -0.033707 -0.036410 0.001830 7 8 9 1 C 0.310302 0.190025 0.236752 2 C 0.006213 -0.042177 0.268925 3 C 0.000271 0.189408 -0.041883 4 H -0.042733 -0.059227 -0.033707 5 H 0.000324 0.003594 -0.036410 6 H 0.000067 -0.020100 0.001830 7 H 0.628133 -0.017425 -0.049371 8 O -0.017425 8.327660 -0.043902 9 O -0.049371 -0.043902 8.151288 Mulliken charges: 1 1 C 0.187274 2 C 0.074918 3 C 0.045760 4 H 0.162349 5 H 0.161830 6 H 0.185027 7 H 0.164220 8 O -0.527856 9 O -0.453522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.513842 2 C 0.236748 3 C 0.230788 8 O -0.527856 9 O -0.453522 Electronic spatial extent (au): = 314.7683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7300 Y= 0.5871 Z= 1.0751 Tot= 1.4260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5102 YY= -31.6084 ZZ= -29.3082 XY= 1.0950 XZ= -0.2864 YZ= 0.7108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2987 YY= -3.7995 ZZ= -1.4992 XY= 1.0950 XZ= -0.2864 YZ= 0.7108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3976 YYY= 4.2360 ZZZ= -0.3948 XYY= 4.4072 XXY= -3.6334 XXZ= 2.7274 XZZ= -3.8377 YZZ= -0.3390 YYZ= 0.6566 XYZ= -0.2562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.9899 YYYY= -159.3628 ZZZZ= -37.7276 XXXY= -7.3630 XXXZ= 0.3989 YYYX= 2.1345 YYYZ= 1.4707 ZZZX= -0.5183 ZZZY= 0.5070 XXYY= -53.1205 XXZZ= -38.9582 YYZZ= -32.7277 XXYZ= 1.6053 YYXZ= 1.4548 ZZXY= -0.0179 N-N= 1.708145685569D+02 E-N=-9.663949897210D+02 KE= 2.642114036276D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.189123 29.027586 2 O -19.163291 29.033412 3 O -10.308377 15.892878 4 O -10.247978 15.881545 5 O -10.241997 15.884841 6 O -1.079240 2.378555 7 O -0.958169 2.709371 8 O -0.765512 1.725503 9 O -0.650065 1.875062 10 O -0.591332 1.599796 11 O -0.521345 1.389791 12 O -0.495104 1.284914 13 O -0.464994 1.753065 14 O -0.425134 1.622727 15 O -0.373256 2.069713 16 O -0.338924 2.244351 17 O -0.331703 1.661349 18 O -0.301519 2.083880 19 O -0.210789 1.987362 20 V 0.009453 1.636860 21 V 0.050295 1.890394 22 V 0.082945 1.948272 23 V 0.095637 1.566582 24 V 0.124824 1.731189 25 V 0.131679 1.103486 26 V 0.162190 1.381467 27 V 0.195261 2.063791 28 V 0.280023 2.216521 29 V 0.365222 1.849236 30 V 0.485834 1.789530 31 V 0.511604 2.126110 32 V 0.518220 2.165568 33 V 0.540507 2.425148 34 V 0.571270 1.808650 35 V 0.617261 2.495521 36 V 0.622026 2.172848 37 V 0.685230 2.054309 38 V 0.704126 2.210477 39 V 0.767142 2.420991 40 V 0.804459 2.517040 41 V 0.832390 2.684382 42 V 0.881210 2.525580 43 V 0.895781 2.635303 44 V 0.951027 2.976460 45 V 1.002309 2.657383 46 V 1.034247 2.490504 47 V 1.071690 2.652159 48 V 1.079537 2.950012 49 V 1.125668 2.870903 50 V 1.150428 3.017152 51 V 1.275213 3.186317 52 V 1.402365 2.590284 53 V 1.405624 2.726057 54 V 1.515495 2.873338 55 V 1.541434 2.669386 56 V 1.572581 2.806118 57 V 1.684470 2.777280 58 V 1.710516 2.983844 59 V 1.742081 3.125237 60 V 1.790480 3.250042 61 V 1.845349 3.364251 62 V 1.902392 3.281554 63 V 1.948862 3.325970 64 V 1.993068 3.731091 65 V 2.070509 3.620294 66 V 2.102816 3.533680 67 V 2.187372 3.493342 68 V 2.233902 3.496440 69 V 2.326825 3.628220 70 V 2.369947 3.687737 71 V 2.444484 3.722808 72 V 2.515463 4.160043 73 V 2.558153 4.109217 74 V 2.691318 4.590876 75 V 2.746209 4.367660 76 V 2.791658 4.496684 77 V 2.888329 4.613534 78 V 3.017976 4.743568 79 V 3.772694 10.284112 80 V 3.995670 10.794709 81 V 4.128373 10.187513 82 V 4.251366 10.161971 83 V 4.331789 9.982760 Total kinetic energy from orbitals= 2.642114036276D+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 -0.002524402 -0.050026580 0.129731419 2 6 -0.010250366 -0.023495290 -0.008719312 3 6 0.101148527 0.026311022 -0.004521966 4 1 -0.005034109 0.039628192 -0.061556216 5 1 -0.001564660 0.021425951 0.007768942 6 1 -0.001594519 -0.007069046 -0.000745035 7 1 -0.007994959 -0.016512851 -0.005140353 8 8 -0.051157073 0.019447804 -0.040011326 9 8 -0.021028439 -0.009709203 -0.016806150 ------------------------------------------------------------------- Cartesian Forces: Max 0.129731419 RMS 0.039793023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061655847 RMS 0.022414972 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 --- 0.00899 0.01974 0.02086 0.02605 0.06695 Eigenvalues --- 0.09726 0.10778 0.12369 0.15605 0.16000 Eigenvalues --- 0.21919 0.22080 0.23070 0.25142 0.26617 Eigenvalues --- 0.33965 0.37459 0.37459 0.39209 0.43313 Eigenvalues --- 0.53505 RFO step: Lambda=-7.46695974D-02 EMin= 8.98709805D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.06388206 RMS(Int)= 0.00408123 Iteration 2 RMS(Cart)= 0.00405715 RMS(Int)= 0.00144238 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00144228 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00144228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33969 -0.06166 0.00000 -0.12942 -0.12942 2.21027 R2 2.07390 -0.00215 0.00000 -0.00321 -0.00321 2.07068 R3 2.93930 -0.03492 0.00000 -0.06191 -0.06191 2.87739 R4 2.70210 -0.00399 0.00000 -0.00390 -0.00386 2.69824 R5 2.54264 -0.02211 0.00000 -0.02257 -0.02263 2.52001 R6 2.01860 0.01226 0.00000 0.01693 0.01693 2.03553 R7 2.65101 -0.02759 0.00000 -0.03453 -0.03473 2.61628 R8 2.01860 0.00568 0.00000 0.00785 0.00785 2.02645 R9 2.98028 -0.06012 0.00000 -0.11097 -0.11077 2.86951 A1 2.10166 -0.01697 0.00000 -0.04792 -0.04560 2.05607 A2 1.43452 0.04200 0.00000 0.15920 0.15894 1.59345 A3 1.88009 0.00724 0.00000 0.02587 0.02207 1.90216 A4 2.25010 -0.03016 0.00000 -0.10608 -0.10709 2.14301 A5 1.93211 -0.00215 0.00000 -0.01913 -0.02151 1.91060 A6 1.79286 0.01223 0.00000 0.03481 0.03272 1.82558 A7 2.08410 0.02362 0.00000 0.06298 0.06322 2.14732 A8 2.06518 -0.01866 0.00000 -0.04309 -0.04327 2.02191 A9 2.10231 -0.00612 0.00000 -0.02012 -0.02002 2.08229 A10 2.38503 -0.01099 0.00000 -0.02088 -0.02097 2.36406 A11 1.76274 0.03106 0.00000 0.06576 0.06582 1.82857 A12 2.13541 -0.02007 0.00000 -0.04488 -0.04496 2.09044 A13 1.81886 -0.01194 0.00000 -0.02128 -0.02111 1.79775 A14 1.84730 -0.00389 0.00000 -0.00237 -0.00240 1.84490 D1 2.32499 0.00049 0.00000 0.00551 0.01079 2.33578 D2 -1.80971 0.00361 0.00000 0.04226 0.03908 -1.77063 D3 0.46622 -0.01422 0.00000 -0.04946 -0.05046 0.41576 D4 -1.96082 -0.03606 0.00000 -0.12814 -0.12879 -2.08961 D5 1.99153 -0.01766 0.00000 -0.07019 -0.06955 1.92198 D6 -0.46416 0.01403 0.00000 0.05789 0.05995 -0.40421 D7 -0.26608 -0.00042 0.00000 0.00908 0.00918 -0.25690 D8 2.87550 0.00068 0.00000 0.02578 0.02609 2.90159 D9 3.14153 0.00538 0.00000 0.01331 0.01328 -3.12838 D10 -0.00007 0.00648 0.00000 0.03000 0.03019 0.03012 D11 0.31632 -0.01805 0.00000 -0.06970 -0.06857 0.24775 D12 -2.55638 -0.01684 0.00000 -0.07847 -0.07801 -2.63439 D13 -0.28763 0.00395 0.00000 0.01298 0.01296 -0.27468 D14 2.85395 0.00484 0.00000 0.02655 0.02662 2.88057 Item Value Threshold Converged? Maximum Force 0.061656 0.000450 NO RMS Force 0.022415 0.000300 NO Maximum Displacement 0.162822 0.001800 NO RMS Displacement 0.063041 0.001200 NO Predicted change in Energy=-3.687298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111263 0.047286 -0.367550 2 6 0 -1.007768 0.678255 0.002979 3 6 0 -1.139730 -0.648322 -0.030071 4 1 0 1.864598 -0.176873 0.498625 5 1 0 -1.817611 1.354476 -0.214156 6 1 0 -1.963928 -1.334029 -0.050996 7 1 0 1.520454 0.216040 -1.369933 8 8 0 0.282712 -1.179426 -0.010981 9 8 0 0.291777 1.155694 0.004767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241809 0.000000 3 C 2.380070 1.333534 0.000000 4 H 1.169623 3.037662 3.086708 0.000000 5 H 3.211010 1.077158 2.122407 4.051142 0.000000 6 H 3.386006 2.228552 1.072350 4.037165 2.697423 7 H 1.095758 2.913835 3.101440 1.940186 3.711407 8 O 1.522650 2.261971 1.518478 1.940921 3.297468 9 O 1.427846 1.384474 2.303236 2.119762 2.130015 6 7 8 9 6 H 0.000000 7 H 4.035248 0.000000 8 O 2.252308 2.307830 0.000000 9 O 3.360065 2.069395 2.335190 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 -1.174398 -0.162814 0.163115 2 6 0 0.830940 0.823561 -0.014054 3 6 0 1.184027 -0.460967 0.046193 4 1 0 -1.793169 -0.508359 -0.767337 5 1 0 1.489100 1.627392 0.270465 6 1 0 2.107608 -0.995494 0.152090 7 1 0 -1.699155 -0.071621 1.120716 8 8 0 -0.118436 -1.227722 -0.100282 9 8 0 -0.525039 1.071397 -0.143150 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4991536 8.0650400 4.3353460 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 173.1222512072 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= 2.71D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.005525 -0.004099 0.026857 Ang= -3.18 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=7023223. 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) = -267.075399523 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0101 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 -0.004111510 -0.038642082 0.091690531 2 6 -0.014532211 -0.009333411 -0.012214793 3 6 0.074613675 0.003573441 -0.000534867 4 1 -0.006885736 0.024429866 -0.042176480 5 1 0.001746784 0.011788190 0.008773001 6 1 -0.000365902 -0.003977766 0.000004203 7 1 -0.004673680 -0.013654087 -0.004071013 8 8 -0.038166430 0.028821455 -0.032277373 9 8 -0.007624990 -0.003005607 -0.009193208 ------------------------------------------------------------------- Cartesian Forces: Max 0.091690531 RMS 0.028744575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049908020 RMS 0.015957875 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= -3.97D-02 DEPred=-3.69D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0900D+00 Trust test= 1.08D+00 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00870 0.01965 0.02076 0.02609 0.07714 Eigenvalues --- 0.09350 0.10437 0.11583 0.15178 0.15979 Eigenvalues --- 0.17418 0.22116 0.23194 0.24616 0.27073 Eigenvalues --- 0.33989 0.37456 0.37733 0.39228 0.44264 Eigenvalues --- 0.54293 RFO step: Lambda=-1.11833386D-02 EMin= 8.70273175D-03 Quartic linear search produced a step of 1.64795. Iteration 1 RMS(Cart)= 0.10265150 RMS(Int)= 0.02342938 Iteration 2 RMS(Cart)= 0.02431938 RMS(Int)= 0.00642752 Iteration 3 RMS(Cart)= 0.00016688 RMS(Int)= 0.00642598 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00642598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21027 -0.04035 -0.21328 -0.02255 -0.23583 1.97444 R2 2.07068 -0.00012 -0.00529 0.00875 0.00346 2.07414 R3 2.87739 -0.03284 -0.10202 -0.10989 -0.21308 2.66431 R4 2.69824 -0.00162 -0.00636 0.00380 -0.00253 2.69571 R5 2.52001 -0.00759 -0.03729 0.02561 -0.01099 2.50902 R6 2.03553 0.00432 0.02790 -0.02046 0.00745 2.04298 R7 2.61628 -0.01242 -0.05724 0.02329 -0.03402 2.58225 R8 2.02645 0.00282 0.01293 -0.00385 0.00908 2.03553 R9 2.86951 -0.04991 -0.18255 -0.12969 -0.31166 2.55785 A1 2.05607 -0.01080 -0.07514 -0.01824 -0.08310 1.97296 A2 1.59345 0.02844 0.26192 -0.01106 0.24868 1.84213 A3 1.90216 0.00216 0.03637 -0.02634 -0.00779 1.89437 A4 2.14301 -0.02362 -0.17647 -0.04618 -0.22141 1.92160 A5 1.91060 0.00069 -0.03544 0.07099 0.03197 1.94258 A6 1.82558 0.00847 0.05392 0.01797 0.06008 1.88566 A7 2.14732 0.01704 0.10418 0.02722 0.13091 2.27822 A8 2.02191 -0.01476 -0.07131 -0.02208 -0.09528 1.92663 A9 2.08229 -0.00256 -0.03299 0.01969 -0.01548 2.06682 A10 2.36406 -0.00674 -0.03456 -0.00261 -0.03734 2.32673 A11 1.82857 0.01927 0.10847 0.00512 0.11380 1.94237 A12 2.09044 -0.01254 -0.07410 -0.00233 -0.07677 2.01368 A13 1.79775 -0.00179 -0.03478 0.05639 0.01995 1.81770 A14 1.84490 -0.00576 -0.00396 -0.03106 -0.03631 1.80859 D1 2.33578 0.00229 0.01779 -0.08385 -0.04189 2.29389 D2 -1.77063 0.00000 0.06440 -0.13793 -0.08403 -1.85466 D3 0.41576 -0.00908 -0.08316 -0.05544 -0.14570 0.27005 D4 -2.08961 -0.02409 -0.21225 0.04579 -0.16612 -2.25573 D5 1.92198 -0.01220 -0.11462 0.03617 -0.07655 1.84543 D6 -0.40421 0.01103 0.09880 0.03244 0.13792 -0.26628 D7 -0.25690 0.00054 0.01512 0.04272 0.06070 -0.19620 D8 2.90159 0.00148 0.04299 0.02958 0.07687 2.97846 D9 -3.12838 0.00245 0.02188 -0.06348 -0.04087 3.11393 D10 0.03012 0.00339 0.04975 -0.07663 -0.02471 0.00541 D11 0.24775 -0.01183 -0.11299 0.02438 -0.08569 0.16206 D12 -2.63439 -0.01331 -0.12855 -0.07919 -0.19967 -2.83405 D13 -0.27468 0.00292 0.02135 0.07725 0.10200 -0.17268 D14 2.88057 0.00367 0.04387 0.06665 0.11497 2.99554 Item Value Threshold Converged? Maximum Force 0.049908 0.000450 NO RMS Force 0.015958 0.000300 NO Maximum Displacement 0.364379 0.001800 NO RMS Displacement 0.117831 0.001200 NO Predicted change in Energy=-4.244137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053641 0.002607 -0.276746 2 6 0 -1.012363 0.699540 -0.018997 3 6 0 -1.024283 -0.626743 -0.079547 4 1 0 1.801588 -0.075974 0.448561 5 1 0 -1.816186 1.414883 -0.123533 6 1 0 -1.814338 -1.358833 -0.090513 7 1 0 1.448554 0.023219 -1.300619 8 8 0 0.232428 -1.129231 -0.096875 9 8 0 0.272727 1.163634 0.000953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.195568 0.000000 3 C 2.180077 1.327717 0.000000 4 H 1.044829 2.956070 2.927078 0.000000 5 H 3.202172 1.081099 2.190269 3.954520 0.000000 6 H 3.180173 2.210243 1.077155 3.874435 2.773913 7 H 1.097588 2.855884 2.833441 1.787205 3.739089 8 O 1.409893 2.213588 1.353557 1.967005 3.266503 9 O 1.426510 1.366469 2.212276 2.018514 2.107648 6 7 8 9 6 H 0.000000 7 H 3.744447 0.000000 8 O 2.059614 2.063032 0.000000 9 O 3.275217 2.092178 2.295305 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 -1.118727 0.088263 0.085242 2 6 0 1.018473 0.585184 0.007980 3 6 0 0.898056 -0.737007 0.020037 4 1 0 -1.812147 0.105423 -0.696130 5 1 0 1.876800 1.214273 0.198495 6 1 0 1.610798 -1.543511 0.062623 7 1 0 -1.588168 0.117408 1.076944 8 8 0 -0.398682 -1.113280 -0.074850 9 8 0 -0.210580 1.174251 -0.090336 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3004260 8.6241707 4.6397145 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 179.7520198495 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: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991088 -0.013580 -0.001641 0.132507 Ang= -15.31 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=7023223. 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) = -267.104911108 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0077 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 -0.008004517 0.003695714 -0.008744499 2 6 -0.022026777 -0.000687835 -0.007819332 3 6 -0.025587927 -0.002310644 -0.000443098 4 1 0.033414176 0.002676597 0.019422762 5 1 0.001810812 0.000706297 0.005608740 6 1 -0.003932204 0.001759419 -0.000139132 7 1 0.000655693 0.002506607 -0.003548818 8 8 0.010583163 -0.015228508 -0.000890263 9 8 0.013087580 0.006882353 -0.003446360 ------------------------------------------------------------------- Cartesian Forces: Max 0.033414176 RMS 0.011402624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037201316 RMS 0.009838865 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.95D-02 DEPred=-4.24D-02 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 8.4853D-01 2.1957D+00 Trust test= 6.95D-01 RLast= 7.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00757 0.01898 0.02056 0.02561 0.07881 Eigenvalues --- 0.09681 0.10963 0.11889 0.15603 0.16043 Eigenvalues --- 0.21437 0.23068 0.24806 0.27089 0.28025 Eigenvalues --- 0.34042 0.37465 0.37727 0.39204 0.46115 Eigenvalues --- 0.54327 RFO step: Lambda=-1.15944540D-02 EMin= 7.56748190D-03 Quartic linear search produced a step of -0.15642. Iteration 1 RMS(Cart)= 0.05657176 RMS(Int)= 0.00230786 Iteration 2 RMS(Cart)= 0.00208261 RMS(Int)= 0.00076797 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00076796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97444 0.03720 0.03689 0.08834 0.12522 2.09967 R2 2.07414 0.00359 -0.00054 0.00938 0.00884 2.08298 R3 2.66431 0.01899 0.03333 0.01330 0.04651 2.71082 R4 2.69571 0.00532 0.00040 0.01012 0.01053 2.70624 R5 2.50902 0.00469 0.00172 0.00716 0.00895 2.51797 R6 2.04298 -0.00142 -0.00116 -0.00283 -0.00400 2.03898 R7 2.58225 0.02150 0.00532 0.03534 0.04082 2.62307 R8 2.03553 0.00169 -0.00142 0.00484 0.00341 2.03894 R9 2.55785 0.02809 0.04875 0.02774 0.07638 2.63423 A1 1.97296 -0.00410 0.01300 -0.04580 -0.03352 1.93944 A2 1.84213 0.01110 -0.03890 0.14707 0.10752 1.94965 A3 1.89437 0.00217 0.00122 0.02900 0.03042 1.92479 A4 1.92160 0.00123 0.03463 -0.07122 -0.03847 1.88313 A5 1.94258 -0.00301 -0.00500 -0.03988 -0.04612 1.89646 A6 1.88566 -0.00692 -0.00940 -0.00797 -0.01770 1.86796 A7 2.27822 0.00244 -0.02048 0.04227 0.01978 2.29800 A8 1.92663 -0.00023 0.01490 -0.01232 0.00159 1.92822 A9 2.06682 -0.00190 0.00242 -0.01127 -0.01087 2.05595 A10 2.32673 -0.00127 0.00584 -0.01734 -0.01206 2.31466 A11 1.94237 -0.00545 -0.01780 0.00274 -0.01498 1.92739 A12 2.01368 0.00670 0.01201 0.01323 0.02465 2.03833 A13 1.81770 0.00509 -0.00312 0.01900 0.01622 1.83392 A14 1.80859 0.00855 0.00568 0.02455 0.03122 1.83982 D1 2.29389 0.00148 0.00655 0.02197 0.02759 2.32148 D2 -1.85466 0.00400 0.01314 0.01648 0.02958 -1.82508 D3 0.27005 -0.00331 0.02279 -0.08087 -0.05701 0.21304 D4 -2.25573 -0.00688 0.02598 -0.10467 -0.07911 -2.33484 D5 1.84543 -0.00115 0.01197 -0.03980 -0.02681 1.81862 D6 -0.26628 0.00367 -0.02157 0.07794 0.05560 -0.21068 D7 -0.19620 0.00200 -0.00950 0.07499 0.06579 -0.13041 D8 2.97846 0.00296 -0.01202 0.13015 0.11798 3.09644 D9 3.11393 0.00004 0.00639 -0.05846 -0.05215 3.06178 D10 0.00541 0.00100 0.00386 -0.00330 0.00004 0.00545 D11 0.16206 -0.00181 0.01340 -0.04519 -0.03223 0.12983 D12 -2.83405 -0.00395 0.03123 -0.16629 -0.13498 -2.96904 D13 -0.17268 0.00124 -0.01596 0.05120 0.03481 -0.13787 D14 2.99554 0.00213 -0.01798 0.09622 0.07843 3.07398 Item Value Threshold Converged? Maximum Force 0.037201 0.000450 NO RMS Force 0.009839 0.000300 NO Maximum Displacement 0.226209 0.001800 NO RMS Displacement 0.056295 0.001200 NO Predicted change in Energy=-7.138932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082089 -0.004817 -0.251531 2 6 0 -1.041634 0.692850 -0.058275 3 6 0 -1.067378 -0.638303 -0.111202 4 1 0 1.921292 -0.029105 0.476260 5 1 0 -1.832361 1.426798 -0.074927 6 1 0 -1.873158 -1.355230 -0.081306 7 1 0 1.455920 0.018582 -1.288202 8 8 0 0.229172 -1.150260 -0.116268 9 8 0 0.267825 1.152587 -0.031864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243721 0.000000 3 C 2.245262 1.332453 0.000000 4 H 1.111095 3.096107 3.106184 0.000000 5 H 3.251880 1.078983 2.202534 4.063665 0.000000 6 H 3.253625 2.210564 1.078962 4.057997 2.782334 7 H 1.102264 2.864460 2.860744 1.825424 3.777286 8 O 1.434504 2.239501 1.393975 2.114557 3.300432 9 O 1.432083 1.388070 2.235251 2.094884 2.118449 6 7 8 9 6 H 0.000000 7 H 3.798252 0.000000 8 O 2.112587 2.060226 0.000000 9 O 3.297786 2.067830 2.304717 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 -1.153791 -0.001254 0.062689 2 6 0 0.986765 0.669498 0.013740 3 6 0 0.991388 -0.662918 0.022568 4 1 0 -1.950376 0.011709 -0.711789 5 1 0 1.785139 1.390153 0.100114 6 1 0 1.787762 -1.390841 0.013822 7 1 0 -1.585781 -0.006613 1.076760 8 8 0 -0.310166 -1.154624 -0.063156 9 8 0 -0.312699 1.150078 -0.070955 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8286856 8.5780132 4.4967707 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 177.0705242407 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= 2.27D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999112 -0.000676 -0.003000 -0.042028 Ang= -4.83 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=7023223. 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) = -267.109613043 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0090 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 -0.003983773 0.000095179 -0.002101789 2 6 0.000858889 -0.006190671 -0.003854151 3 6 0.004995750 0.002691289 0.001792389 4 1 -0.009330043 -0.001290638 -0.005251457 5 1 0.001576222 0.001047063 0.002319262 6 1 0.000615450 0.000136436 -0.001369712 7 1 0.003401472 0.000650445 0.001007869 8 8 0.000264754 0.000520130 0.005110142 9 8 0.001601277 0.002340768 0.002347447 ------------------------------------------------------------------- Cartesian Forces: Max 0.009330043 RMS 0.003278269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010458506 RMS 0.002811891 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.70D-03 DEPred=-7.14D-03 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 1.4270D+00 9.8792D-01 Trust test= 6.59D-01 RLast= 3.29D-01 DXMaxT set to 9.88D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00726 0.01859 0.02047 0.02443 0.08641 Eigenvalues --- 0.09669 0.11035 0.11594 0.15670 0.16013 Eigenvalues --- 0.21360 0.23024 0.24804 0.27111 0.33641 Eigenvalues --- 0.34490 0.37502 0.37779 0.39625 0.47096 Eigenvalues --- 0.55097 RFO step: Lambda=-6.60001829D-04 EMin= 7.26013679D-03 Quartic linear search produced a step of -0.21881. Iteration 1 RMS(Cart)= 0.01817069 RMS(Int)= 0.00045974 Iteration 2 RMS(Cart)= 0.00043154 RMS(Int)= 0.00023034 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09967 -0.01046 -0.02740 -0.00011 -0.02751 2.07216 R2 2.08298 0.00022 -0.00193 0.00267 0.00074 2.08371 R3 2.71082 -0.00330 -0.01018 0.00708 -0.00306 2.70776 R4 2.70624 -0.00237 -0.00230 -0.00182 -0.00404 2.70221 R5 2.51797 -0.00275 -0.00196 -0.00178 -0.00381 2.51416 R6 2.03898 -0.00048 0.00087 -0.00170 -0.00082 2.03816 R7 2.62307 -0.00205 -0.00893 0.00741 -0.00150 2.62157 R8 2.03894 -0.00059 -0.00075 -0.00029 -0.00104 2.03791 R9 2.63423 -0.00460 -0.01671 0.01210 -0.00469 2.62954 A1 1.93944 -0.00064 0.00733 -0.01384 -0.00636 1.93308 A2 1.94965 -0.00463 -0.02353 -0.01399 -0.03740 1.91225 A3 1.92479 -0.00209 -0.00666 -0.01097 -0.01742 1.90736 A4 1.88313 0.00253 0.00842 0.02694 0.03539 1.91852 A5 1.89646 0.00134 0.01009 0.00953 0.01947 1.91593 A6 1.86796 0.00387 0.00387 0.00430 0.00782 1.87578 A7 2.29800 0.00134 -0.00433 0.01046 0.00672 2.30472 A8 1.92822 0.00145 -0.00035 0.00552 0.00517 1.93340 A9 2.05595 -0.00271 0.00238 -0.01439 -0.01142 2.04453 A10 2.31466 -0.00029 0.00264 -0.00215 0.00080 2.31547 A11 1.92739 0.00129 0.00328 -0.00311 -0.00022 1.92716 A12 2.03833 -0.00102 -0.00539 0.00425 -0.00082 2.03750 A13 1.83392 -0.00292 -0.00355 -0.00939 -0.01348 1.82044 A14 1.83982 -0.00436 -0.00683 -0.00807 -0.01530 1.82452 D1 2.32148 -0.00010 -0.00604 0.02915 0.02302 2.34450 D2 -1.82508 -0.00214 -0.00647 0.02119 0.01446 -1.81062 D3 0.21304 0.00271 0.01247 0.04816 0.06079 0.27383 D4 -2.33484 0.00183 0.01731 -0.01297 0.00427 -2.33057 D5 1.81862 0.00307 0.00587 0.00490 0.01073 1.82935 D6 -0.21068 -0.00262 -0.01217 -0.03378 -0.04607 -0.25676 D7 -0.13041 0.00150 -0.01439 0.05005 0.03554 -0.09488 D8 3.09644 0.00174 -0.02581 0.06505 0.03918 3.13562 D9 3.06178 -0.00038 0.01141 0.01063 0.02213 3.08390 D10 0.00545 -0.00014 -0.00001 0.02563 0.02577 0.03122 D11 0.12983 0.00146 0.00705 0.00561 0.01267 0.14250 D12 -2.96904 -0.00024 0.02954 -0.02838 0.00098 -2.96806 D13 -0.13787 -0.00131 -0.00762 -0.04496 -0.05242 -0.19029 D14 3.07398 -0.00114 -0.01716 -0.03232 -0.04950 3.02448 Item Value Threshold Converged? Maximum Force 0.010459 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.070426 0.001800 NO RMS Displacement 0.018260 0.001200 NO Predicted change in Energy=-6.787059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071432 -0.003180 -0.263163 2 6 0 -1.036295 0.689990 -0.057852 3 6 0 -1.060947 -0.639154 -0.111065 4 1 0 1.893326 -0.028896 0.462251 5 1 0 -1.822793 1.427982 -0.065347 6 1 0 -1.866383 -1.356196 -0.101181 7 1 0 1.460964 0.015811 -1.294546 8 8 0 0.232845 -1.150360 -0.079000 9 8 0 0.269618 1.157106 -0.027414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228263 0.000000 3 C 2.230390 1.330438 0.000000 4 H 1.096538 3.061044 3.070641 0.000000 5 H 3.234795 1.078548 2.203532 4.026214 0.000000 6 H 3.238464 2.208575 1.078413 4.026735 2.784750 7 H 1.102654 2.867095 2.861755 1.809771 3.779976 8 O 1.432887 2.235633 1.391494 2.075532 3.297527 9 O 1.429947 1.387276 2.236952 2.069493 2.110213 6 7 8 9 6 H 0.000000 7 H 3.791802 0.000000 8 O 2.109412 2.084654 0.000000 9 O 3.299187 2.080260 2.308336 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 -1.143018 -0.012658 0.080047 2 6 0 0.974883 0.676773 0.014219 3 6 0 0.992893 -0.653376 0.035263 4 1 0 -1.921687 -0.016860 -0.691997 5 1 0 1.761589 1.411113 0.085670 6 1 0 1.795649 -1.373246 0.053806 7 1 0 -1.591443 -0.017857 1.087388 8 8 0 -0.298236 -1.158307 -0.084266 9 8 0 -0.325846 1.149859 -0.079740 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9175344 8.5469959 4.5194770 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 177.3994222750 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 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000314 0.000658 -0.005130 Ang= 0.59 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=7023223. 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) = -267.110299653 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297448 -0.001089171 0.003812508 2 6 -0.001446713 -0.001250561 -0.004249152 3 6 0.002070222 0.000341231 0.002868355 4 1 -0.000699664 -0.000508232 -0.001442098 5 1 0.000435112 0.000455351 0.001369974 6 1 -0.000055609 0.000183513 -0.000608182 7 1 -0.000739585 -0.000137456 -0.000374819 8 8 0.000585414 0.002323753 -0.001557508 9 8 0.000148271 -0.000318427 0.000180922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249152 RMS 0.001547882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002675939 RMS 0.000760789 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -6.87D-04 DEPred=-6.79D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.6615D+00 4.3350D-01 Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 9.88D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01950 0.02045 0.02263 0.09364 Eigenvalues --- 0.10622 0.10796 0.11863 0.15173 0.16010 Eigenvalues --- 0.21867 0.23157 0.24639 0.27700 0.31088 Eigenvalues --- 0.34085 0.37475 0.37729 0.39352 0.46590 Eigenvalues --- 0.54357 RFO step: Lambda=-2.76187720D-04 EMin= 7.61883951D-03 Quartic linear search produced a step of -0.02652. Iteration 1 RMS(Cart)= 0.00841014 RMS(Int)= 0.00024752 Iteration 2 RMS(Cart)= 0.00015161 RMS(Int)= 0.00019999 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07216 -0.00147 0.00073 -0.00762 -0.00689 2.06527 R2 2.08371 0.00009 -0.00002 0.00102 0.00100 2.08471 R3 2.70776 -0.00268 0.00008 -0.00959 -0.00959 2.69818 R4 2.70221 -0.00039 0.00011 -0.00153 -0.00144 2.70077 R5 2.51416 -0.00097 0.00010 -0.00221 -0.00205 2.51211 R6 2.03816 -0.00002 0.00002 -0.00044 -0.00042 2.03774 R7 2.62157 0.00004 0.00004 0.00144 0.00154 2.62311 R8 2.03791 -0.00009 0.00003 -0.00018 -0.00015 2.03775 R9 2.62954 -0.00112 0.00012 -0.00367 -0.00356 2.62598 A1 1.93308 0.00011 0.00017 -0.00291 -0.00275 1.93033 A2 1.91225 -0.00019 0.00099 -0.00170 -0.00069 1.91156 A3 1.90736 0.00099 0.00046 0.00681 0.00731 1.91468 A4 1.91852 -0.00064 -0.00094 -0.00165 -0.00257 1.91595 A5 1.91593 -0.00060 -0.00052 -0.00354 -0.00404 1.91189 A6 1.87578 0.00034 -0.00021 0.00323 0.00293 1.87871 A7 2.30472 0.00105 -0.00018 0.01017 0.00932 2.31405 A8 1.93340 -0.00065 -0.00014 -0.00255 -0.00321 1.93019 A9 2.04453 -0.00037 0.00030 -0.00561 -0.00597 2.03856 A10 2.31547 -0.00031 -0.00002 -0.00204 -0.00220 2.31327 A11 1.92716 0.00043 0.00001 0.00295 0.00285 1.93001 A12 2.03750 -0.00006 0.00002 0.00124 0.00112 2.03862 A13 1.82044 0.00030 0.00036 0.00062 0.00085 1.82129 A14 1.82452 -0.00027 0.00041 -0.00424 -0.00381 1.82071 D1 2.34450 0.00065 -0.00061 0.00170 0.00105 2.34555 D2 -1.81062 0.00026 -0.00038 -0.00409 -0.00446 -1.81508 D3 0.27383 -0.00062 -0.00161 -0.00737 -0.00904 0.26480 D4 -2.33057 -0.00042 -0.00011 -0.01929 -0.01940 -2.34997 D5 1.82935 -0.00080 -0.00028 -0.01779 -0.01809 1.81126 D6 -0.25676 0.00010 0.00122 -0.01572 -0.01445 -0.27121 D7 -0.09488 0.00118 -0.00094 0.05845 0.05762 -0.03726 D8 3.13562 0.00028 -0.00104 0.02715 0.02631 -3.12125 D9 3.08390 -0.00008 -0.00059 -0.01067 -0.01131 3.07259 D10 0.03122 -0.00099 -0.00068 -0.04197 -0.04262 -0.01140 D11 0.14250 0.00042 -0.00034 0.03445 0.03399 0.17649 D12 -2.96806 -0.00067 -0.00003 -0.02359 -0.02322 -2.99128 D13 -0.19029 0.00094 0.00139 0.02980 0.03124 -0.15905 D14 3.02448 0.00021 0.00131 0.00425 0.00561 3.03009 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.036578 0.001800 NO RMS Displacement 0.008447 0.001200 NO Predicted change in Energy=-1.399221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069108 -0.003080 -0.259114 2 6 0 -1.037632 0.689162 -0.077208 3 6 0 -1.057941 -0.639739 -0.105285 4 1 0 1.891620 -0.036954 0.459733 5 1 0 -1.820327 1.430799 -0.064846 6 1 0 -1.863067 -1.356990 -0.094143 7 1 0 1.456793 0.022145 -1.291622 8 8 0 0.234968 -1.148616 -0.084150 9 8 0 0.268245 1.156375 -0.020680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.225003 0.000000 3 C 2.225609 1.329353 0.000000 4 H 1.092893 3.065300 3.063088 0.000000 5 H 3.231498 1.078327 2.206806 4.025920 0.000000 6 H 3.233873 2.206438 1.078332 4.018327 2.788271 7 H 1.103182 2.853396 2.858212 1.805494 3.772108 8 O 1.427814 2.235393 1.389610 2.067872 3.298179 9 O 1.429184 1.388091 2.234268 2.071275 2.106986 6 7 8 9 6 H 0.000000 7 H 3.789121 0.000000 8 O 2.108381 2.078828 0.000000 9 O 3.296193 2.077117 2.306104 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 -1.140170 0.004840 0.078782 2 6 0 0.985412 0.660644 0.029212 3 6 0 0.980409 -0.668694 0.025574 4 1 0 -1.922371 0.003759 -0.684485 5 1 0 1.780723 1.387214 0.077863 6 1 0 1.771989 -1.400795 0.040690 7 1 0 -1.583550 0.013078 1.088908 8 8 0 -0.318263 -1.152030 -0.078610 9 8 0 -0.306824 1.154031 -0.086938 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9435788 8.5608180 4.5294617 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 177.5967153250 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000396 -0.000292 0.007995 Ang= 0.92 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=7023223. 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) = -267.110413428 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000730555 0.000555637 0.000124689 2 6 -0.000492723 0.000338061 0.000116937 3 6 0.000093875 -0.000706530 -0.000150819 4 1 0.000831317 0.000305470 0.000507972 5 1 -0.000142271 -0.000092506 0.000625643 6 1 -0.000015188 -0.000014790 -0.000799848 7 1 -0.000508467 -0.000297374 -0.000320741 8 8 -0.001084861 0.000273155 0.000689899 9 8 0.000587762 -0.000361123 -0.000793734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084861 RMS 0.000514442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950391 RMS 0.000410766 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.14D-04 DEPred=-1.40D-04 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.6615D+00 3.0135D-01 Trust test= 8.13D-01 RLast= 1.00D-01 DXMaxT set to 9.88D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00654 0.01603 0.02098 0.02998 0.09263 Eigenvalues --- 0.10737 0.11378 0.12182 0.15368 0.16047 Eigenvalues --- 0.21949 0.23304 0.25176 0.28053 0.31272 Eigenvalues --- 0.34092 0.37466 0.37750 0.39199 0.46315 Eigenvalues --- 0.54681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.04843249D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84440 0.15560 Iteration 1 RMS(Cart)= 0.01389371 RMS(Int)= 0.00017045 Iteration 2 RMS(Cart)= 0.00020892 RMS(Int)= 0.00004801 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06527 0.00095 0.00107 -0.00141 -0.00034 2.06493 R2 2.08471 0.00011 -0.00016 0.00106 0.00090 2.08562 R3 2.69818 0.00067 0.00149 -0.00494 -0.00345 2.69473 R4 2.70077 -0.00025 0.00022 -0.00140 -0.00116 2.69961 R5 2.51211 0.00026 0.00032 -0.00060 -0.00029 2.51183 R6 2.03774 0.00005 0.00007 -0.00042 -0.00036 2.03738 R7 2.62311 0.00069 -0.00024 0.00301 0.00279 2.62590 R8 2.03775 0.00001 0.00002 -0.00015 -0.00013 2.03762 R9 2.62598 -0.00034 0.00055 -0.00457 -0.00404 2.62195 A1 1.93033 0.00020 0.00043 0.00051 0.00094 1.93126 A2 1.91156 0.00071 0.00011 0.00218 0.00233 1.91389 A3 1.91468 -0.00007 -0.00114 0.00364 0.00252 1.91720 A4 1.91595 -0.00054 0.00040 -0.00357 -0.00317 1.91278 A5 1.91189 0.00020 0.00063 -0.00084 -0.00020 1.91169 A6 1.87871 -0.00051 -0.00046 -0.00198 -0.00252 1.87619 A7 2.31405 -0.00010 -0.00145 0.00513 0.00379 2.31784 A8 1.93019 -0.00010 0.00050 -0.00219 -0.00168 1.92850 A9 2.03856 0.00021 0.00093 -0.00352 -0.00248 2.03608 A10 2.31327 0.00014 0.00034 -0.00037 0.00004 2.31331 A11 1.93001 -0.00024 -0.00044 -0.00063 -0.00115 1.92886 A12 2.03862 0.00010 -0.00017 0.00133 0.00123 2.03985 A13 1.82129 0.00056 -0.00013 -0.00028 -0.00057 1.82072 A14 1.82071 0.00035 0.00059 -0.00241 -0.00188 1.81883 D1 2.34555 0.00010 -0.00016 0.03158 0.03142 2.37696 D2 -1.81508 0.00045 0.00069 0.03133 0.03204 -1.78304 D3 0.26480 0.00008 0.00141 0.02714 0.02855 0.29335 D4 -2.34997 -0.00014 0.00302 -0.02281 -0.01976 -2.36973 D5 1.81126 -0.00047 0.00282 -0.02522 -0.02241 1.78885 D6 -0.27121 0.00037 0.00225 -0.01930 -0.01703 -0.28823 D7 -0.03726 0.00029 -0.00897 0.04457 0.03560 -0.00166 D8 -3.12125 0.00040 -0.00409 0.03695 0.03283 -3.08842 D9 3.07259 0.00059 0.00176 0.02105 0.02280 3.09540 D10 -0.01140 0.00069 0.00663 0.01343 0.02004 0.00864 D11 0.17649 -0.00055 -0.00529 0.00390 -0.00138 0.17511 D12 -2.99128 -0.00031 0.00361 -0.01533 -0.01175 -3.00303 D13 -0.15905 -0.00047 -0.00486 -0.02500 -0.02987 -0.18892 D14 3.03009 -0.00039 -0.00087 -0.03124 -0.03213 2.99796 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.047564 0.001800 NO RMS Displacement 0.013911 0.001200 NO Predicted change in Energy=-5.627748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068241 -0.003234 -0.255023 2 6 0 -1.037882 0.689234 -0.078640 3 6 0 -1.055643 -0.639515 -0.108395 4 1 0 1.901345 -0.030242 0.451538 5 1 0 -1.819037 1.432002 -0.056909 6 1 0 -1.859723 -1.357858 -0.118040 7 1 0 1.439495 0.009913 -1.294284 8 8 0 0.235801 -1.144309 -0.058980 9 8 0 0.269169 1.157109 -0.018583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.224045 0.000000 3 C 2.221990 1.329201 0.000000 4 H 1.092712 3.072098 3.070589 0.000000 5 H 3.230407 1.078137 2.208304 4.029630 0.000000 6 H 3.229047 2.206255 1.078264 4.028972 2.790827 7 H 1.103660 2.841947 2.837923 1.806325 3.764501 8 O 1.425988 2.232607 1.387475 2.067803 3.295412 9 O 1.428571 1.389567 2.234067 2.072393 2.106570 6 7 8 9 6 H 0.000000 7 H 3.760211 0.000000 8 O 2.107205 2.075351 0.000000 9 O 3.296534 2.076809 2.302014 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 -1.138491 0.003351 0.085285 2 6 0 0.985499 0.660399 0.027568 3 6 0 0.978733 -0.668778 0.031943 4 1 0 -1.935508 0.004898 -0.662231 5 1 0 1.779509 1.389040 0.059377 6 1 0 1.768759 -1.401755 0.067389 7 1 0 -1.561041 0.003697 1.104852 8 8 0 -0.317165 -1.148855 -0.091593 9 8 0 -0.308605 1.153141 -0.088177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519724 8.5732602 4.5399463 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 177.7105805248 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000413 -0.000973 -0.000258 Ang= -0.12 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=7023223. 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) = -267.110457486 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0087 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 0.000618911 0.000621365 -0.000539623 2 6 0.000551562 0.001250927 -0.000414984 3 6 -0.001237932 -0.000363776 0.000578804 4 1 0.000586517 0.000229765 0.000592911 5 1 -0.000370463 -0.000169340 -0.000214664 6 1 -0.000097490 -0.000036351 -0.000033845 7 1 -0.000291948 0.000107638 -0.000213381 8 8 0.000307011 -0.001389419 -0.000217292 9 8 -0.000066168 -0.000250810 0.000462075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389419 RMS 0.000563350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224620 RMS 0.000379883 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.41D-05 DEPred=-5.63D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 1.6615D+00 2.9147D-01 Trust test= 7.83D-01 RLast= 9.72D-02 DXMaxT set to 9.88D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00537 0.01587 0.02247 0.03747 0.09402 Eigenvalues --- 0.10552 0.11303 0.12158 0.15882 0.16073 Eigenvalues --- 0.21991 0.23413 0.25765 0.28403 0.33227 Eigenvalues --- 0.34620 0.37500 0.37922 0.39213 0.46449 Eigenvalues --- 0.55736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.01969364D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81386 0.18143 0.00471 Iteration 1 RMS(Cart)= 0.00319088 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06493 0.00082 0.00010 0.00145 0.00154 2.06647 R2 2.08562 0.00010 -0.00017 0.00043 0.00026 2.08587 R3 2.69473 0.00122 0.00069 0.00272 0.00341 2.69814 R4 2.69961 0.00014 0.00022 -0.00038 -0.00016 2.69945 R5 2.51183 0.00080 0.00006 0.00101 0.00107 2.51290 R6 2.03738 0.00015 0.00007 0.00019 0.00026 2.03764 R7 2.62590 0.00003 -0.00053 0.00050 -0.00003 2.62587 R8 2.03762 0.00010 0.00002 0.00008 0.00011 2.03773 R9 2.62195 0.00111 0.00077 0.00208 0.00285 2.62480 A1 1.93126 0.00021 -0.00016 0.00207 0.00191 1.93317 A2 1.91389 0.00019 -0.00043 0.00143 0.00099 1.91488 A3 1.91720 -0.00013 -0.00050 -0.00052 -0.00103 1.91617 A4 1.91278 0.00002 0.00060 -0.00071 -0.00011 1.91268 A5 1.91169 -0.00025 0.00006 -0.00133 -0.00127 1.91042 A6 1.87619 -0.00005 0.00045 -0.00105 -0.00058 1.87561 A7 2.31784 -0.00043 -0.00075 -0.00115 -0.00189 2.31595 A8 1.92850 0.00007 0.00033 -0.00009 0.00024 1.92875 A9 2.03608 0.00036 0.00049 0.00100 0.00149 2.03757 A10 2.31331 0.00004 0.00000 0.00040 0.00039 2.31370 A11 1.92886 -0.00014 0.00020 -0.00057 -0.00037 1.92849 A12 2.03985 0.00011 -0.00023 0.00062 0.00037 2.04022 A13 1.82072 -0.00023 0.00010 -0.00115 -0.00101 1.81971 A14 1.81883 0.00037 0.00037 -0.00034 0.00002 1.81885 D1 2.37696 -0.00021 -0.00585 0.00734 0.00149 2.37845 D2 -1.78304 0.00019 -0.00594 0.01037 0.00443 -1.77861 D3 0.29335 -0.00013 -0.00527 0.00778 0.00250 0.29585 D4 -2.36973 -0.00023 0.00377 -0.01113 -0.00736 -2.37709 D5 1.78885 -0.00025 0.00426 -0.01251 -0.00826 1.78059 D6 -0.28823 -0.00010 0.00324 -0.01032 -0.00709 -0.29532 D7 -0.00166 0.00007 -0.00690 0.01349 0.00659 0.00492 D8 -3.08842 -0.00022 -0.00623 0.00277 -0.00347 -3.09189 D9 3.09540 0.00001 -0.00419 0.00632 0.00213 3.09753 D10 0.00864 -0.00027 -0.00353 -0.00440 -0.00792 0.00072 D11 0.17511 0.00026 0.00010 0.00919 0.00929 0.18441 D12 -3.00303 0.00019 0.00230 0.00325 0.00554 -2.99750 D13 -0.18892 0.00027 0.00541 -0.00214 0.00327 -0.18565 D14 2.99796 0.00003 0.00595 -0.01100 -0.00504 2.99292 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.009338 0.001800 NO RMS Displacement 0.003191 0.001200 NO Predicted change in Energy=-1.224740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069007 -0.003264 -0.254536 2 6 0 -1.037107 0.689447 -0.079820 3 6 0 -1.056431 -0.639930 -0.105642 4 1 0 1.904736 -0.029918 0.450198 5 1 0 -1.818905 1.431825 -0.061362 6 1 0 -1.861142 -1.357584 -0.119443 7 1 0 1.435415 0.012494 -1.295623 8 8 0 0.236141 -1.146106 -0.057447 9 8 0 0.270054 1.156138 -0.013641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.223981 0.000000 3 C 2.223736 1.329768 0.000000 4 H 1.093529 3.074549 3.074018 0.000000 5 H 3.230608 1.078273 2.208053 4.032851 0.000000 6 H 3.230821 2.207020 1.078321 4.033489 2.790334 7 H 1.103795 2.837218 2.837430 1.808301 3.758789 8 O 1.427794 2.234035 1.388985 2.070698 3.296810 9 O 1.428486 1.389551 2.234701 2.072212 2.107612 6 7 8 9 6 H 0.000000 7 H 3.758696 0.000000 8 O 2.108830 2.076943 0.000000 9 O 3.297270 2.075925 2.302911 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 -1.138913 -0.000604 0.087103 2 6 0 0.982373 0.664930 0.029639 3 6 0 0.982527 -0.664838 0.029800 4 1 0 -1.939199 -0.001604 -0.658112 5 1 0 1.774041 1.396183 0.064338 6 1 0 1.775861 -1.394146 0.068655 7 1 0 -1.555910 0.000334 1.109100 8 8 0 -0.312790 -1.151311 -0.091757 9 8 0 -0.313549 1.151599 -0.091147 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9434851 8.5648339 4.5368010 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 177.6296663563 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000121 -0.000242 -0.002053 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110472547 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 0.000096378 0.000263281 -0.000117489 2 6 0.000393659 0.000451225 0.000050847 3 6 -0.000103268 0.000030769 -0.000091024 4 1 0.000118981 0.000074129 0.000131156 5 1 -0.000208942 -0.000119943 -0.000118260 6 1 -0.000018328 -0.000033176 0.000046379 7 1 -0.000198714 -0.000127105 -0.000038703 8 8 0.000034642 -0.000319003 -0.000047333 9 8 -0.000114409 -0.000220177 0.000184426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451225 RMS 0.000176788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246839 RMS 0.000103648 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -1.51D-05 DEPred=-1.22D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.6615D+00 6.8092D-02 Trust test= 1.23D+00 RLast= 2.27D-02 DXMaxT set to 9.88D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00440 0.01812 0.02228 0.03511 0.09449 Eigenvalues --- 0.10382 0.11285 0.12385 0.14813 0.16056 Eigenvalues --- 0.22159 0.23307 0.25735 0.28747 0.32986 Eigenvalues --- 0.34758 0.37488 0.37720 0.39286 0.48112 Eigenvalues --- 0.56101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.25902350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37487 -0.32030 -0.06817 0.01360 Iteration 1 RMS(Cart)= 0.00416679 RMS(Int)= 0.00001595 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06647 0.00017 0.00065 0.00013 0.00079 2.06726 R2 2.08587 -0.00003 0.00013 -0.00013 0.00000 2.08587 R3 2.69814 0.00016 0.00122 -0.00039 0.00083 2.69897 R4 2.69945 -0.00001 -0.00010 -0.00019 -0.00030 2.69915 R5 2.51290 0.00013 0.00041 0.00009 0.00051 2.51341 R6 2.03764 0.00007 0.00008 0.00011 0.00019 2.03784 R7 2.62587 -0.00018 0.00012 -0.00049 -0.00037 2.62550 R8 2.03773 0.00004 0.00004 0.00006 0.00010 2.03783 R9 2.62480 0.00011 0.00090 -0.00014 0.00076 2.62556 A1 1.93317 0.00011 0.00081 0.00103 0.00183 1.93501 A2 1.91488 0.00005 0.00051 0.00002 0.00054 1.91542 A3 1.91617 -0.00007 -0.00035 -0.00006 -0.00040 1.91577 A4 1.91268 -0.00018 -0.00018 -0.00163 -0.00180 1.91087 A5 1.91042 0.00003 -0.00043 0.00065 0.00022 1.91063 A6 1.87561 0.00006 -0.00040 -0.00004 -0.00046 1.87515 A7 2.31595 -0.00023 -0.00063 -0.00116 -0.00178 2.31417 A8 1.92875 -0.00002 0.00004 -0.00043 -0.00039 1.92835 A9 2.03757 0.00025 0.00050 0.00157 0.00209 2.03966 A10 2.31370 -0.00002 0.00018 -0.00010 0.00008 2.31377 A11 1.92849 0.00006 -0.00024 0.00026 0.00001 1.92850 A12 2.04022 -0.00004 0.00019 -0.00022 -0.00003 2.04020 A13 1.81971 -0.00016 -0.00042 -0.00129 -0.00174 1.81797 A14 1.81885 0.00005 -0.00004 -0.00082 -0.00089 1.81796 D1 2.37845 -0.00002 0.00226 0.00622 0.00847 2.38692 D2 -1.77861 0.00004 0.00347 0.00646 0.00993 -1.76868 D3 0.29585 0.00000 0.00262 0.00630 0.00892 0.30478 D4 -2.37709 -0.00010 -0.00357 -0.00648 -0.01005 -2.38714 D5 1.78059 -0.00021 -0.00407 -0.00812 -0.01220 1.76839 D6 -0.29532 -0.00004 -0.00339 -0.00651 -0.00990 -0.30522 D7 0.00492 -0.00006 0.00363 -0.00148 0.00214 0.00706 D8 -3.09189 -0.00006 0.00013 0.00032 0.00044 -3.09145 D9 3.09753 0.00000 0.00220 -0.00199 0.00022 3.09774 D10 0.00072 0.00000 -0.00130 -0.00019 -0.00149 -0.00077 D11 0.18441 0.00002 0.00295 0.00409 0.00703 0.19144 D12 -2.99750 0.00005 0.00175 0.00360 0.00534 -2.99216 D13 -0.18565 0.00001 -0.00083 -0.00379 -0.00462 -0.19026 D14 2.99292 0.00001 -0.00372 -0.00230 -0.00602 2.98690 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.014070 0.001800 NO RMS Displacement 0.004170 0.001200 NO Predicted change in Energy=-3.223852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068937 -0.003158 -0.253337 2 6 0 -1.036074 0.689987 -0.080408 3 6 0 -1.055752 -0.639667 -0.105609 4 1 0 1.908668 -0.029404 0.447289 5 1 0 -1.819077 1.431311 -0.064970 6 1 0 -1.860624 -1.357128 -0.123430 7 1 0 1.427969 0.011906 -1.297000 8 8 0 0.236830 -1.146406 -0.052243 9 8 0 0.270890 1.155660 -0.007609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222931 0.000000 3 C 2.222897 1.330038 0.000000 4 H 1.093944 3.076929 3.076671 0.000000 5 H 3.230140 1.078376 2.207548 4.036358 0.000000 6 H 3.229928 2.207354 1.078372 4.036847 2.789361 7 H 1.103795 2.830441 2.830695 1.809785 3.751789 8 O 1.428236 2.234595 1.389389 2.071779 3.297202 9 O 1.428327 1.389354 2.234453 2.072107 2.108847 6 7 8 9 6 H 0.000000 7 H 3.750515 0.000000 8 O 2.109214 2.076034 0.000000 9 O 3.297100 2.075942 2.302750 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 -1.138233 0.000816 0.090114 2 6 0 0.982546 0.664289 0.030762 3 6 0 0.981520 -0.665749 0.030020 4 1 0 -1.944031 0.001311 -0.649754 5 1 0 1.776177 1.393474 0.067267 6 1 0 1.774037 -1.395883 0.071327 7 1 0 -1.546176 0.001154 1.115758 8 8 0 -0.314355 -1.151137 -0.094515 9 8 0 -0.312520 1.151613 -0.094231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9457315 8.5612461 4.5387397 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 177.6283247918 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000414 0.000535 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110476902 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000045802 0.000010166 0.000185054 2 6 0.000137003 -0.000026338 0.000128220 3 6 0.000071252 0.000037232 -0.000210671 4 1 -0.000155760 0.000031835 -0.000171630 5 1 -0.000040918 -0.000036543 -0.000095854 6 1 -0.000011034 -0.000001683 0.000092846 7 1 -0.000047137 -0.000010265 -0.000011801 8 8 -0.000044052 0.000059888 0.000016566 9 8 0.000044844 -0.000064293 0.000067269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210671 RMS 0.000089816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230222 RMS 0.000057588 Search for a local minimum. Step number 9 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 3 4 5 6 7 8 9 DE= -4.35D-06 DEPred=-3.22D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.6615D+00 8.2791D-02 Trust test= 1.35D+00 RLast= 2.76D-02 DXMaxT set to 9.88D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00293 0.01689 0.02317 0.03519 0.09574 Eigenvalues --- 0.10152 0.11252 0.12463 0.14482 0.16079 Eigenvalues --- 0.22520 0.23694 0.25728 0.28721 0.33792 Eigenvalues --- 0.35864 0.37486 0.37825 0.39831 0.46536 Eigenvalues --- 0.57760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.66346740D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61216 -0.73057 0.10097 0.01628 0.00116 Iteration 1 RMS(Cart)= 0.00385772 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06726 -0.00023 0.00031 -0.00119 -0.00088 2.06638 R2 2.08587 0.00000 -0.00005 0.00013 0.00008 2.08595 R3 2.69897 -0.00005 0.00018 0.00007 0.00025 2.69922 R4 2.69915 -0.00010 -0.00014 -0.00040 -0.00055 2.69860 R5 2.51341 -0.00007 0.00019 0.00002 0.00021 2.51362 R6 2.03784 0.00000 0.00009 -0.00005 0.00005 2.03788 R7 2.62550 -0.00005 -0.00027 0.00020 -0.00007 2.62543 R8 2.03783 0.00001 0.00005 0.00001 0.00006 2.03789 R9 2.62556 -0.00010 0.00020 -0.00013 0.00007 2.62564 A1 1.93501 0.00001 0.00088 0.00016 0.00104 1.93605 A2 1.91542 0.00002 0.00017 0.00040 0.00057 1.91599 A3 1.91577 -0.00003 -0.00018 0.00005 -0.00012 1.91565 A4 1.91087 -0.00004 -0.00103 0.00040 -0.00063 1.91024 A5 1.91063 -0.00001 0.00029 -0.00070 -0.00041 1.91023 A6 1.87515 0.00005 -0.00017 -0.00032 -0.00051 1.87464 A7 2.31417 -0.00007 -0.00094 -0.00031 -0.00124 2.31293 A8 1.92835 0.00003 -0.00024 0.00019 -0.00005 1.92831 A9 2.03966 0.00004 0.00115 0.00013 0.00129 2.04095 A10 2.31377 -0.00001 0.00000 0.00005 0.00006 2.31383 A11 1.92850 0.00000 0.00006 -0.00053 -0.00047 1.92803 A12 2.04020 0.00001 -0.00008 0.00042 0.00035 2.04054 A13 1.81797 -0.00003 -0.00094 -0.00028 -0.00123 1.81674 A14 1.81796 -0.00006 -0.00051 -0.00069 -0.00122 1.81674 D1 2.38692 0.00003 0.00446 0.00454 0.00900 2.39592 D2 -1.76868 0.00003 0.00500 0.00525 0.01025 -1.75843 D3 0.30478 0.00003 0.00468 0.00444 0.00912 0.31389 D4 -2.38714 -0.00005 -0.00491 -0.00456 -0.00947 -2.39661 D5 1.76839 -0.00004 -0.00608 -0.00434 -0.01042 1.75798 D6 -0.30522 -0.00002 -0.00491 -0.00424 -0.00914 -0.31436 D7 0.00706 -0.00008 -0.00016 -0.00186 -0.00202 0.00505 D8 -3.09145 -0.00003 0.00008 -0.00013 -0.00006 -3.09151 D9 3.09774 -0.00004 -0.00051 -0.00154 -0.00205 3.09570 D10 -0.00077 0.00001 -0.00027 0.00018 -0.00009 -0.00085 D11 0.19144 0.00000 0.00319 0.00256 0.00574 0.19719 D12 -2.99216 0.00003 0.00284 0.00281 0.00565 -2.98651 D13 -0.19026 -0.00002 -0.00273 -0.00283 -0.00555 -0.19582 D14 2.98690 0.00002 -0.00254 -0.00140 -0.00393 2.98297 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.012658 0.001800 NO RMS Displacement 0.003861 0.001200 NO Predicted change in Energy=-1.361215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068726 -0.003147 -0.252045 2 6 0 -1.034989 0.690122 -0.080760 3 6 0 -1.055131 -0.639631 -0.106312 4 1 0 1.911723 -0.029242 0.443924 5 1 0 -1.818673 1.430828 -0.068786 6 1 0 -1.860222 -1.356837 -0.126359 7 1 0 1.421271 0.012218 -1.297959 8 8 0 0.237249 -1.146348 -0.047171 9 8 0 0.271813 1.155138 -0.001848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221616 0.000000 3 C 2.221963 1.330150 0.000000 4 H 1.093480 3.078294 3.078564 0.000000 5 H 3.229078 1.078402 2.207080 4.038630 0.000000 6 H 3.229088 2.207516 1.078405 4.039220 2.788568 7 H 1.103838 2.823888 2.824446 1.810087 3.744404 8 O 1.428368 2.234354 1.389426 2.071947 3.296835 9 O 1.428038 1.389316 2.234477 2.071418 2.109649 6 7 8 9 6 H 0.000000 7 H 3.743681 0.000000 8 O 2.109493 2.075729 0.000000 9 O 3.297134 2.075433 2.302191 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 -1.137451 -0.001458 0.092880 2 6 0 0.980508 0.666425 0.031539 3 6 0 0.982614 -0.663724 0.030859 4 1 0 -1.948021 -0.002318 -0.641064 5 1 0 1.773240 1.396509 0.070296 6 1 0 1.776797 -1.392056 0.072842 7 1 0 -1.537208 -0.002009 1.121789 8 8 0 -0.312028 -1.151568 -0.097268 9 8 0 -0.315327 1.150620 -0.097175 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9495737 8.5603373 4.5416995 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 177.6489716683 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.000375 -0.001062 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110478652 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 -0.000203613 -0.000088059 0.000087400 2 6 -0.000105146 -0.000120155 0.000103078 3 6 0.000140874 0.000093863 -0.000156279 4 1 -0.000013861 -0.000032768 -0.000049189 5 1 0.000039939 0.000041621 -0.000053641 6 1 0.000001671 0.000013534 0.000072779 7 1 0.000026477 -0.000020104 -0.000019939 8 8 0.000112309 0.000082720 -0.000004433 9 8 0.000001351 0.000029348 0.000020224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203613 RMS 0.000082478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190343 RMS 0.000047302 Search for a local minimum. Step number 10 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 3 4 5 6 7 8 9 10 DE= -1.75D-06 DEPred=-1.36D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 1.6615D+00 7.8244D-02 Trust test= 1.29D+00 RLast= 2.61D-02 DXMaxT set to 9.88D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.01375 0.02375 0.03544 0.09863 Eigenvalues --- 0.10361 0.11273 0.12528 0.15799 0.16205 Eigenvalues --- 0.22758 0.24015 0.25869 0.29795 0.33517 Eigenvalues --- 0.34472 0.37509 0.37870 0.39478 0.46776 Eigenvalues --- 0.56438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76494344D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17978 0.00079 -0.37558 0.15245 0.04256 Iteration 1 RMS(Cart)= 0.00109377 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 -0.00004 -0.00030 0.00015 -0.00016 2.06622 R2 2.08595 0.00003 -0.00007 0.00019 0.00012 2.08607 R3 2.69922 -0.00019 -0.00032 -0.00023 -0.00055 2.69867 R4 2.69860 0.00001 -0.00007 0.00001 -0.00006 2.69854 R5 2.51362 -0.00008 -0.00007 0.00004 -0.00002 2.51360 R6 2.03788 0.00000 0.00001 0.00000 0.00001 2.03790 R7 2.62543 -0.00002 -0.00019 0.00016 -0.00004 2.62539 R8 2.03789 -0.00001 0.00001 -0.00003 -0.00001 2.03788 R9 2.62564 -0.00003 -0.00023 0.00025 0.00001 2.62565 A1 1.93605 -0.00002 0.00011 -0.00016 -0.00006 1.93599 A2 1.91599 -0.00004 -0.00009 0.00001 -0.00008 1.91591 A3 1.91565 0.00002 0.00000 0.00019 0.00019 1.91584 A4 1.91024 -0.00002 -0.00028 0.00013 -0.00015 1.91009 A5 1.91023 0.00001 0.00022 -0.00021 0.00002 1.91024 A6 1.87464 0.00007 0.00005 0.00004 0.00009 1.87473 A7 2.31293 0.00008 -0.00034 0.00054 0.00020 2.31313 A8 1.92831 -0.00004 -0.00005 -0.00016 -0.00021 1.92809 A9 2.04095 -0.00004 0.00042 -0.00035 0.00007 2.04102 A10 2.31383 -0.00004 -0.00005 -0.00015 -0.00020 2.31363 A11 1.92803 0.00006 0.00004 0.00004 0.00008 1.92811 A12 2.04054 -0.00002 -0.00007 0.00009 0.00002 2.04056 A13 1.81674 -0.00005 -0.00031 -0.00023 -0.00054 1.81620 A14 1.81674 -0.00004 -0.00030 -0.00011 -0.00041 1.81633 D1 2.39592 0.00005 0.00152 0.00142 0.00294 2.39886 D2 -1.75843 -0.00002 0.00141 0.00131 0.00272 -1.75571 D3 0.31389 0.00001 0.00155 0.00116 0.00271 0.31660 D4 -2.39661 -0.00001 -0.00124 -0.00120 -0.00244 -2.39905 D5 1.75798 0.00000 -0.00151 -0.00099 -0.00250 1.75547 D6 -0.31436 -0.00002 -0.00132 -0.00106 -0.00238 -0.31674 D7 0.00505 -0.00006 -0.00278 -0.00084 -0.00361 0.00144 D8 -3.09151 -0.00002 -0.00065 -0.00030 -0.00095 -3.09246 D9 3.09570 -0.00003 -0.00172 -0.00030 -0.00201 3.09369 D10 -0.00085 0.00001 0.00041 0.00024 0.00064 -0.00021 D11 0.19719 -0.00001 0.00055 0.00048 0.00103 0.19821 D12 -2.98651 0.00001 0.00140 0.00096 0.00236 -2.98416 D13 -0.19582 -0.00002 -0.00120 -0.00086 -0.00206 -0.19787 D14 2.98297 0.00002 0.00056 -0.00041 0.00015 2.98311 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003384 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in Energy=-3.093559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068448 -0.003161 -0.251666 2 6 0 -1.034858 0.690136 -0.080576 3 6 0 -1.054770 -0.639591 -0.106953 4 1 0 1.912438 -0.029556 0.442958 5 1 0 -1.818515 1.430904 -0.070195 6 1 0 -1.859880 -1.356774 -0.126633 7 1 0 1.419480 0.012395 -1.298153 8 8 0 0.237548 -1.146274 -0.046007 9 8 0 0.271876 1.155022 -0.000090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221223 0.000000 3 C 2.221270 1.330138 0.000000 4 H 1.093397 3.078732 3.078776 0.000000 5 H 3.228627 1.078408 2.207172 4.039341 0.000000 6 H 3.228469 2.207403 1.078398 4.039347 2.788557 7 H 1.103902 2.822340 2.822402 1.810037 3.742281 8 O 1.428075 2.234416 1.389434 2.071570 3.296943 9 O 1.428008 1.389298 2.234288 2.071463 2.109683 6 7 8 9 6 H 0.000000 7 H 3.741830 0.000000 8 O 2.109506 2.075415 0.000000 9 O 3.296895 2.075466 2.302010 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 -1.137040 0.000260 0.093618 2 6 0 0.981501 0.664911 0.031543 3 6 0 0.981283 -0.665227 0.031366 4 1 0 -1.949035 0.000514 -0.638625 5 1 0 1.775284 1.393789 0.071663 6 1 0 1.774396 -1.394768 0.072411 7 1 0 -1.534791 0.000242 1.123373 8 8 0 -0.314032 -1.150970 -0.098023 9 8 0 -0.313509 1.151040 -0.097976 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519175 8.5602714 4.5428855 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 177.6616127319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000104 0.000795 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479093 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000044645 -0.000036624 0.000033623 2 6 -0.000080683 -0.000099155 0.000021044 3 6 0.000023112 0.000005479 -0.000044200 4 1 0.000005611 -0.000002639 -0.000016779 5 1 0.000033626 0.000026299 -0.000012541 6 1 -0.000003256 0.000004581 0.000023158 7 1 0.000016632 0.000009968 -0.000011509 8 8 0.000002549 0.000054343 0.000001922 9 8 0.000047054 0.000037748 0.000005282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099155 RMS 0.000035368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047470 RMS 0.000017242 Search for a local minimum. Step number 11 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 3 4 5 6 7 8 9 10 11 DE= -4.40D-07 DEPred=-3.09D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.46D-03 DXMaxT set to 9.88D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.01106 0.02313 0.03477 0.09649 Eigenvalues --- 0.10058 0.11265 0.12770 0.15204 0.16046 Eigenvalues --- 0.22833 0.24598 0.26719 0.30021 0.31893 Eigenvalues --- 0.34543 0.37494 0.37734 0.39702 0.49123 Eigenvalues --- 0.55385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.71891882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29976 -0.23754 -0.18840 0.14952 -0.02334 Iteration 1 RMS(Cart)= 0.00026306 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06622 -0.00001 -0.00016 0.00015 -0.00002 2.06620 R2 2.08607 0.00002 0.00005 0.00003 0.00008 2.08615 R3 2.69867 -0.00003 -0.00018 -0.00001 -0.00018 2.69849 R4 2.69854 -0.00001 -0.00002 -0.00001 -0.00003 2.69852 R5 2.51360 -0.00003 -0.00003 -0.00002 -0.00005 2.51354 R6 2.03790 -0.00001 -0.00001 0.00000 -0.00001 2.03788 R7 2.62539 0.00005 0.00003 0.00010 0.00013 2.62552 R8 2.03788 0.00000 -0.00001 0.00001 0.00000 2.03788 R9 2.62565 -0.00002 -0.00002 -0.00005 -0.00007 2.62558 A1 1.93599 -0.00001 -0.00014 -0.00001 -0.00015 1.93584 A2 1.91591 0.00000 -0.00003 0.00009 0.00005 1.91596 A3 1.91584 0.00000 0.00008 0.00001 0.00008 1.91592 A4 1.91009 0.00001 0.00014 -0.00004 0.00010 1.91018 A5 1.91024 0.00000 -0.00008 0.00002 -0.00006 1.91018 A6 1.87473 0.00000 0.00004 -0.00006 -0.00001 1.87472 A7 2.31313 0.00004 0.00016 0.00016 0.00032 2.31345 A8 1.92809 0.00000 -0.00001 0.00001 0.00000 1.92810 A9 2.04102 -0.00004 -0.00013 -0.00018 -0.00031 2.04071 A10 2.31363 0.00000 -0.00006 0.00002 -0.00004 2.31359 A11 1.92811 -0.00001 -0.00001 -0.00006 -0.00007 1.92805 A12 2.04056 0.00001 0.00004 0.00003 0.00007 2.04063 A13 1.81620 0.00002 -0.00004 0.00005 0.00001 1.81621 A14 1.81633 -0.00002 -0.00009 -0.00005 -0.00013 1.81619 D1 2.39886 0.00001 0.00041 0.00030 0.00071 2.39957 D2 -1.75571 0.00000 0.00030 0.00031 0.00062 -1.75510 D3 0.31660 0.00001 0.00031 0.00028 0.00059 0.31719 D4 -2.39905 0.00000 -0.00023 -0.00032 -0.00055 -2.39960 D5 1.75547 0.00001 -0.00005 -0.00032 -0.00037 1.75510 D6 -0.31674 0.00000 -0.00020 -0.00025 -0.00045 -0.31719 D7 0.00144 -0.00002 -0.00132 -0.00008 -0.00140 0.00003 D8 -3.09246 0.00000 -0.00043 0.00008 -0.00034 -3.09280 D9 3.09369 -0.00001 -0.00071 -0.00015 -0.00086 3.09283 D10 -0.00021 0.00000 0.00019 0.00002 0.00021 0.00000 D11 0.19821 0.00000 -0.00001 0.00015 0.00015 0.19836 D12 -2.98416 0.00000 0.00051 0.00010 0.00062 -2.98354 D13 -0.19787 0.00000 -0.00030 -0.00018 -0.00048 -0.19836 D14 2.98311 0.00001 0.00044 -0.00005 0.00039 2.98351 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-4.936761D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4281 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3893 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9241 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7735 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7696 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.44 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4487 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4144 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5326 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4717 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9417 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5612 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4728 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9155 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0604 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0679 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.4447 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5949 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.1399 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.4554 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5811 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.1481 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0822 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.185 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2552 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.012 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.3568 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9797 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.3373 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068448 -0.003161 -0.251666 2 6 0 -1.034858 0.690136 -0.080576 3 6 0 -1.054770 -0.639591 -0.106953 4 1 0 1.912438 -0.029556 0.442958 5 1 0 -1.818515 1.430904 -0.070195 6 1 0 -1.859880 -1.356774 -0.126633 7 1 0 1.419480 0.012395 -1.298153 8 8 0 0.237548 -1.146274 -0.046007 9 8 0 0.271876 1.155022 -0.000090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221223 0.000000 3 C 2.221270 1.330138 0.000000 4 H 1.093397 3.078732 3.078776 0.000000 5 H 3.228627 1.078408 2.207172 4.039341 0.000000 6 H 3.228469 2.207403 1.078398 4.039347 2.788557 7 H 1.103902 2.822340 2.822402 1.810037 3.742281 8 O 1.428075 2.234416 1.389434 2.071570 3.296943 9 O 1.428008 1.389298 2.234288 2.071463 2.109683 6 7 8 9 6 H 0.000000 7 H 3.741830 0.000000 8 O 2.109506 2.075415 0.000000 9 O 3.296895 2.075466 2.302010 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 -1.137040 0.000260 0.093618 2 6 0 0.981501 0.664911 0.031543 3 6 0 0.981283 -0.665227 0.031366 4 1 0 -1.949035 0.000514 -0.638625 5 1 0 1.775284 1.393789 0.071663 6 1 0 1.774396 -1.394768 0.072411 7 1 0 -1.534791 0.000242 1.123373 8 8 0 -0.314032 -1.150970 -0.098023 9 8 0 -0.313509 1.151040 -0.097976 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519175 8.5602714 4.5428855 ********************************************************************** 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 -- -19.17678 -19.17675 -10.29284 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10931 -1.01366 -0.76947 -0.65008 -0.61311 Alpha occ. eigenvalues -- -0.53936 -0.50517 -0.45207 -0.44143 -0.38870 Alpha occ. eigenvalues -- -0.36712 -0.35248 -0.33773 -0.19591 Alpha virt. eigenvalues -- 0.03797 0.11560 0.11924 0.13059 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19466 0.32419 0.39147 Alpha virt. eigenvalues -- 0.48288 0.51816 0.53319 0.54519 0.58046 Alpha virt. eigenvalues -- 0.60434 0.62295 0.66868 0.72944 0.80966 Alpha virt. eigenvalues -- 0.82783 0.83251 0.86843 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00703 1.03433 1.05751 1.05969 1.15358 Alpha virt. eigenvalues -- 1.21342 1.28719 1.39393 1.44140 1.45421 Alpha virt. eigenvalues -- 1.51816 1.57128 1.68548 1.71637 1.86133 Alpha virt. eigenvalues -- 1.91125 1.93720 1.97934 1.99312 2.06400 Alpha virt. eigenvalues -- 2.14249 2.18741 2.24259 2.26737 2.37793 Alpha virt. eigenvalues -- 2.42045 2.52275 2.55134 2.68947 2.71584 Alpha virt. eigenvalues -- 2.72852 2.86860 2.90458 3.10264 3.91138 Alpha virt. eigenvalues -- 4.02926 4.14598 4.29394 4.33731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17678 -19.17675 -10.29284 -10.23516 -10.23426 1 1 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 2 2S 0.00024 0.00028 0.04864 -0.00046 0.00000 3 2PX 0.00017 0.00020 0.00103 0.00016 0.00000 4 2PY 0.00032 -0.00027 0.00000 0.00000 0.00001 5 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 6 3S -0.00183 -0.00213 -0.01356 0.00268 0.00002 7 3PX -0.00050 -0.00058 -0.00058 0.00191 0.00001 8 3PY -0.00090 0.00078 0.00000 0.00000 0.00029 9 3PZ 0.00023 0.00027 -0.00043 0.00030 0.00000 10 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 11 4YY 0.00024 0.00029 -0.00873 0.00005 0.00000 12 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 13 4XY 0.00014 -0.00012 0.00000 0.00000 -0.00007 14 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 15 4YZ -0.00005 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S 0.00000 -0.00001 -0.00010 0.70633 -0.69761 17 2S 0.00028 0.00006 -0.00034 0.03449 -0.03475 18 2PX -0.00035 0.00004 -0.00006 -0.00078 0.00077 19 2PY 0.00015 0.00005 0.00015 0.00042 0.00010 20 2PZ -0.00004 0.00000 0.00000 -0.00003 0.00006 21 3S -0.00209 0.00026 0.00055 -0.00476 0.01143 22 3PX 0.00150 -0.00073 -0.00114 0.00018 0.00015 23 3PY -0.00044 -0.00028 -0.00080 -0.00010 -0.00280 24 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 25 4XX 0.00012 -0.00004 0.00018 -0.00656 0.00613 26 4YY 0.00009 -0.00011 -0.00001 -0.00663 0.00624 27 4ZZ 0.00002 -0.00003 -0.00012 -0.00700 0.00675 28 4XY -0.00010 -0.00005 0.00002 -0.00002 -0.00004 29 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 30 4YZ -0.00002 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 0.00000 -0.00010 0.69727 0.70666 32 2S 0.00002 0.00028 -0.00034 0.03404 0.03519 33 2PX 0.00009 -0.00034 -0.00006 -0.00077 -0.00078 34 2PY -0.00003 -0.00015 -0.00015 -0.00042 0.00010 35 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 36 3S 0.00057 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0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00118 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27078 62 3PZ 0.00000 0.42631 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00578 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02567 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44881 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53912 72 2PY 0.00000 0.66471 73 2PZ 0.00000 0.00000 0.82415 74 3S 0.00000 0.00000 0.00000 0.73072 75 3PX 0.13999 0.00000 0.00000 0.00000 0.14724 76 3PY 0.00000 0.21209 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29539 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27083 77 3PZ 0.00000 0.42629 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67251 4 2PY 0.53048 5 2PZ 0.78006 6 3S 0.45827 7 3PX 0.18289 8 3PY 0.09874 9 3PZ 0.29805 10 4XX 0.00607 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02009 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70768 18 2PX 0.62563 19 2PY 0.77074 20 2PZ 0.64302 21 3S 0.44909 22 3PX 0.11657 23 3PY 0.16232 24 3PZ 0.43848 25 4XX 0.01379 26 4YY 0.00872 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62547 34 2PY 0.77081 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43847 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30150 48 5 H 1S 0.52713 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53982 53 2S 0.32552 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96228 58 2PZ 1.13061 59 3S 1.00050 60 3PX 0.40394 61 3PY 0.56001 62 3PZ 0.68734 63 4XX 0.01030 64 4YY -0.00008 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90234 71 2PX 0.81762 72 2PY 0.96239 73 2PZ 1.13060 74 3S 1.00044 75 3PX 0.40384 76 3PY 0.56006 77 3PZ 0.68730 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 81 4XY 0.01076 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655117 -0.060704 -0.060694 0.370637 0.006377 0.006380 2 C -0.060704 4.824588 0.629397 0.004582 0.372554 -0.041803 3 C -0.060694 0.629397 4.824577 0.004570 -0.041806 0.372544 4 H 0.370637 0.004582 0.004570 0.593433 -0.000197 -0.000198 5 H 0.006377 0.372554 -0.041806 -0.000197 0.529473 0.000925 6 H 0.006380 -0.041803 0.372544 -0.000198 0.000925 0.529502 7 H 0.352139 0.007472 0.007503 -0.067025 -0.000052 -0.000051 8 O 0.264389 -0.046082 0.249805 -0.032275 0.002674 -0.034822 9 O 0.264416 0.249816 -0.046104 -0.032284 -0.034804 0.002675 7 8 9 1 C 0.352139 0.264389 0.264416 2 C 0.007472 -0.046082 0.249816 3 C 0.007503 0.249805 -0.046104 4 H -0.067025 -0.032275 -0.032284 5 H -0.000052 0.002674 -0.034804 6 H -0.000051 -0.034822 0.002675 7 H 0.673578 -0.054118 -0.054101 8 O -0.054118 8.165858 -0.042672 9 O -0.054101 -0.042672 8.165753 Mulliken charges: 1 1 C 0.201945 2 C 0.060180 3 C 0.060209 4 H 0.158757 5 H 0.164857 6 H 0.164847 7 H 0.134656 8 O -0.472757 9 O -0.472693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495357 2 C 0.225037 3 C 0.225056 8 O -0.472757 9 O -0.472693 Electronic spatial extent (au): = 296.4396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5942 Y= 0.0003 Z= 0.3870 Tot= 0.7091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0480 YY= -30.8563 ZZ= -29.5563 XY= -0.0018 XZ= 0.1004 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7722 YY= -3.0361 ZZ= -1.7361 XY= -0.0018 XZ= 0.1004 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0984 YYY= -0.0045 ZZZ= -0.8326 XYY= 6.3056 XXY= 0.0041 XXZ= -0.3963 XZZ= -3.2734 YZZ= 0.0007 YYZ= 0.3637 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6645 YYYY= -155.0492 ZZZZ= -35.1684 XXXY= 0.0067 XXXZ= 3.0387 YYYX= -0.0069 YYYZ= -0.0033 ZZZX= -0.1106 ZZZY= -0.0010 XXYY= -46.7656 XXZZ= -36.6549 YYZZ= -32.2960 XXYZ= -0.0052 YYXZ= 0.0878 ZZXY= 0.0001 N-N= 1.776616127319D+02 E-N=-9.803289303962D+02 KE= 2.647882709178D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176775 29.026993 2 O -19.176752 29.027038 3 O -10.292842 15.888548 4 O -10.235161 15.873856 5 O -10.234260 15.887495 6 O -1.109312 2.289706 7 O -1.013658 2.786228 8 O -0.769469 1.767287 9 O -0.650078 1.926289 10 O -0.613111 1.765268 11 O -0.539365 1.341886 12 O -0.505174 1.277302 13 O -0.452069 1.630889 14 O -0.441434 1.750107 15 O -0.388695 2.034460 16 O -0.367124 2.412139 17 O -0.352481 1.370692 18 O -0.337727 2.362095 19 O -0.195907 1.975859 20 V 0.037971 1.654386 21 V 0.115596 1.811443 22 V 0.119240 1.062304 23 V 0.130594 1.301635 24 V 0.141137 1.853825 25 V 0.166525 1.457195 26 V 0.166777 1.208546 27 V 0.194665 2.514343 28 V 0.324185 1.769980 29 V 0.391473 2.409927 30 V 0.482883 1.804293 31 V 0.518157 2.099115 32 V 0.533190 2.400751 33 V 0.545194 2.660851 34 V 0.580456 1.856248 35 V 0.604339 2.568454 36 V 0.622945 2.167849 37 V 0.668678 2.012278 38 V 0.729442 2.129853 39 V 0.809655 2.682889 40 V 0.827827 2.796801 41 V 0.832510 2.633891 42 V 0.868435 2.432660 43 V 0.898909 2.691824 44 V 0.960087 3.301888 45 V 1.007028 2.499068 46 V 1.034328 2.497806 47 V 1.057506 3.079862 48 V 1.059689 2.786577 49 V 1.153584 2.738269 50 V 1.213421 2.662201 51 V 1.287190 3.091287 52 V 1.393929 2.491832 53 V 1.441404 2.704924 54 V 1.454205 2.736665 55 V 1.518156 2.852362 56 V 1.571283 2.712045 57 V 1.685477 2.816010 58 V 1.716371 2.747074 59 V 1.861327 3.319615 60 V 1.911253 3.619131 61 V 1.937197 3.620725 62 V 1.979341 3.839640 63 V 1.993122 3.554165 64 V 2.064005 3.604996 65 V 2.142493 3.557419 66 V 2.187405 3.889109 67 V 2.242588 3.531746 68 V 2.267373 3.590969 69 V 2.377935 3.637028 70 V 2.420451 3.728243 71 V 2.522748 3.775965 72 V 2.551340 4.350653 73 V 2.689469 4.423380 74 V 2.715836 4.284165 75 V 2.728518 4.876564 76 V 2.868602 4.608903 77 V 2.904575 4.700053 78 V 3.102636 4.777183 79 V 3.911381 10.626430 80 V 4.029262 11.035461 81 V 4.145984 10.299121 82 V 4.293944 10.139421 83 V 4.337312 10.004259 Total kinetic energy from orbitals= 2.647882709178D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C3H4O2|ST4215|19-O ct-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.0684484649,-0. 0031609572,-0.251666177|C,-1.0348576278,0.6901363628,-0.0805757165|C,- 1.0547695567,-0.6395909144,-0.1069533457|H,1.9124375499,-0.0295556014, 0.4429581184|H,-1.8185154508,1.4309041405,-0.070195412|H,-1.8598802506 ,-1.3567743288,-0.1266325057|H,1.4194802271,0.0123952277,-1.2981531377 |O,0.2375481289,-1.146274464,-0.046007359|O,0.2718757151,1.155021585,- 0.0000901948||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD= 6.696e-009|RMSF=3.537e-005|Dipole=-0.2403504,0.0065661,-0.1414998|Quad rupole=3.5436787,-2.2557207,-1.287958,-0.0835909,-0.1445298,-0.016232| PG=C01 [X(C3H4O2)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:32:21 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0684484649,-0.0031609572,-0.251666177 C,0,-1.0348576278,0.6901363628,-0.0805757165 C,0,-1.0547695567,-0.6395909144,-0.1069533457 H,0,1.9124375499,-0.0295556014,0.4429581184 H,0,-1.8185154508,1.4309041405,-0.070195412 H,0,-1.8598802506,-1.3567743288,-0.1266325057 H,0,1.4194802271,0.0123952277,-1.2981531377 O,0,0.2375481289,-1.146274464,-0.046007359 O,0,0.2718757151,1.155021585,-0.0000901948 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4281 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9241 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7735 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7696 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.44 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4487 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4144 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5326 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4717 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9417 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5612 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4728 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9155 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0604 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0679 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 137.4447 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -100.5949 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 18.1399 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -137.4554 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 100.5811 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -18.1481 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0822 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -177.185 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 177.2552 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.012 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 11.3568 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -170.9797 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -11.3373 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 170.9198 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068448 -0.003161 -0.251666 2 6 0 -1.034858 0.690136 -0.080576 3 6 0 -1.054770 -0.639591 -0.106953 4 1 0 1.912438 -0.029556 0.442958 5 1 0 -1.818515 1.430904 -0.070195 6 1 0 -1.859880 -1.356774 -0.126633 7 1 0 1.419480 0.012395 -1.298153 8 8 0 0.237548 -1.146274 -0.046007 9 8 0 0.271876 1.155022 -0.000090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221223 0.000000 3 C 2.221270 1.330138 0.000000 4 H 1.093397 3.078732 3.078776 0.000000 5 H 3.228627 1.078408 2.207172 4.039341 0.000000 6 H 3.228469 2.207403 1.078398 4.039347 2.788557 7 H 1.103902 2.822340 2.822402 1.810037 3.742281 8 O 1.428075 2.234416 1.389434 2.071570 3.296943 9 O 1.428008 1.389298 2.234288 2.071463 2.109683 6 7 8 9 6 H 0.000000 7 H 3.741830 0.000000 8 O 2.109506 2.075415 0.000000 9 O 3.296895 2.075466 2.302010 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 -1.137040 0.000260 0.093618 2 6 0 0.981501 0.664911 0.031543 3 6 0 0.981283 -0.665227 0.031366 4 1 0 -1.949035 0.000514 -0.638625 5 1 0 1.775284 1.393789 0.071663 6 1 0 1.774396 -1.394768 0.072411 7 1 0 -1.534791 0.000242 1.123373 8 8 0 -0.314032 -1.150970 -0.098023 9 8 0 -0.313509 1.151040 -0.097976 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519175 8.5602714 4.5428855 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.148693491242 0.000491835019 0.176913131884 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.148693491242 0.000491835019 0.176913131884 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.148693491242 0.000491835019 0.176913131884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.148693491242 0.000491835019 0.176913131884 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854768861986 1.256499152490 0.059608221833 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.854768861986 1.256499152490 0.059608221833 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.854768861986 1.256499152490 0.059608221833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854768861986 1.256499152490 0.059608221833 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.854356130622 -1.257097186017 0.059272927735 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.854356130622 -1.257097186017 0.059272927735 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.854356130622 -1.257097186017 0.059272927735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.854356130622 -1.257097186017 0.059272927735 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.683142695335 0.000971438462 -1.206826273697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.683142695335 0.000971438462 -1.206826273697 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.354801350994 2.633879033780 0.135423147170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.354801350994 2.633879033780 0.135423147170 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.353123127930 -2.635728629911 0.136836428201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.353123127930 -2.635728629911 0.136836428201 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.900333925538 0.000457056950 2.122867188727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.900333925538 0.000457056950 2.122867188727 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.593433917018 -2.175018075891 -0.185235784102 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.593433917018 -2.175018075891 -0.185235784102 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.593433917018 -2.175018075891 -0.185235784102 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.593433917018 -2.175018075891 -0.185235784102 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.592445691262 2.175150362361 -0.185147488286 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 -0.592445691262 2.175150362361 -0.185147488286 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 -0.592445691262 2.175150362361 -0.185147488286 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.592445691262 2.175150362361 -0.185147488286 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 177.6616127319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\dioxole_optfreq_631G(d).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=7023223. 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) = -267.110479093 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.51D-13 9.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 156 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17678 -19.17675 -10.29284 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10931 -1.01366 -0.76947 -0.65008 -0.61311 Alpha occ. eigenvalues -- -0.53936 -0.50517 -0.45207 -0.44143 -0.38870 Alpha occ. eigenvalues -- -0.36712 -0.35248 -0.33773 -0.19591 Alpha virt. eigenvalues -- 0.03797 0.11560 0.11924 0.13059 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19466 0.32419 0.39147 Alpha virt. eigenvalues -- 0.48288 0.51816 0.53319 0.54519 0.58046 Alpha virt. eigenvalues -- 0.60434 0.62295 0.66868 0.72944 0.80966 Alpha virt. eigenvalues -- 0.82783 0.83251 0.86843 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00703 1.03433 1.05751 1.05969 1.15358 Alpha virt. eigenvalues -- 1.21342 1.28719 1.39393 1.44140 1.45421 Alpha virt. eigenvalues -- 1.51816 1.57128 1.68548 1.71637 1.86133 Alpha virt. eigenvalues -- 1.91125 1.93720 1.97934 1.99312 2.06400 Alpha virt. eigenvalues -- 2.14249 2.18741 2.24259 2.26737 2.37793 Alpha virt. eigenvalues -- 2.42045 2.52275 2.55134 2.68947 2.71584 Alpha virt. eigenvalues -- 2.72852 2.86860 2.90458 3.10264 3.91138 Alpha virt. eigenvalues -- 4.02926 4.14598 4.29394 4.33731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17678 -19.17675 -10.29284 -10.23516 -10.23426 1 1 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 2 2S 0.00024 0.00028 0.04864 -0.00046 0.00000 3 2PX 0.00017 0.00020 0.00103 0.00016 0.00000 4 2PY 0.00032 -0.00027 0.00000 0.00000 0.00001 5 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 6 3S -0.00183 -0.00213 -0.01356 0.00268 0.00002 7 3PX -0.00049 -0.00058 -0.00058 0.00191 0.00001 8 3PY -0.00090 0.00078 0.00000 0.00000 0.00029 9 3PZ 0.00023 0.00027 -0.00043 0.00030 0.00000 10 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 11 4YY 0.00024 0.00029 -0.00873 0.00005 0.00000 12 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 13 4XY 0.00014 -0.00012 0.00000 0.00000 -0.00007 14 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 15 4YZ -0.00005 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S 0.00000 -0.00001 -0.00010 0.70637 -0.69757 17 2S 0.00028 0.00006 -0.00034 0.03449 -0.03474 18 2PX -0.00035 0.00004 -0.00006 -0.00078 0.00077 19 2PY 0.00015 0.00005 0.00015 0.00042 0.00010 20 2PZ -0.00004 0.00000 0.00000 -0.00003 0.00006 21 3S -0.00209 0.00025 0.00055 -0.00476 0.01143 22 3PX 0.00150 -0.00073 -0.00114 0.00018 0.00015 23 3PY -0.00044 -0.00028 -0.00080 -0.00010 -0.00280 24 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 25 4XX 0.00012 -0.00004 0.00018 -0.00656 0.00613 26 4YY 0.00009 -0.00011 -0.00001 -0.00663 0.00624 27 4ZZ 0.00002 -0.00003 -0.00012 -0.00700 0.00675 28 4XY -0.00010 -0.00005 0.00002 -0.00002 -0.00004 29 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 30 4YZ -0.00002 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 0.00000 -0.00010 0.69723 0.70670 32 2S 0.00002 0.00028 -0.00034 0.03404 0.03519 33 2PX 0.00009 -0.00034 -0.00006 -0.00077 -0.00078 34 2PY -0.00003 -0.00015 -0.00015 -0.00042 0.00010 35 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 36 3S 0.00057 -0.00203 0.00055 -0.00461 -0.01149 37 3PX -0.00095 0.00138 -0.00114 0.00018 -0.00014 38 3PY 0.00021 0.00048 0.00080 0.00013 -0.00280 39 3PZ -0.00005 0.00017 0.00001 -0.00005 0.00001 40 4XX -0.00006 0.00011 0.00018 -0.00648 -0.00621 41 4YY -0.00012 0.00007 -0.00001 -0.00655 -0.00632 42 4ZZ -0.00004 0.00001 -0.00012 -0.00692 -0.00684 43 4XY 0.00004 0.00010 -0.00002 0.00002 -0.00004 44 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 45 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 46 4 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 47 2S 0.00009 0.00010 0.00236 0.00035 0.00000 48 5 H 1S 0.00007 0.00010 0.00008 -0.00044 0.00031 49 2S -0.00013 0.00026 0.00066 0.00115 -0.00120 50 6 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00031 51 2S 0.00028 -0.00009 0.00066 0.00114 0.00121 52 7 H 1S 0.00009 0.00010 -0.00007 -0.00024 0.00000 53 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S -0.07595 0.98982 -0.00007 0.00004 -0.00005 55 2S -0.00189 0.02573 0.00000 0.00043 0.00011 56 2PX -0.00004 0.00029 0.00010 -0.00003 -0.00003 57 2PY -0.00009 0.00088 0.00001 0.00007 -0.00003 58 2PZ 0.00000 0.00017 -0.00001 0.00004 -0.00001 59 3S -0.00132 0.01284 0.00124 -0.00178 0.00047 60 3PX -0.00013 0.00025 -0.00058 -0.00030 -0.00074 61 3PY 0.00002 0.00040 -0.00046 -0.00099 -0.00020 62 3PZ -0.00007 0.00007 0.00001 -0.00034 -0.00005 63 4XX 0.00064 -0.00816 -0.00023 -0.00019 -0.00052 64 4YY 0.00060 -0.00820 -0.00054 0.00014 -0.00013 65 4ZZ 0.00067 -0.00810 0.00010 0.00040 0.00020 66 4XY -0.00001 0.00001 0.00024 -0.00011 -0.00028 67 4XZ 0.00002 0.00001 0.00002 -0.00005 -0.00009 68 4YZ 0.00000 -0.00002 -0.00011 -0.00010 -0.00004 69 9 O 1S 0.98981 0.07597 -0.00007 0.00004 0.00005 70 2S 0.02572 0.00206 0.00000 0.00043 -0.00011 71 2PX 0.00029 0.00001 0.00010 -0.00003 0.00003 72 2PY -0.00089 -0.00005 -0.00001 -0.00007 -0.00003 73 2PZ 0.00017 0.00002 -0.00001 0.00004 0.00001 74 3S 0.01289 0.00065 0.00123 -0.00178 -0.00049 75 3PX 0.00027 -0.00009 -0.00058 -0.00031 0.00073 76 3PY -0.00039 -0.00008 0.00046 0.00099 -0.00018 77 3PZ 0.00008 -0.00006 0.00001 -0.00034 0.00005 78 4XX -0.00816 -0.00061 -0.00023 -0.00020 0.00051 79 4YY -0.00820 -0.00066 -0.00054 0.00014 0.00013 80 4ZZ -0.00810 -0.00058 0.00010 0.00041 -0.00019 81 4XY -0.00001 0.00001 -0.00024 0.00011 -0.00028 82 4XZ 0.00000 0.00002 0.00002 -0.00005 0.00009 83 4YZ 0.00002 0.00000 0.00011 0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01366 -0.76947 -0.65008 -0.61311 1 1 C 1S -0.08251 -0.00003 0.11311 -0.12824 0.00004 2 2S 0.15886 0.00007 -0.23781 0.26935 -0.00009 3 2PX 0.08471 0.00000 0.01020 -0.08639 0.00011 4 2PY 0.00003 -0.12689 -0.00004 0.00008 0.21809 5 2PZ -0.01563 -0.00001 0.01359 0.02180 -0.00002 6 3S 0.02884 0.00001 -0.16667 0.25459 -0.00009 7 3PX -0.01161 -0.00001 0.01385 -0.03060 0.00003 8 3PY 0.00000 -0.00553 -0.00001 0.00002 0.05636 9 3PZ 0.00604 0.00000 -0.00129 0.01575 -0.00001 10 4XX 0.00705 -0.00001 0.00797 -0.00235 0.00001 11 4YY 0.00720 0.00001 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 -0.00001 13 4XY 0.00001 -0.02446 -0.00001 0.00000 0.01824 14 4XZ -0.00281 0.00000 -0.00048 0.00378 0.00000 15 4YZ 0.00000 0.00514 0.00000 -0.00001 -0.00689 16 2 C 1S -0.05893 0.04448 -0.13165 -0.06782 0.09895 17 2S 0.10888 -0.08519 0.26496 0.13716 -0.20541 18 2PX -0.07568 0.07490 0.00342 0.11511 -0.00288 19 2PY -0.00965 -0.04795 -0.08110 -0.16439 -0.14870 20 2PZ -0.00607 0.00652 -0.00353 0.01950 0.00554 21 3S 0.03816 0.01289 0.17511 0.10885 -0.17888 22 3PX 0.00538 -0.03694 0.01209 0.03220 -0.02019 23 3PY 0.00231 -0.02735 -0.00855 -0.02794 -0.03953 24 3PZ 0.00108 -0.00274 0.00092 0.00666 -0.00048 25 4XX 0.01170 -0.01443 -0.00541 -0.01368 -0.00550 26 4YY -0.00128 0.00834 0.00770 0.00667 0.00351 27 4ZZ -0.00927 0.00680 -0.01406 -0.00432 0.01076 28 4XY -0.00253 0.00746 0.00279 0.01216 -0.00198 29 4XZ 0.00171 -0.00201 0.00111 -0.00266 -0.00223 30 4YZ -0.00059 0.00085 -0.00018 0.00065 0.00082 31 3 C 1S -0.05889 -0.04452 -0.13163 -0.06787 -0.09894 32 2S 0.10881 0.08525 0.26493 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0.21828 -0.04495 0.00002 -0.06408 16 2 C 1S 0.01502 -0.00772 0.03098 0.08065 -0.04604 17 2S -0.22733 0.00302 -0.22782 -0.53854 0.39533 18 2PX 0.36337 -0.28248 0.28587 -0.03241 0.09510 19 2PY -0.08145 0.42216 -0.23261 0.02008 0.09211 20 2PZ 0.02545 -0.03457 0.03659 -0.01794 0.01304 21 3S -0.66639 0.18967 -0.89131 -0.76991 -2.88335 22 3PX 0.37467 -0.50434 0.87358 0.35753 2.01994 23 3PY -0.23489 0.15339 -0.26713 -0.04169 0.96194 24 3PZ 0.02823 -0.07116 0.11494 0.05500 0.14395 25 4XX -0.44523 0.51372 -0.26702 0.37720 -0.26835 26 4YY 0.19051 -0.60967 0.21796 0.30369 -0.30853 27 4ZZ 0.14693 -0.00908 0.17844 0.38144 -0.10335 28 4XY 0.13349 0.48798 0.86615 -0.13457 -0.05579 29 4XZ -0.03126 0.08112 -0.08318 0.00044 -0.01218 30 4YZ -0.00333 0.04020 0.05754 -0.02410 -0.00086 31 3 C 1S 0.01503 0.00768 -0.03100 0.08065 0.04611 32 2S -0.22692 -0.00207 0.22767 -0.53839 -0.39582 33 2PX 0.36410 0.28131 -0.28579 -0.03231 -0.09516 34 2PY 0.08296 0.42182 -0.23234 -0.02009 0.09209 35 2PZ 0.02549 0.03448 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2.06909 0.45020 -1.96093 18 2PX 0.13553 0.02791 -0.15470 19 2PY -0.13853 -0.04844 -0.29124 20 2PZ 0.00257 0.00320 -0.01763 21 3S 0.41100 0.22265 -1.80462 22 3PX 0.14024 0.10781 -0.08858 23 3PY -0.05828 0.20454 0.38887 24 3PZ 0.03308 -0.01252 -0.00832 25 4XX -1.34238 -0.29528 1.44379 26 4YY -1.18791 -0.22514 1.67815 27 4ZZ -1.18059 -0.19314 1.19442 28 4XY -0.00520 0.00650 -0.07181 29 4XZ -0.02104 0.00313 0.02994 30 4YZ -0.00992 0.00645 -0.00984 31 3 C 1S -0.31717 -0.04732 -0.33211 32 2S 2.06864 0.45132 1.96119 33 2PX 0.13551 0.02797 0.15456 34 2PY 0.13850 0.04826 -0.29129 35 2PZ 0.00254 0.00318 0.01743 36 3S 0.41082 0.22478 1.80456 37 3PX 0.13999 0.10683 0.08851 38 3PY 0.05817 -0.20390 0.38898 39 3PZ 0.03318 -0.01235 0.00859 40 4XX -1.34192 -0.29607 -1.44387 41 4YY -1.18764 -0.22606 -1.67827 42 4ZZ -1.18027 -0.19388 -1.19456 43 4XY 0.00534 -0.00649 -0.07184 44 4XZ -0.02113 0.00314 -0.02996 45 4YZ 0.01008 -0.00643 -0.00993 46 4 H 1S 0.04428 0.11005 -0.00002 47 2S 0.05782 -0.50540 0.00016 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-0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27083 77 3PZ 0.00000 0.42629 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67251 4 2PY 0.53048 5 2PZ 0.78006 6 3S 0.45827 7 3PX 0.18289 8 3PY 0.09874 9 3PZ 0.29805 10 4XX 0.00607 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02009 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70768 18 2PX 0.62562 19 2PY 0.77074 20 2PZ 0.64302 21 3S 0.44909 22 3PX 0.11657 23 3PY 0.16232 24 3PZ 0.43848 25 4XX 0.01379 26 4YY 0.00872 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62547 34 2PY 0.77081 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43847 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30150 48 5 H 1S 0.52713 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53982 53 2S 0.32552 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96228 58 2PZ 1.13061 59 3S 1.00050 60 3PX 0.40394 61 3PY 0.56001 62 3PZ 0.68734 63 4XX 0.01030 64 4YY -0.00008 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90234 71 2PX 0.81762 72 2PY 0.96239 73 2PZ 1.13060 74 3S 1.00044 75 3PX 0.40384 76 3PY 0.56006 77 3PZ 0.68730 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 81 4XY 0.01076 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655117 -0.060704 -0.060694 0.370637 0.006377 0.006380 2 C -0.060704 4.824588 0.629397 0.004582 0.372554 -0.041803 3 C -0.060694 0.629397 4.824576 0.004570 -0.041806 0.372544 4 H 0.370637 0.004582 0.004570 0.593433 -0.000197 -0.000198 5 H 0.006377 0.372554 -0.041806 -0.000197 0.529473 0.000925 6 H 0.006380 -0.041803 0.372544 -0.000198 0.000925 0.529502 7 H 0.352139 0.007472 0.007503 -0.067025 -0.000052 -0.000051 8 O 0.264389 -0.046082 0.249805 -0.032275 0.002674 -0.034822 9 O 0.264416 0.249816 -0.046104 -0.032284 -0.034804 0.002675 7 8 9 1 C 0.352139 0.264389 0.264416 2 C 0.007472 -0.046082 0.249816 3 C 0.007503 0.249805 -0.046104 4 H -0.067025 -0.032275 -0.032284 5 H -0.000052 0.002674 -0.034804 6 H -0.000051 -0.034822 0.002675 7 H 0.673578 -0.054118 -0.054101 8 O -0.054118 8.165858 -0.042672 9 O -0.054101 -0.042672 8.165753 Mulliken charges: 1 1 C 0.201945 2 C 0.060180 3 C 0.060209 4 H 0.158757 5 H 0.164857 6 H 0.164847 7 H 0.134656 8 O -0.472757 9 O -0.472693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495357 2 C 0.225037 3 C 0.225056 8 O -0.472757 9 O -0.472693 APT charges: 1 1 C 0.769993 2 C 0.237616 3 C 0.237558 4 H -0.046167 5 H 0.082450 6 H 0.082449 7 H -0.097113 8 O -0.633379 9 O -0.633407 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626712 2 C 0.320066 3 C 0.320007 8 O -0.633379 9 O -0.633407 Electronic spatial extent (au): = 296.4396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5942 Y= 0.0003 Z= 0.3870 Tot= 0.7091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0480 YY= -30.8563 ZZ= -29.5563 XY= -0.0018 XZ= 0.1004 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7722 YY= -3.0361 ZZ= -1.7361 XY= -0.0018 XZ= 0.1004 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0984 YYY= -0.0045 ZZZ= -0.8326 XYY= 6.3056 XXY= 0.0041 XXZ= -0.3963 XZZ= -3.2734 YZZ= 0.0007 YYZ= 0.3637 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6645 YYYY= -155.0492 ZZZZ= -35.1684 XXXY= 0.0067 XXXZ= 3.0387 YYYX= -0.0069 YYYZ= -0.0033 ZZZX= -0.1107 ZZZY= -0.0010 XXYY= -46.7656 XXZZ= -36.6549 YYZZ= -32.2960 XXYZ= -0.0052 YYXZ= 0.0878 ZZXY= 0.0001 N-N= 1.776616127319D+02 E-N=-9.803289301198D+02 KE= 2.647882710089D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176775 29.026992 2 O -19.176752 29.027038 3 O -10.292842 15.888548 4 O -10.235161 15.873856 5 O -10.234260 15.887495 6 O -1.109312 2.289706 7 O -1.013658 2.786228 8 O -0.769469 1.767287 9 O -0.650078 1.926289 10 O -0.613111 1.765268 11 O -0.539365 1.341886 12 O -0.505174 1.277302 13 O -0.452069 1.630889 14 O -0.441434 1.750107 15 O -0.388695 2.034460 16 O -0.367124 2.412139 17 O -0.352481 1.370692 18 O -0.337727 2.362095 19 O -0.195907 1.975859 20 V 0.037971 1.654386 21 V 0.115596 1.811444 22 V 0.119240 1.062303 23 V 0.130594 1.301635 24 V 0.141137 1.853826 25 V 0.166526 1.457195 26 V 0.166777 1.208546 27 V 0.194665 2.514343 28 V 0.324185 1.769980 29 V 0.391473 2.409927 30 V 0.482883 1.804293 31 V 0.518157 2.099116 32 V 0.533190 2.400751 33 V 0.545194 2.660851 34 V 0.580456 1.856248 35 V 0.604339 2.568454 36 V 0.622945 2.167849 37 V 0.668678 2.012278 38 V 0.729442 2.129853 39 V 0.809655 2.682889 40 V 0.827827 2.796801 41 V 0.832510 2.633891 42 V 0.868435 2.432660 43 V 0.898909 2.691824 44 V 0.960087 3.301888 45 V 1.007028 2.499069 46 V 1.034328 2.497806 47 V 1.057506 3.079862 48 V 1.059689 2.786577 49 V 1.153584 2.738269 50 V 1.213421 2.662201 51 V 1.287190 3.091287 52 V 1.393929 2.491832 53 V 1.441404 2.704924 54 V 1.454205 2.736665 55 V 1.518156 2.852362 56 V 1.571283 2.712045 57 V 1.685477 2.816010 58 V 1.716371 2.747074 59 V 1.861327 3.319614 60 V 1.911253 3.619131 61 V 1.937197 3.620725 62 V 1.979341 3.839640 63 V 1.993122 3.554165 64 V 2.064005 3.604996 65 V 2.142493 3.557419 66 V 2.187405 3.889109 67 V 2.242588 3.531746 68 V 2.267373 3.590969 69 V 2.377935 3.637028 70 V 2.420451 3.728243 71 V 2.522748 3.775965 72 V 2.551340 4.350653 73 V 2.689469 4.423380 74 V 2.715836 4.284165 75 V 2.728518 4.876564 76 V 2.868602 4.608903 77 V 2.904575 4.700054 78 V 3.102636 4.777183 79 V 3.911381 10.626430 80 V 4.029262 11.035461 81 V 4.145984 10.299121 82 V 4.293944 10.139421 83 V 4.337312 10.004259 Total kinetic energy from orbitals= 2.647882710089D+02 Exact polarizability: 40.132 -0.001 37.496 -0.076 0.001 22.089 Approx polarizability: 51.837 0.002 68.282 0.488 0.008 30.554 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0009 -0.0007 3.9588 6.1158 6.5765 Low frequencies --- 152.0363 509.7237 715.4468 Diagonal vibrational polarizability: 4.9499422 3.8903498 16.6606122 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.0361 509.7237 715.4468 Red. masses -- 2.6207 4.5515 1.4423 Frc consts -- 0.0357 0.6968 0.4350 IR Inten -- 11.2872 0.1336 44.2994 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 -0.01 2 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 3 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 4 1 -0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 5 1 -0.03 0.00 0.21 -0.03 0.01 0.58 0.02 0.05 -0.69 6 1 -0.03 0.00 0.21 0.03 0.01 -0.58 0.02 -0.05 -0.69 7 1 0.55 0.00 0.37 0.00 0.13 0.00 -0.06 0.00 -0.01 8 8 -0.01 0.02 -0.18 0.01 -0.03 0.18 0.00 0.09 -0.02 9 8 -0.01 -0.02 -0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.6762 780.2350 885.4864 Red. masses -- 3.6548 1.2719 8.1915 Frc consts -- 1.1308 0.4562 3.7842 IR Inten -- 12.9844 0.1979 15.7604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 0.11 -0.01 -0.07 0.00 -0.01 -0.11 0.19 0.33 0.00 3 6 0.11 0.01 -0.07 0.00 -0.01 0.11 -0.19 0.33 0.00 4 1 -0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 5 1 -0.13 0.22 0.53 -0.06 0.01 0.70 0.21 0.34 0.16 6 1 -0.13 -0.22 0.53 0.06 0.01 -0.70 -0.21 0.34 -0.16 7 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 8 -0.01 0.26 0.00 0.01 0.00 0.01 -0.28 -0.17 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 -0.01 0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 943.8544 1008.9384 1023.7767 Red. masses -- 3.4703 4.6246 5.4007 Frc consts -- 1.8215 2.7737 3.3351 IR Inten -- 90.9336 15.9049 15.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 -0.12 2 6 -0.05 0.03 -0.02 0.32 0.03 -0.01 -0.22 0.00 -0.02 3 6 0.05 0.03 0.02 -0.32 0.03 0.01 -0.22 0.00 -0.02 4 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 -0.05 5 1 -0.32 0.32 -0.10 0.49 -0.16 -0.01 -0.32 0.08 0.01 6 1 0.33 0.32 0.10 -0.50 -0.16 0.01 -0.32 -0.08 0.01 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 -0.08 8 8 0.02 -0.19 -0.04 0.19 -0.05 0.00 -0.01 0.17 0.07 9 8 -0.02 -0.19 0.04 -0.19 -0.05 0.00 -0.01 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.0869 1167.1501 1205.5385 Red. masses -- 1.7679 1.5614 2.3248 Frc consts -- 1.3091 1.2532 1.9907 IR Inten -- 34.0842 14.4485 171.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 0.09 0.00 0.16 0.12 0.00 -0.03 2 6 0.11 0.06 0.01 0.02 0.03 0.01 0.11 -0.02 0.01 3 6 0.11 -0.06 0.01 0.02 -0.03 0.01 0.11 0.02 0.01 4 1 -0.19 0.00 0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 5 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 6 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 0.50 0.43 0.04 7 1 0.32 0.00 0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 8 8 -0.08 -0.04 0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.5797 1315.5696 1466.7180 Red. masses -- 1.0786 1.2804 1.3630 Frc consts -- 0.9468 1.3057 1.7276 IR Inten -- 0.7402 2.4698 8.3194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 3 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 6 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 9 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.3912 1702.6279 2974.2031 Red. masses -- 1.1056 5.8161 1.0724 Frc consts -- 1.6002 9.9339 5.5893 IR Inten -- 7.2769 29.6767 125.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 -0.03 0.00 -0.01 -0.04 0.00 0.07 2 6 -0.01 0.00 0.00 -0.07 0.46 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 -0.45 0.00 0.54 -0.07 0.00 0.03 0.12 0.00 0.13 5 1 -0.01 0.00 0.00 0.52 -0.04 0.05 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.52 0.04 0.05 0.00 0.00 0.00 7 1 -0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 -0.92 8 8 0.01 -0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 9 8 0.01 0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.1533 3300.7835 3326.1421 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2762 6.9875 7.2547 IR Inten -- 50.3293 1.4508 1.6080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 4 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 6 1 0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 7 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60387 210.82757 397.26759 X 0.00072 0.99999 -0.00424 Y 1.00000 -0.00072 -0.00002 Z 0.00002 0.00424 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41083 0.21802 Rotational constants (GHZ): 8.95192 8.56027 4.54289 Zero-point vibrational energy 180798.3 (Joules/Mol) 43.21183 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.75 733.38 1029.37 1042.65 1122.58 (Kelvin) 1274.02 1357.99 1451.64 1472.98 1612.99 1679.27 1734.50 1756.14 1892.81 2110.28 2255.12 2449.70 4279.21 4482.01 4749.09 4785.57 Zero-point correction= 0.068862 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041832 Sum of electronic and zero-point Energies= -267.041617 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.243 67.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.281 4.748 Vibration 1 0.619 1.900 2.647 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.573897D-19 -19.241166 -44.304421 Total V=0 0.271201D+13 12.433291 28.628710 Vib (Bot) 0.513556D-31 -31.289412 -72.046534 Vib (Bot) 1 0.133290D+01 0.124798 0.287358 Vib (Bot) 2 0.319643D+00 -0.495335 -1.140552 Vib (V=0) 0.242686D+01 0.385044 0.886598 Vib (V=0) 1 0.192360D+01 0.284114 0.654196 Vib (V=0) 2 0.109344D+01 0.038795 0.089329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465159D+05 4.667601 10.747549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044629 -0.000036603 0.000033624 2 6 -0.000080688 -0.000099249 0.000021041 3 6 0.000023109 0.000005539 -0.000044197 4 1 0.000005618 -0.000002641 -0.000016774 5 1 0.000033632 0.000026302 -0.000012542 6 1 -0.000003237 0.000004590 0.000023156 7 1 0.000016634 0.000009965 -0.000011514 8 8 0.000002506 0.000054342 0.000001922 9 8 0.000047055 0.000037754 0.000005284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099249 RMS 0.000035377 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047480 RMS 0.000017247 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 --- 0.00279 0.01130 0.02189 0.03491 0.08371 Eigenvalues --- 0.09254 0.10352 0.10679 0.11507 0.12082 Eigenvalues --- 0.20761 0.26505 0.26674 0.29230 0.32177 Eigenvalues --- 0.34978 0.37905 0.38481 0.38966 0.42470 Eigenvalues --- 0.58832 Angle between quadratic step and forces= 64.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028339 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06622 -0.00001 0.00000 -0.00002 -0.00002 2.06620 R2 2.08607 0.00002 0.00000 0.00008 0.00008 2.08616 R3 2.69867 -0.00003 0.00000 -0.00018 -0.00018 2.69849 R4 2.69854 -0.00001 0.00000 -0.00005 -0.00005 2.69849 R5 2.51360 -0.00003 0.00000 -0.00005 -0.00005 2.51355 R6 2.03790 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R7 2.62539 0.00005 0.00000 0.00021 0.00021 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62565 -0.00002 0.00000 -0.00005 -0.00005 2.62560 A1 1.93599 -0.00001 0.00000 -0.00016 -0.00016 1.93583 A2 1.91591 0.00000 0.00000 0.00003 0.00003 1.91594 A3 1.91584 0.00000 0.00000 0.00010 0.00010 1.91594 A4 1.91009 0.00001 0.00000 0.00010 0.00010 1.91019 A5 1.91024 0.00000 0.00000 -0.00005 -0.00005 1.91019 A6 1.87473 0.00000 0.00000 -0.00002 -0.00002 1.87472 A7 2.31313 0.00004 0.00000 0.00045 0.00045 2.31358 A8 1.92809 0.00000 0.00000 -0.00003 -0.00003 1.92806 A9 2.04102 -0.00004 0.00000 -0.00040 -0.00040 2.04062 A10 2.31363 0.00000 0.00000 -0.00005 -0.00005 2.31358 A11 1.92811 -0.00001 0.00000 -0.00005 -0.00005 1.92806 A12 2.04056 0.00001 0.00000 0.00006 0.00006 2.04062 A13 1.81620 0.00002 0.00000 0.00001 0.00001 1.81621 A14 1.81633 -0.00002 0.00000 -0.00012 -0.00012 1.81621 D1 2.39886 0.00001 0.00000 0.00076 0.00076 2.39962 D2 -1.75571 0.00000 0.00000 0.00064 0.00065 -1.75507 D3 0.31660 0.00001 0.00000 0.00063 0.00063 0.31723 D4 -2.39905 0.00000 0.00000 -0.00057 -0.00057 -2.39962 D5 1.75547 0.00001 0.00000 -0.00040 -0.00040 1.75507 D6 -0.31674 0.00000 0.00000 -0.00048 -0.00048 -0.31723 D7 0.00144 -0.00002 0.00000 -0.00144 -0.00144 0.00000 D8 -3.09246 0.00000 0.00000 -0.00035 -0.00035 -3.09281 D9 3.09369 -0.00001 0.00000 -0.00088 -0.00088 3.09281 D10 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D11 0.19821 0.00000 0.00000 0.00017 0.00017 0.19838 D12 -2.98416 0.00000 0.00000 0.00065 0.00065 -2.98351 D13 -0.19787 0.00000 0.00000 -0.00051 -0.00051 -0.19838 D14 2.98311 0.00001 0.00000 0.00039 0.00039 2.98351 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-5.854951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4281 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3893 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9241 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7735 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7696 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.44 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4487 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4144 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5326 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4717 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9417 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5612 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4728 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9155 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0604 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0679 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.4447 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5949 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.1399 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.4554 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5811 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.1481 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0822 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.185 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2552 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.012 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.3568 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9797 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.3373 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C3H4O2|ST4215|19-O ct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.0684484649,-0.0031609572,-0.25 1666177|C,-1.0348576278,0.6901363628,-0.0805757165|C,-1.0547695567,-0. 6395909144,-0.1069533457|H,1.9124375499,-0.0295556014,0.4429581184|H,- 1.8185154508,1.4309041405,-0.070195412|H,-1.8598802506,-1.3567743288,- 0.1266325057|H,1.4194802271,0.0123952277,-1.2981531377|O,0.2375481289, -1.146274464,-0.046007359|O,0.2718757151,1.155021585,-0.0000901948||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.676e-009|RMSF= 3.538e-005|ZeroPoint=0.0688624|Thermal=0.0731136|Dipole=-0.2403509,0.0 06566,-0.1414999|DipoleDeriv=1.0281054,-0.00428,-0.1555857,-0.0028735, 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ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:33:28 2017.