Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\R eactants\Dioxane\Min(6-31G(d))(2).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 2.29102 1.81115 0. C 2.88581 2.97135 0.2556 C 4.47845 1.42529 0.07348 H 1.25619 1.50831 -0.00994 H 2.50431 3.94286 0.52633 H 4.6824 2.04064 -0.77778 O 3.22752 0.83474 -0.30797 O 4.26602 2.83802 0.13649 H 5.45663 1.02126 -0.08404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 estimate D2E/DX2 ! ! R2 R(1,4) 1.0783 estimate D2E/DX2 ! ! R3 R(1,7) 1.3875 estimate D2E/DX2 ! ! R4 R(2,5) 1.0783 estimate D2E/DX2 ! ! R5 R(2,8) 1.3917 estimate D2E/DX2 ! ! R6 R(3,6) 1.07 estimate D2E/DX2 ! ! R7 R(3,7) 1.435 estimate D2E/DX2 ! ! R8 R(3,8) 1.43 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 132.5843 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.7965 estimate D2E/DX2 ! ! A3 A(4,1,7) 116.6192 estimate D2E/DX2 ! ! A4 A(1,2,5) 132.5862 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.1117 estimate D2E/DX2 ! ! A6 A(5,2,8) 117.3019 estimate D2E/DX2 ! ! A7 A(6,3,7) 101.0318 estimate D2E/DX2 ! ! A8 A(6,3,8) 59.6834 estimate D2E/DX2 ! ! A9 A(6,3,9) 85.7435 estimate D2E/DX2 ! ! A10 A(7,3,8) 106.7856 estimate D2E/DX2 ! ! A11 A(7,3,9) 127.0433 estimate D2E/DX2 ! ! A12 A(8,3,9) 121.0193 estimate D2E/DX2 ! ! A13 A(1,7,3) 103.8732 estimate D2E/DX2 ! ! A14 A(2,8,3) 104.2249 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0056 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 179.8405 estimate D2E/DX2 ! ! D3 D(7,1,2,5) 179.9903 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1635 estimate D2E/DX2 ! ! D5 D(2,1,7,3) 12.5388 estimate D2E/DX2 ! ! D6 D(4,1,7,3) -167.4645 estimate D2E/DX2 ! ! D7 D(1,2,8,3) -12.3486 estimate D2E/DX2 ! ! D8 D(5,2,8,3) 167.5239 estimate D2E/DX2 ! ! D9 D(6,3,7,1) -81.2265 estimate D2E/DX2 ! ! D10 D(8,3,7,1) -19.805 estimate D2E/DX2 ! ! D11 D(9,3,7,1) -174.2302 estimate D2E/DX2 ! ! D12 D(6,3,8,2) 112.9338 estimate D2E/DX2 ! ! D13 D(7,3,8,2) 19.7725 estimate D2E/DX2 ! ! D14 D(9,3,8,2) 176.0653 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 2.291022 1.811145 0.000000 2 6 0 2.885815 2.971349 0.255605 3 6 0 4.478448 1.425294 0.073482 4 1 0 1.256193 1.508307 -0.009942 5 1 0 2.504312 3.942863 0.526334 6 1 0 4.682397 2.040640 -0.777784 7 8 0 3.227516 0.834742 -0.307970 8 8 0 4.266024 2.838024 0.136487 9 1 0 5.456633 1.021263 -0.084044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.222412 2.227092 0.000000 4 H 1.078277 2.206054 3.224404 0.000000 5 H 2.206069 1.078275 3.231167 2.787912 0.000000 6 H 2.525132 2.271964 1.070000 3.551314 3.172259 7 O 1.387527 2.235949 1.434952 2.104430 3.298409 8 O 2.230188 1.391740 1.430000 3.293732 2.115721 9 H 3.263751 3.244580 1.070000 4.229231 4.198154 6 7 8 9 6 H 0.000000 7 O 1.947202 0.000000 8 O 1.282606 2.299822 0.000000 9 H 1.455969 2.248086 2.183301 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 1.098650 -0.453331 -0.012502 2 6 0 0.820194 0.845686 -0.026793 3 6 0 -1.107549 -0.256836 -0.194691 4 1 0 2.026552 -1.001126 -0.052478 5 1 0 1.442225 1.724699 -0.082387 6 1 0 -1.211656 0.206867 0.763975 7 8 0 -0.064281 -1.205559 0.071027 8 8 0 -0.556011 1.040906 0.043153 9 1 0 -2.162551 -0.426331 -0.138635 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1241362 8.6626335 4.5375551 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.076146820620 -0.856670631264 -0.023625035599 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 2.076146820620 -0.856670631264 -0.023625035599 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 2.076146820620 -0.856670631264 -0.023625035599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.076146820620 -0.856670631264 -0.023625035599 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.549941202833 1.598114858901 -0.050631445449 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 1.549941202833 1.598114858901 -0.050631445449 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 1.549941202833 1.598114858901 -0.050631445449 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.549941202833 1.598114858901 -0.050631445449 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.092964567096 -0.485350537120 -0.367912086043 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 -2.092964567096 -0.485350537120 -0.367912086043 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 -2.092964567096 -0.485350537120 -0.367912086043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.092964567096 -0.485350537120 -0.367912086043 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.829627497851 -1.891854301152 -0.099168613554 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 3.829627497851 -1.891854301152 -0.099168613554 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.725409723086 3.259208076863 -0.155688152372 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 2.725409723086 3.259208076863 -0.155688152372 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.289698669064 0.390921914689 1.443704454100 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 -2.289698669064 0.390921914689 1.443704454100 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -0.121473537780 -2.278176063054 0.134220638755 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 O7 Shell 20 SP 3 bf 53 - 56 -0.121473537780 -2.278176063054 0.134220638755 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 O7 Shell 21 SP 1 bf 57 - 60 -0.121473537780 -2.278176063054 0.134220638755 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -0.121473537780 -2.278176063054 0.134220638755 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -1.050707664293 1.967027322980 0.081547576775 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 24 SP 3 bf 68 - 71 -1.050707664293 1.967027322980 0.081547576775 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 25 SP 1 bf 72 - 75 -1.050707664293 1.967027322980 0.081547576775 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -1.050707664293 1.967027322980 0.081547576775 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.086629673433 -0.805647912915 -0.261982009864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.086629673433 -0.805647912915 -0.261982009864 0.1612777588D+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 179.2355810077 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= 2.14D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -266.919394808 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0067 ********************************************************************** 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 -- -19.18662 -19.17051 -10.25111 -10.24013 -10.23866 Alpha occ. eigenvalues -- -1.12820 -1.02065 -0.78776 -0.66422 -0.61610 Alpha occ. eigenvalues -- -0.54652 -0.49169 -0.46062 -0.45319 -0.39972 Alpha occ. eigenvalues -- -0.37118 -0.34740 -0.28360 -0.15160 Alpha virt. eigenvalues -- 0.02909 0.04885 0.11317 0.12300 0.14142 Alpha virt. eigenvalues -- 0.15622 0.16957 0.25621 0.32248 0.39291 Alpha virt. eigenvalues -- 0.49115 0.51704 0.54867 0.55383 0.56428 Alpha virt. eigenvalues -- 0.60109 0.62011 0.66214 0.75486 0.79539 Alpha virt. eigenvalues -- 0.82577 0.84792 0.90830 0.93285 0.95775 Alpha virt. eigenvalues -- 1.00184 1.01356 1.03836 1.05616 1.18919 Alpha virt. eigenvalues -- 1.27085 1.32878 1.36175 1.41746 1.47973 Alpha virt. eigenvalues -- 1.55768 1.58502 1.62624 1.65422 1.78336 Alpha virt. eigenvalues -- 1.87800 1.92613 1.93442 2.04693 2.14533 Alpha virt. eigenvalues -- 2.16423 2.18849 2.25508 2.27784 2.38115 Alpha virt. eigenvalues -- 2.38723 2.51541 2.63291 2.69955 2.72527 Alpha virt. eigenvalues -- 2.76458 2.87807 2.90455 3.10390 3.83736 Alpha virt. eigenvalues -- 4.08904 4.15644 4.27371 4.34057 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18662 -19.17051 -10.25111 -10.24013 -10.23866 1 1 C 1S -0.00001 0.00000 -0.00016 0.93681 -0.32858 2 2S 0.00007 0.00029 -0.00034 0.04608 -0.01663 3 2PX 0.00006 -0.00031 -0.00004 -0.00097 0.00038 4 2PY -0.00004 -0.00022 -0.00013 -0.00052 -0.00020 5 2PZ 0.00000 0.00003 0.00002 0.00002 -0.00003 6 3S 0.00028 -0.00212 0.00057 -0.00915 0.00837 7 3PX -0.00079 0.00134 -0.00136 0.00047 -0.00029 8 3PY 0.00000 0.00077 0.00049 -0.00115 0.00254 9 3PZ 0.00004 -0.00014 -0.00016 0.00011 0.00000 10 4XX -0.00007 0.00007 0.00022 -0.00853 0.00273 11 4YY -0.00010 0.00011 0.00001 -0.00862 0.00283 12 4ZZ -0.00002 0.00001 -0.00011 -0.00919 0.00313 13 4XY 0.00006 0.00009 0.00002 0.00003 0.00003 14 4XZ 0.00001 0.00000 0.00005 -0.00006 0.00001 15 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00002 16 2 C 1S 0.00000 -0.00001 -0.00021 0.32815 0.93696 17 2S 0.00027 0.00004 -0.00029 0.01579 0.04641 18 2PX -0.00040 0.00005 -0.00006 -0.00052 -0.00112 19 2PY 0.00008 0.00006 0.00009 0.00032 -0.00015 20 2PZ 0.00002 0.00000 0.00004 -0.00002 0.00003 21 3S -0.00199 0.00045 0.00023 0.00064 -0.01244 22 3PX 0.00150 -0.00080 -0.00063 0.00066 -0.00046 23 3PY -0.00024 -0.00047 -0.00098 -0.00097 0.00257 24 3PZ -0.00012 0.00003 0.00001 0.00008 0.00003 25 4XX 0.00019 -0.00004 0.00010 -0.00316 -0.00838 26 4YY 0.00005 -0.00013 0.00004 -0.00322 -0.00850 27 4ZZ 0.00002 -0.00003 -0.00008 -0.00329 -0.00913 28 4XY -0.00009 -0.00002 0.00011 -0.00003 0.00006 29 4XZ 0.00000 0.00001 -0.00001 -0.00002 -0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00002 -0.00002 31 3 C 1S -0.00003 0.00001 0.99290 0.00013 0.00010 32 2S 0.00005 0.00024 0.04963 -0.00038 -0.00019 33 2PX 0.00014 0.00026 0.00103 0.00002 0.00001 34 2PY 0.00031 -0.00024 0.00072 0.00001 0.00000 35 2PZ 0.00000 0.00007 0.00117 0.00010 0.00005 36 3S -0.00038 -0.00179 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3PY -0.03659 0.49280 -0.45264 0.74368 2.25674 9 3PZ 1.22984 0.10395 -0.02411 -0.10945 0.14872 10 4XX 0.00671 0.09299 0.02859 0.09148 -0.03346 11 4YY 0.01607 -0.05408 0.00383 0.02864 0.14461 12 4ZZ -0.01026 -0.01284 -0.02161 -0.03376 -0.01038 13 4XY 0.00036 -0.07975 -0.01736 0.03940 -0.02990 14 4XZ 0.01815 0.01677 0.02958 0.00112 0.00094 15 4YZ 0.01983 0.00566 -0.00532 0.00552 -0.00498 16 2 C 1S -0.01178 0.02148 0.02935 0.01455 0.00517 17 2S -0.02431 -0.01334 -0.00934 0.06833 -0.04003 18 2PX 0.12148 0.07632 -0.13645 -0.06561 -0.39713 19 2PY -0.05657 0.16925 -0.27672 -0.08002 -0.78265 20 2PZ 0.72265 -0.01049 -0.07162 -0.07161 0.05519 21 3S 0.31666 -0.46794 0.30971 -0.77970 -2.01242 22 3PX -0.27332 -0.01533 0.54441 0.28057 2.00024 23 3PY -0.12602 -0.50294 0.95667 0.42765 3.54912 24 3PZ -1.20603 0.04998 0.21201 0.16330 -0.22916 25 4XX 0.00378 0.01144 0.01545 0.07441 -0.01491 26 4YY -0.02185 0.02243 0.00400 -0.03838 -0.12166 27 4ZZ 0.00914 -0.01024 -0.01630 -0.00873 0.01158 28 4XY -0.00442 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0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 -0.00003 -0.00001 0.00001 0.00000 68 2S 0.00000 0.00056 0.00024 -0.00054 -0.00001 69 2PX 0.00000 -0.00046 0.00004 -0.00063 0.00000 70 2PY 0.00000 -0.00064 -0.00032 -0.00540 -0.00004 71 2PZ 0.00000 0.00001 0.00000 0.00003 0.00085 72 3S -0.00002 0.01190 0.00265 -0.00154 -0.00023 73 3PX 0.00000 -0.00323 0.00039 -0.00269 0.00001 74 3PY -0.00004 0.00151 -0.00060 -0.02013 -0.00026 75 3PZ 0.00079 0.00010 0.00001 0.00019 0.00865 76 4XX 0.00000 -0.00008 -0.00002 -0.00031 0.00000 77 4YY 0.00000 -0.00021 -0.00003 -0.00004 0.00000 78 4ZZ 0.00000 -0.00001 -0.00002 -0.00003 0.00000 79 4XY 0.00000 -0.00008 -0.00001 -0.00006 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 82 9 H 1S 0.00000 -0.00105 -0.00196 -0.00023 -0.00016 83 2S -0.00021 -0.00453 -0.00712 0.00016 -0.00112 61 62 63 64 65 61 4XX 0.00095 62 4YY -0.00011 0.00317 63 4ZZ 0.00009 -0.00010 0.00082 64 4XY 0.00000 0.00000 0.00000 0.00165 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00053 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00009 -0.00046 -0.00006 0.00005 0.00000 73 3PX 0.00002 0.00004 0.00003 -0.00001 0.00000 74 3PY -0.00023 -0.00043 -0.00004 0.00012 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00002 0.00000 0.00001 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00005 0.00000 0.00000 -0.00001 0.00000 83 2S 0.00023 -0.00010 0.00000 -0.00010 0.00001 66 67 68 69 70 66 4YZ 0.00171 67 8 O 1S 0.00000 2.07673 68 2S 0.00000 -0.04147 0.49942 69 2PX 0.00000 0.00000 0.00000 0.56323 70 2PY 0.00000 0.00000 0.00000 0.00000 0.63420 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04448 0.47122 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.16340 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.20829 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00055 0.00055 0.00000 0.00000 77 4YY 0.00000 -0.00046 -0.00327 0.00000 0.00000 78 4ZZ 0.00000 -0.00037 -0.00581 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00003 -0.00008 -0.00007 83 2S 0.00000 0.00005 -0.00089 -0.00199 -0.00104 71 72 73 74 75 71 2PZ 0.85125 72 3S 0.00000 0.92563 73 3PX 0.00000 0.00000 0.19397 74 3PY 0.00000 0.00000 0.00000 0.28742 75 3PZ 0.31480 0.00000 0.00000 0.00000 0.47640 76 4XX 0.00000 -0.00694 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00961 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.01171 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 -0.00166 -0.00193 -0.00187 -0.00014 83 2S -0.00021 -0.00153 -0.00560 -0.00210 -0.00112 76 77 78 79 80 76 4XX 0.00186 77 4YY -0.00015 0.00271 78 4ZZ 0.00016 -0.00007 0.00080 79 4XY 0.00000 0.00000 0.00000 0.00197 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00087 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00005 -0.00002 0.00000 0.00001 0.00000 83 2S 0.00030 -0.00033 -0.00001 -0.00009 0.00002 81 82 83 81 4YZ 0.00191 82 9 H 1S 0.00000 0.20059 83 2S 0.00001 0.08775 0.10425 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.71046 3 2PX 0.66645 4 2PY 0.73915 5 2PZ 0.62895 6 3S 0.44681 7 3PX 0.13383 8 3PY 0.14225 9 3PZ 0.42828 10 4XX 0.01652 11 4YY 0.00456 12 4ZZ -0.02654 13 4XY 0.02210 14 4XZ 0.00695 15 4YZ 0.01182 16 2 C 1S 1.99167 17 2S 0.70781 18 2PX 0.59137 19 2PY 0.79464 20 2PZ 0.65572 21 3S 0.44647 22 3PX 0.09292 23 3PY 0.17969 24 3PZ 0.44608 25 4XX 0.01162 26 4YY 0.01432 27 4ZZ -0.02616 28 4XY 0.01730 29 4XZ 0.01075 30 4YZ 0.00691 31 3 C 1S 1.99161 32 2S 0.68212 33 2PX 0.67683 34 2PY 0.50327 35 2PZ 0.89767 36 3S 0.45496 37 3PX 0.15032 38 3PY 0.07838 39 3PZ 0.48414 40 4XX 0.02786 41 4YY 0.01127 42 4ZZ -0.00942 43 4XY 0.02214 44 4XZ 0.01045 45 4YZ 0.01545 46 4 H 1S 0.52716 47 2S 0.30546 48 5 H 1S 0.52592 49 2S 0.30797 50 6 H 1S 0.50875 51 2S 0.19876 52 7 O 1S 1.99239 53 2S 0.89836 54 2PX 0.79032 55 2PY 0.97254 56 2PZ 1.14410 57 3S 1.01454 58 3PX 0.38900 59 3PY 0.57614 60 3PZ 0.68686 61 4XX 0.00996 62 4YY -0.00225 63 4ZZ -0.01596 64 4XY 0.01269 65 4XZ 0.00499 66 4YZ 0.00497 67 8 O 1S 1.99242 68 2S 0.89595 69 2PX 0.84648 70 2PY 0.92038 71 2PZ 1.15624 72 3S 1.01618 73 3PX 0.45311 74 3PY 0.52575 75 3PZ 0.66672 76 4XX 0.01082 77 4YY 0.00444 78 4ZZ -0.01471 79 4XY 0.00931 80 4XZ 0.00681 81 4YZ 0.00755 82 9 H 1S 0.50155 83 2S 0.28694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799387 0.625824 -0.036070 0.370576 -0.042204 0.004812 2 C 0.625824 4.839372 -0.026741 -0.042063 0.362637 -0.000372 3 C -0.036070 -0.026741 5.245069 0.005987 0.003343 0.346304 4 H 0.370576 -0.042063 0.005987 0.528630 0.001540 -0.000682 5 H -0.042204 0.362637 0.003343 0.001540 0.539702 -0.002195 6 H 0.004812 -0.000372 0.346304 -0.000682 -0.002195 0.572982 7 O 0.244449 -0.043574 0.147200 -0.034343 0.003260 -0.047702 8 O -0.046659 0.222072 -0.067238 0.003044 -0.032151 -0.127887 9 H 0.003163 0.003938 0.379188 -0.000068 -0.000043 -0.037748 7 8 9 1 C 0.244449 -0.046659 0.003163 2 C -0.043574 0.222072 0.003938 3 C 0.147200 -0.067238 0.379188 4 H -0.034343 0.003044 -0.000068 5 H 0.003260 -0.032151 -0.000043 6 H -0.047702 -0.127887 -0.037748 7 O 8.248314 -0.018922 -0.020041 8 O -0.018922 8.585431 -0.020253 9 H -0.020041 -0.020253 0.480347 Mulliken charges: 1 1 C 0.076722 2 C 0.058906 3 C 0.002957 4 H 0.167380 5 H 0.166111 6 H 0.292488 7 O -0.478641 8 O -0.497438 9 H 0.211515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244102 2 C 0.225016 3 C 0.506961 7 O -0.478641 8 O -0.497438 Electronic spatial extent (au): = 293.2249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5428 Y= 0.6030 Z= 0.4152 Tot= 0.9113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1787 YY= -30.5335 ZZ= -30.4717 XY= 1.0291 XZ= -1.0834 YZ= 0.1796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5493 YY= -2.8055 ZZ= -2.7437 XY= 1.0291 XZ= -1.0834 YZ= 0.1796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9731 YYY= 3.9674 ZZZ= 1.8892 XYY= 5.0200 XXY= -2.9825 XXZ= 1.3907 XZZ= -1.3395 YZZ= 0.1433 YYZ= 0.1142 XYZ= -0.2823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.6497 YYYY= -154.0297 ZZZZ= -32.4585 XXXY= -2.3294 XXXZ= -3.7462 YYYX= 3.6435 YYYZ= -0.2324 ZZZX= -1.9760 ZZZY= -0.1542 XXYY= -47.6664 XXZZ= -39.0805 YYZZ= -31.9120 XXYZ= -0.1831 YYXZ= -0.6589 ZZXY= -1.7684 N-N= 1.792355810077D+02 E-N=-9.835021623017D+02 KE= 2.651316648703D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186617 29.025226 2 O -19.170508 29.027430 3 O -10.251114 15.882492 4 O -10.240126 15.876757 5 O -10.238664 15.884948 6 O -1.128200 2.255161 7 O -1.020652 2.753043 8 O -0.787763 1.725315 9 O -0.664225 1.918891 10 O -0.616099 1.784556 11 O -0.546518 1.356295 12 O -0.491692 1.481067 13 O -0.460623 1.609706 14 O -0.453192 1.655432 15 O -0.399717 2.084751 16 O -0.371180 2.313533 17 O -0.347401 2.327543 18 O -0.283602 1.339331 19 O -0.151600 2.264354 20 V 0.029086 1.572404 21 V 0.048854 1.809684 22 V 0.113167 1.545633 23 V 0.123004 1.490021 24 V 0.141423 1.056170 25 V 0.156219 1.865726 26 V 0.169565 1.621380 27 V 0.256211 2.177309 28 V 0.322475 1.795564 29 V 0.392907 2.415444 30 V 0.491148 1.909277 31 V 0.517041 1.955290 32 V 0.548674 2.326630 33 V 0.553833 2.104286 34 V 0.564279 2.051396 35 V 0.601094 2.554264 36 V 0.620107 2.168086 37 V 0.662143 1.982106 38 V 0.754861 2.410460 39 V 0.795386 2.630794 40 V 0.825771 2.795478 41 V 0.847920 2.457422 42 V 0.908305 2.559281 43 V 0.932848 2.831253 44 V 0.957749 2.958606 45 V 1.001842 3.050989 46 V 1.013558 2.552165 47 V 1.038356 2.581185 48 V 1.056157 2.755243 49 V 1.189189 2.895553 50 V 1.270847 2.602811 51 V 1.328785 3.032698 52 V 1.361752 2.897805 53 V 1.417455 2.728010 54 V 1.479733 2.778610 55 V 1.557685 2.726793 56 V 1.585016 2.864690 57 V 1.626240 2.790747 58 V 1.654223 2.888191 59 V 1.783358 3.036568 60 V 1.878004 3.537587 61 V 1.926125 3.562288 62 V 1.934415 3.538136 63 V 2.046933 3.627385 64 V 2.145328 3.786625 65 V 2.164231 3.505187 66 V 2.188489 4.035562 67 V 2.255083 3.614196 68 V 2.277842 3.631482 69 V 2.381146 3.645257 70 V 2.387227 3.749577 71 V 2.515408 3.772135 72 V 2.632914 4.408816 73 V 2.699551 4.468028 74 V 2.725270 4.845015 75 V 2.764583 4.357646 76 V 2.878075 4.610712 77 V 2.904546 4.682734 78 V 3.103901 4.788768 79 V 3.837357 10.610284 80 V 4.089041 10.845356 81 V 4.156442 10.501977 82 V 4.273707 10.070348 83 V 4.340567 10.085730 Total kinetic energy from orbitals= 2.651316648703D+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 0.006218359 -0.002091356 -0.001178817 2 6 -0.004534862 0.002244182 0.003252798 3 6 0.004941000 -0.013852167 -0.068069895 4 1 -0.000514252 0.000710759 -0.000542864 5 1 0.000281778 0.000752310 0.000272794 6 1 0.033283671 -0.061409014 -0.097929347 7 8 -0.013070668 -0.026553527 0.016602972 8 8 -0.034359989 0.120400940 0.109257277 9 1 0.007754962 -0.020202127 0.038335082 ------------------------------------------------------------------- Cartesian Forces: Max 0.120400940 RMS 0.043078229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125774336 RMS 0.037461720 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 --- 0.01518 0.02296 0.02555 0.02821 0.04429 Eigenvalues --- 0.09459 0.10694 0.14859 0.16000 0.16000 Eigenvalues --- 0.22167 0.22692 0.36203 0.36204 0.37230 Eigenvalues --- 0.37230 0.37608 0.39179 0.44492 0.46903 Eigenvalues --- 0.56855 RFO step: Lambda=-1.67146485D-01 EMin= 1.51831765D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.07639523 RMS(Int)= 0.01062869 Iteration 2 RMS(Cart)= 0.01113712 RMS(Int)= 0.00253064 Iteration 3 RMS(Cart)= 0.00019364 RMS(Int)= 0.00252366 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00252366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 0.01288 0.00000 0.00856 0.00756 2.51825 R2 2.03765 0.00030 0.00000 0.00031 0.00031 2.03795 R3 2.62205 0.01087 0.00000 0.00726 0.00663 2.62868 R4 2.03764 0.00065 0.00000 0.00066 0.00066 2.03830 R5 2.63001 -0.00229 0.00000 -0.00051 -0.00061 2.62940 R6 2.02201 0.04894 0.00000 0.04904 0.04904 2.07105 R7 2.71167 0.00834 0.00000 0.00780 0.00849 2.72015 R8 2.70231 0.11760 0.00000 0.11141 0.11232 2.81463 R9 2.02201 0.00907 0.00000 0.00909 0.00909 2.03110 A1 2.31403 -0.01433 0.00000 -0.01823 -0.01791 2.29612 A2 1.93376 0.02731 0.00000 0.03424 0.03277 1.96653 A3 2.03539 -0.01298 0.00000 -0.01600 -0.01564 2.01975 A4 2.31407 -0.00322 0.00000 -0.00485 -0.00449 2.30957 A5 1.92181 0.00748 0.00000 0.01142 0.01066 1.93247 A6 2.04730 -0.00427 0.00000 -0.00660 -0.00625 2.04106 A7 1.76334 -0.01852 0.00000 -0.02485 -0.02744 1.73589 A8 1.04167 0.12577 0.00000 0.25926 0.26017 1.30184 A9 1.49651 -0.01964 0.00000 -0.02258 -0.02008 1.47643 A10 1.86376 0.00021 0.00000 0.01700 0.01160 1.87536 A11 2.21732 0.00713 0.00000 0.02131 0.01265 2.22997 A12 2.11219 0.02807 0.00000 0.05180 0.04294 2.15513 A13 1.81293 -0.00208 0.00000 -0.00340 -0.00270 1.81023 A14 1.81907 -0.01534 0.00000 -0.01720 -0.01624 1.80283 D1 -0.00010 -0.00385 0.00000 -0.00836 -0.00817 -0.00827 D2 3.13881 -0.00656 0.00000 -0.01926 -0.02015 3.11866 D3 3.14142 0.01739 0.00000 0.03726 0.03703 -3.10473 D4 -0.00285 0.01468 0.00000 0.02636 0.02505 0.02220 D5 0.21884 -0.03146 0.00000 -0.07711 -0.07791 0.14094 D6 -2.92281 -0.01396 0.00000 -0.03954 -0.04037 -2.96317 D7 -0.21552 0.01842 0.00000 0.04574 0.04659 -0.16894 D8 2.92384 0.01618 0.00000 0.03670 0.03665 2.96050 D9 -1.41767 -0.07968 0.00000 -0.15959 -0.15948 -1.57715 D10 -0.34566 0.04751 0.00000 0.10671 0.10722 -0.23844 D11 -3.04089 -0.04213 0.00000 -0.11678 -0.11530 3.12700 D12 1.97107 -0.02656 0.00000 -0.06063 -0.05627 1.91479 D13 0.34510 -0.03834 0.00000 -0.09136 -0.09329 0.25181 D14 3.07292 0.03886 0.00000 0.10709 0.10852 -3.10175 Item Value Threshold Converged? Maximum Force 0.125774 0.000450 NO RMS Force 0.037462 0.000300 NO Maximum Displacement 0.292925 0.001800 NO RMS Displacement 0.083738 0.001200 NO Predicted change in Energy=-8.056444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296411 1.827226 -0.009205 2 6 0 2.862078 2.996976 0.286661 3 6 0 4.489921 1.449100 0.038057 4 1 0 1.263970 1.516182 -0.027789 5 1 0 2.449858 3.949526 0.580181 6 1 0 4.736970 1.893539 -0.932793 7 8 0 3.230515 0.837056 -0.295552 8 8 0 4.247968 2.909974 0.198475 9 1 0 5.470668 1.014049 -0.025866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332603 0.000000 3 C 2.226365 2.260000 0.000000 4 H 1.078438 2.201268 3.227320 0.000000 5 H 2.207958 1.078624 3.272291 2.774369 0.000000 6 H 2.610314 2.493965 1.095951 3.608762 3.427397 7 O 1.391036 2.267150 1.439443 2.097667 3.326229 8 O 2.241439 1.391416 1.489439 3.301227 2.111769 9 H 3.276804 3.291568 1.074812 4.236561 4.255539 6 7 8 9 6 H 0.000000 7 O 1.947213 0.000000 8 O 1.597507 2.361411 0.000000 9 H 1.460936 2.263260 2.267125 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947283 -0.704922 0.003827 2 6 0 1.018410 0.625577 -0.019507 3 6 0 -1.152906 0.015091 -0.161959 4 1 0 1.713203 -1.463102 -0.035639 5 1 0 1.852159 1.307476 -0.077019 6 1 0 -1.286793 0.320445 0.882044 7 8 0 -0.362770 -1.171364 0.038050 8 8 0 -0.253684 1.187494 0.025925 9 1 0 -2.223657 0.091661 -0.215352 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9558558 8.3600980 4.4124294 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 176.6142415823 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= 2.29D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992270 -0.004477 0.002712 0.123987 Ang= -14.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -266.993257430 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0081 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 -0.002831479 0.001415802 -0.000477227 2 6 0.008621665 -0.008037055 -0.002474399 3 6 -0.006484152 0.057717224 -0.123812935 4 1 -0.000542571 0.000105267 -0.000595473 5 1 -0.000678106 0.000271494 -0.000285778 6 1 0.013099613 -0.041340405 -0.040096087 7 8 -0.000393638 -0.016767396 0.034792829 8 8 -0.016390918 0.029666597 0.080042801 9 1 0.005599587 -0.023031527 0.052906268 ------------------------------------------------------------------- Cartesian Forces: Max 0.123812935 RMS 0.035878502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075476760 RMS 0.022295473 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= -7.39D-02 DEPred=-8.06D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2582D+00 Trust test= 9.17D-01 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01447 0.02301 0.02544 0.02820 0.03279 Eigenvalues --- 0.10593 0.15637 0.15760 0.15989 0.16110 Eigenvalues --- 0.22878 0.23263 0.36203 0.36204 0.36859 Eigenvalues --- 0.37271 0.38536 0.44596 0.45937 0.54659 Eigenvalues --- 0.60054 RFO step: Lambda=-6.55168448D-02 EMin= 1.44696899D-02 Quartic linear search produced a step of 1.11465. Iteration 1 RMS(Cart)= 0.08206470 RMS(Int)= 0.07965699 Iteration 2 RMS(Cart)= 0.06160156 RMS(Int)= 0.03508427 Iteration 3 RMS(Cart)= 0.00746195 RMS(Int)= 0.03394633 Iteration 4 RMS(Cart)= 0.00027257 RMS(Int)= 0.03394473 Iteration 5 RMS(Cart)= 0.00002135 RMS(Int)= 0.03394472 Iteration 6 RMS(Cart)= 0.00000174 RMS(Int)= 0.03394472 Iteration 7 RMS(Cart)= 0.00000014 RMS(Int)= 0.03394472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51825 0.00260 0.00842 -0.00446 -0.01310 2.50515 R2 2.03795 0.00050 0.00034 0.00151 0.00185 2.03980 R3 2.62868 0.00229 0.00739 -0.00533 -0.00438 2.62430 R4 2.03830 0.00042 0.00074 0.00049 0.00122 2.03953 R5 2.62940 -0.00593 -0.00068 -0.01613 -0.02331 2.60609 R6 2.07105 0.02171 0.05466 -0.00554 0.04912 2.12017 R7 2.72015 -0.00220 0.00946 -0.02684 -0.00401 2.71614 R8 2.81463 0.03118 0.12520 -0.09622 0.04307 2.85770 R9 2.03110 0.01129 0.01014 0.02883 0.03896 2.07006 A1 2.29612 -0.00337 -0.01997 0.01480 0.00150 2.29762 A2 1.96653 0.00527 0.03653 -0.03277 -0.01349 1.95304 A3 2.01975 -0.00244 -0.01743 0.01586 0.00438 2.02413 A4 2.30957 -0.00515 -0.00501 -0.03022 -0.02759 2.28198 A5 1.93247 0.00890 0.01188 0.04481 0.03996 1.97243 A6 2.04106 -0.00382 -0.00696 -0.01533 -0.01555 2.02550 A7 1.73589 -0.00053 -0.03059 0.15343 0.09970 1.83560 A8 1.30184 0.07548 0.29000 0.14250 0.42396 1.72581 A9 1.47643 0.00439 -0.02238 0.21071 0.19201 1.66843 A10 1.87536 0.00767 0.01293 0.07173 0.00581 1.88117 A11 2.22997 -0.00106 0.01410 0.03362 -0.07080 2.15918 A12 2.15513 0.01060 0.04786 0.01666 -0.06131 2.09382 A13 1.81023 -0.00160 -0.00300 0.00308 0.01578 1.82601 A14 1.80283 -0.00904 -0.01810 -0.01550 -0.01596 1.78686 D1 -0.00827 -0.00235 -0.00911 -0.00118 -0.00930 -0.01757 D2 3.11866 -0.00898 -0.02246 -0.06614 -0.08648 3.03219 D3 -3.10473 0.01328 0.04127 0.05977 0.09307 -3.01166 D4 0.02220 0.00665 0.02793 -0.00520 0.01590 0.03810 D5 0.14094 -0.02798 -0.08684 -0.15081 -0.22580 -0.08486 D6 -2.96317 -0.01493 -0.04499 -0.10042 -0.14080 -3.10398 D7 -0.16894 0.01946 0.05193 0.15034 0.19345 0.02451 D8 2.96050 0.01393 0.04086 0.09622 0.12820 3.08869 D9 -1.57715 -0.04134 -0.17776 0.02483 -0.15508 -1.73223 D10 -0.23844 0.03870 0.11952 0.22531 0.33482 0.09638 D11 3.12700 -0.04635 -0.12851 -0.36911 -0.45399 2.67301 D12 1.91479 -0.01633 -0.06272 -0.04569 -0.08481 1.82998 D13 0.25181 -0.03576 -0.10398 -0.23454 -0.32713 -0.07532 D14 -3.10175 0.04296 0.12096 0.33058 0.42477 -2.67698 Item Value Threshold Converged? Maximum Force 0.075477 0.000450 NO RMS Force 0.022295 0.000300 NO Maximum Displacement 0.486399 0.001800 NO RMS Displacement 0.138089 0.001200 NO Predicted change in Energy=-1.013651D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291937 1.846000 -0.022309 2 6 0 2.853541 2.999032 0.313134 3 6 0 4.503044 1.528784 -0.134570 4 1 0 1.261155 1.525746 -0.030381 5 1 0 2.413941 3.924051 0.653603 6 1 0 4.822243 1.735062 -1.190185 7 8 0 3.238412 0.855324 -0.248768 8 8 0 4.231703 2.948802 0.309011 9 1 0 5.432384 1.030827 0.162634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325671 0.000000 3 C 2.236565 2.254534 0.000000 4 H 1.079416 2.196422 3.243564 0.000000 5 H 2.188615 1.079272 3.274579 2.747474 0.000000 6 H 2.789030 2.780894 1.121945 3.751040 3.740473 7 O 1.388718 2.249298 1.437318 2.099214 3.303197 8 O 2.255801 1.379083 1.512230 3.311258 2.091438 9 H 3.249788 3.247601 1.095429 4.204920 4.209845 6 7 8 9 6 H 0.000000 7 O 2.041746 0.000000 8 O 2.017297 2.383358 0.000000 9 H 1.642661 2.239100 2.267529 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911351 -0.756667 0.037774 2 6 0 1.043291 0.562239 0.015816 3 6 0 -1.159959 0.085262 -0.017497 4 1 0 1.640440 -1.551315 -0.008079 5 1 0 1.925727 1.181121 -0.040038 6 1 0 -1.513633 0.186065 1.042463 7 8 0 -0.418771 -1.145747 -0.051284 8 8 0 -0.165271 1.224069 -0.041029 9 1 0 -2.148302 0.212541 -0.472407 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8678770 8.2475972 4.3771069 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 175.5491742782 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= 2.32D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.006366 0.007114 0.026883 Ang= -3.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.084505221 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0092 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 -0.003635029 -0.004743500 0.002862674 2 6 0.002508491 0.005899204 0.002754115 3 6 -0.002942254 0.048063913 -0.078352800 4 1 0.000515910 0.000507935 -0.001830355 5 1 -0.000421741 0.000863403 -0.002061775 6 1 -0.006889553 -0.003728442 0.002775442 7 8 0.019179039 -0.003863174 0.021262348 8 8 0.007091218 -0.036553352 0.015118599 9 1 -0.015406081 -0.006445987 0.037471752 ------------------------------------------------------------------- Cartesian Forces: Max 0.078352800 RMS 0.021740512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027789240 RMS 0.010889390 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= -9.12D-02 DEPred=-1.01D-01 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0347D+00 Trust test= 9.00D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01387 0.02302 0.02574 0.02832 0.05043 Eigenvalues --- 0.10642 0.14194 0.15852 0.15900 0.16387 Eigenvalues --- 0.23020 0.23388 0.36203 0.36205 0.36814 Eigenvalues --- 0.37306 0.38853 0.44846 0.46144 0.55885 Eigenvalues --- 0.64588 RFO step: Lambda=-1.64162663D-02 EMin= 1.38695627D-02 Quartic linear search produced a step of 0.44544. Iteration 1 RMS(Cart)= 0.06850873 RMS(Int)= 0.04441213 Iteration 2 RMS(Cart)= 0.03368039 RMS(Int)= 0.02731552 Iteration 3 RMS(Cart)= 0.00212562 RMS(Int)= 0.02720915 Iteration 4 RMS(Cart)= 0.00010262 RMS(Int)= 0.02720893 Iteration 5 RMS(Cart)= 0.00000646 RMS(Int)= 0.02720892 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.02720892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50515 0.00343 -0.00583 0.01534 -0.00204 2.50311 R2 2.03980 -0.00063 0.00082 -0.00322 -0.00240 2.03740 R3 2.62430 0.00059 -0.00195 0.00700 0.00145 2.62574 R4 2.03953 0.00026 0.00054 0.00059 0.00113 2.04066 R5 2.60609 -0.00053 -0.01038 0.00917 -0.00599 2.60010 R6 2.12017 -0.00526 0.02188 -0.02579 -0.00391 2.11626 R7 2.71614 -0.01485 -0.00179 -0.04451 -0.03714 2.67900 R8 2.85770 -0.02779 0.01918 -0.07104 -0.04253 2.81517 R9 2.07006 0.00003 0.01735 -0.01702 0.00034 2.07040 A1 2.29762 0.00199 0.00067 -0.00265 0.00292 2.30054 A2 1.95304 -0.00499 -0.00601 0.00720 -0.00832 1.94472 A3 2.02413 0.00266 0.00195 0.00131 0.00693 2.03106 A4 2.28198 0.00179 -0.01229 0.01962 0.01285 2.29483 A5 1.97243 -0.00494 0.01780 -0.03673 -0.02970 1.94273 A6 2.02550 0.00289 -0.00693 0.01866 0.01627 2.04178 A7 1.83560 0.00556 0.04441 0.05096 0.07980 1.91539 A8 1.72581 0.01332 0.18885 0.00826 0.18657 1.91238 A9 1.66843 0.01950 0.08553 0.13154 0.22745 1.89589 A10 1.88117 0.00854 0.00259 0.02622 -0.01970 1.86147 A11 2.15918 -0.01886 -0.03154 -0.09302 -0.20733 1.95185 A12 2.09382 -0.01193 -0.02731 -0.04728 -0.16719 1.92663 A13 1.82601 -0.00219 0.00703 -0.01561 0.00299 1.82900 A14 1.78686 0.00188 -0.00711 0.01504 0.01974 1.80661 D1 -0.01757 -0.00003 -0.00414 0.00477 0.00136 -0.01621 D2 3.03219 -0.00353 -0.03852 0.02686 -0.00595 3.02624 D3 -3.01166 0.00285 0.04146 -0.04683 -0.01301 -3.02467 D4 0.03810 -0.00065 0.00708 -0.02474 -0.02031 0.01779 D5 -0.08486 -0.00972 -0.10058 -0.01015 -0.09516 -0.18001 D6 -3.10398 -0.00739 -0.06272 -0.05253 -0.10697 3.07224 D7 0.02451 0.01018 0.08617 0.04580 0.11931 0.14382 D8 3.08869 0.00725 0.05710 0.06500 0.11342 -3.08107 D9 -1.73223 -0.00389 -0.06908 -0.00057 -0.07894 -1.81117 D10 0.09638 0.01629 0.14914 0.03872 0.16259 0.25898 D11 2.67301 -0.02426 -0.20222 -0.16555 -0.30623 2.36678 D12 1.82998 -0.00275 -0.03778 0.01354 -0.00691 1.82307 D13 -0.07532 -0.01640 -0.14572 -0.05231 -0.17373 -0.24905 D14 -2.67698 0.02536 0.18921 0.16169 0.30406 -2.37291 Item Value Threshold Converged? Maximum Force 0.027789 0.000450 NO RMS Force 0.010889 0.000300 NO Maximum Displacement 0.277944 0.001800 NO RMS Displacement 0.091668 0.001200 NO Predicted change in Energy=-2.605013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312800 1.838926 -0.004736 2 6 0 2.860729 2.996068 0.334877 3 6 0 4.506897 1.579467 -0.259718 4 1 0 1.287397 1.506190 -0.020088 5 1 0 2.422603 3.922261 0.675950 6 1 0 4.857934 1.702405 -1.316025 7 8 0 3.279759 0.869816 -0.242388 8 8 0 4.234431 2.918064 0.334583 9 1 0 5.285808 1.060431 0.309715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324590 0.000000 3 C 2.224050 2.251704 0.000000 4 H 1.078147 2.195703 3.229237 0.000000 5 H 2.194464 1.079870 3.272376 2.758725 0.000000 6 H 2.866326 2.896182 1.119877 3.803510 3.850528 7 O 1.389483 2.242715 1.417665 2.103306 3.300830 8 O 2.229874 1.375914 1.489723 3.286973 2.099443 9 H 3.089289 3.102955 1.095607 4.036677 4.064743 6 7 8 9 6 H 0.000000 7 O 2.082436 0.000000 8 O 2.142683 2.332298 0.000000 9 H 1.799510 2.089350 2.134669 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840513 -0.823479 0.041522 2 6 0 1.089963 0.477385 0.033419 3 6 0 -1.142245 0.183691 0.067537 4 1 0 1.493931 -1.680796 0.020215 5 1 0 2.019057 1.027486 0.016279 6 1 0 -1.598797 0.259038 1.087345 7 8 0 -0.519052 -1.080364 -0.085980 8 8 0 -0.070526 1.208380 -0.076368 9 1 0 -1.926961 0.344560 -0.679922 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9296825 8.3992919 4.4780100 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 176.7160874852 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= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999132 -0.001181 0.006072 0.041184 Ang= -4.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.108031412 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.008479605 -0.005883914 0.001990057 2 6 -0.000519512 0.002603658 0.002855736 3 6 -0.000167615 0.019899161 -0.005146008 4 1 -0.000343550 0.000040572 -0.001992656 5 1 0.000469627 0.000170867 -0.001796608 6 1 -0.004820946 0.003301774 0.009678581 7 8 0.003671747 0.000554191 0.001118343 8 8 0.014156039 -0.022340987 -0.010751562 9 1 -0.003966184 0.001654678 0.004044117 ------------------------------------------------------------------- Cartesian Forces: Max 0.022340987 RMS 0.007573181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025342787 RMS 0.005259799 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= -2.35D-02 DEPred=-2.61D-02 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 1.4270D+00 2.0494D+00 Trust test= 9.03D-01 RLast= 6.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01460 0.02298 0.02557 0.02831 0.07647 Eigenvalues --- 0.09947 0.11976 0.15883 0.15933 0.17152 Eigenvalues --- 0.22923 0.23363 0.36203 0.36207 0.36955 Eigenvalues --- 0.37330 0.38753 0.44613 0.46097 0.54584 Eigenvalues --- 0.60191 RFO step: Lambda=-2.27594149D-03 EMin= 1.45973970D-02 Quartic linear search produced a step of 0.09172. Iteration 1 RMS(Cart)= 0.01904788 RMS(Int)= 0.00128795 Iteration 2 RMS(Cart)= 0.00035350 RMS(Int)= 0.00123569 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00123569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50311 0.00486 -0.00019 0.01152 0.01094 2.51405 R2 2.03740 0.00034 -0.00022 0.00103 0.00081 2.03821 R3 2.62574 -0.00016 0.00013 0.00245 0.00252 2.62826 R4 2.04066 -0.00061 0.00010 -0.00187 -0.00177 2.03889 R5 2.60010 0.00600 -0.00055 0.01546 0.01469 2.61479 R6 2.11626 -0.01028 -0.00036 -0.02456 -0.02492 2.09134 R7 2.67900 0.00052 -0.00341 0.00511 0.00204 2.68104 R8 2.81517 -0.02534 -0.00390 -0.04846 -0.05206 2.76311 R9 2.07040 -0.00150 0.00003 -0.00636 -0.00633 2.06407 A1 2.30054 0.00411 0.00027 0.01395 0.01378 2.31432 A2 1.94472 -0.00709 -0.00076 -0.01586 -0.01708 1.92764 A3 2.03106 0.00317 0.00064 0.00799 0.00813 2.03919 A4 2.29483 0.00032 0.00118 0.00296 0.00388 2.29872 A5 1.94273 0.00003 -0.00272 0.00498 0.00179 1.94451 A6 2.04178 -0.00025 0.00149 -0.00395 -0.00273 2.03905 A7 1.91539 0.00097 0.00732 -0.00161 0.00507 1.92046 A8 1.91238 -0.00436 0.01711 -0.00086 0.01581 1.92819 A9 1.89589 0.00460 0.02086 0.00176 0.02363 1.91951 A10 1.86147 0.00606 -0.00181 0.01626 0.01244 1.87391 A11 1.95185 -0.00292 -0.01902 -0.00256 -0.02510 1.92674 A12 1.92663 -0.00451 -0.01534 -0.01291 -0.03220 1.89443 A13 1.82900 0.00028 0.00027 0.00008 0.00128 1.83028 A14 1.80661 0.00061 0.00181 -0.00299 -0.00052 1.80609 D1 -0.01621 0.00038 0.00012 0.00409 0.00431 -0.01190 D2 3.02624 0.00167 -0.00055 0.05514 0.05507 3.08131 D3 -3.02467 -0.00154 -0.00119 -0.05463 -0.05619 -3.08086 D4 0.01779 -0.00025 -0.00186 -0.00359 -0.00543 0.01236 D5 -0.18001 0.00116 -0.00873 0.01034 0.00228 -0.17773 D6 3.07224 -0.00066 -0.00981 -0.03932 -0.04848 3.02376 D7 0.14382 0.00067 0.01094 -0.00162 0.00887 0.15270 D8 -3.08107 0.00178 0.01040 0.04162 0.05171 -3.02937 D9 -1.81117 0.00257 -0.00724 -0.01333 -0.02124 -1.83241 D10 0.25898 0.00137 0.01491 -0.00592 0.00785 0.26683 D11 2.36678 -0.00198 -0.02809 -0.01278 -0.03787 2.32891 D12 1.82307 0.00149 -0.00063 0.01289 0.01328 1.83635 D13 -0.24905 -0.00078 -0.01593 0.00601 -0.00893 -0.25798 D14 -2.37291 0.00162 0.02789 0.00652 0.03202 -2.34089 Item Value Threshold Converged? Maximum Force 0.025343 0.000450 NO RMS Force 0.005260 0.000300 NO Maximum Displacement 0.040672 0.001800 NO RMS Displacement 0.019086 0.001200 NO Predicted change in Energy=-1.422815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306948 1.826794 0.013410 2 6 0 2.868137 2.984943 0.350554 3 6 0 4.503399 1.593968 -0.271511 4 1 0 1.280302 1.499719 -0.035022 5 1 0 2.441349 3.925693 0.661904 6 1 0 4.851319 1.709991 -1.315664 7 8 0 3.283440 0.870268 -0.243283 8 8 0 4.249180 2.901647 0.331235 9 1 0 5.264285 1.080604 0.320548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330379 0.000000 3 C 2.227058 2.235141 0.000000 4 H 1.078575 2.208116 3.233135 0.000000 5 H 2.200906 1.078933 3.249654 2.778324 0.000000 6 H 2.872962 2.887005 1.106692 3.799529 3.824666 7 O 1.390817 2.235391 1.418746 2.110010 3.296074 8 O 2.242452 1.383688 1.462174 3.303602 2.103869 9 H 3.065449 3.060872 1.092257 4.021717 4.022440 6 7 8 9 6 H 0.000000 7 O 2.076869 0.000000 8 O 2.120116 2.321471 0.000000 9 H 1.801072 2.070240 2.084886 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935834 -0.730021 0.032583 2 6 0 1.024337 0.597401 0.027332 3 6 0 -1.145169 0.061984 0.076653 4 1 0 1.679287 -1.511215 0.050984 5 1 0 1.875404 1.260179 0.049825 6 1 0 -1.614161 0.080337 1.078889 7 8 0 -0.391311 -1.128922 -0.085464 8 8 0 -0.223321 1.186449 -0.077385 9 1 0 -1.913487 0.134302 -0.696316 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9213854 8.4757779 4.4986864 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 177.0707921524 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998340 0.000050 0.000274 -0.057595 Ang= 6.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109793982 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610800 0.000654560 0.001674870 2 6 -0.002543410 0.000856268 0.000285205 3 6 0.001827383 0.010399039 0.004795148 4 1 0.000272018 0.000150247 -0.000536149 5 1 0.000208283 0.000206158 -0.000414639 6 1 -0.002305074 0.003336357 0.002503109 7 8 -0.001027052 -0.000885955 -0.000565396 8 8 0.002802649 -0.013621326 -0.008767397 9 1 0.000154404 -0.001095349 0.001025249 ------------------------------------------------------------------- Cartesian Forces: Max 0.013621326 RMS 0.004052488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013819666 RMS 0.002644911 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.76D-03 DEPred=-1.42D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.4000D+00 4.4015D-01 Trust test= 1.24D+00 RLast= 1.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01468 0.02257 0.02496 0.02821 0.08881 Eigenvalues --- 0.09910 0.11942 0.15924 0.15969 0.17619 Eigenvalues --- 0.22637 0.24127 0.30877 0.36209 0.36225 Eigenvalues --- 0.37308 0.37917 0.40068 0.44658 0.48860 Eigenvalues --- 0.59238 RFO step: Lambda=-7.13507761D-04 EMin= 1.46760002D-02 Quartic linear search produced a step of 0.38877. Iteration 1 RMS(Cart)= 0.01378029 RMS(Int)= 0.00021973 Iteration 2 RMS(Cart)= 0.00014859 RMS(Int)= 0.00016431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51405 -0.00164 0.00425 -0.00342 0.00092 2.51498 R2 2.03821 -0.00028 0.00031 -0.00125 -0.00094 2.03727 R3 2.62826 0.00011 0.00098 0.00201 0.00304 2.63130 R4 2.03889 -0.00002 -0.00069 0.00014 -0.00055 2.03834 R5 2.61479 0.00127 0.00571 0.00264 0.00836 2.62316 R6 2.09134 -0.00274 -0.00969 -0.00398 -0.01367 2.07768 R7 2.68104 0.00165 0.00079 0.00743 0.00815 2.68919 R8 2.76311 -0.01382 -0.02024 -0.02938 -0.04970 2.71341 R9 2.06407 0.00118 -0.00246 0.00363 0.00117 2.06523 A1 2.31432 0.00068 0.00536 -0.00188 0.00293 2.31725 A2 1.92764 -0.00102 -0.00664 0.00592 -0.00095 1.92669 A3 2.03919 0.00041 0.00316 -0.00284 -0.00024 2.03895 A4 2.29872 0.00119 0.00151 0.00886 0.01011 2.30882 A5 1.94451 -0.00190 0.00069 -0.01309 -0.01237 1.93214 A6 2.03905 0.00073 -0.00106 0.00410 0.00278 2.04183 A7 1.92046 0.00067 0.00197 -0.00772 -0.00580 1.91466 A8 1.92819 -0.00393 0.00615 -0.01726 -0.01113 1.91705 A9 1.91951 0.00180 0.00918 0.00184 0.01108 1.93060 A10 1.87391 0.00100 0.00484 -0.00093 0.00375 1.87766 A11 1.92674 -0.00045 -0.00976 0.00263 -0.00720 1.91954 A12 1.89443 0.00084 -0.01252 0.02166 0.00912 1.90355 A13 1.83028 -0.00087 0.00050 -0.00425 -0.00362 1.82666 A14 1.80609 0.00312 -0.00020 0.01430 0.01412 1.82021 D1 -0.01190 0.00040 0.00168 0.00913 0.01083 -0.00107 D2 3.08131 0.00082 0.02141 0.00583 0.02740 3.10872 D3 -3.08086 -0.00070 -0.02184 -0.01222 -0.03409 -3.11494 D4 0.01236 -0.00028 -0.00211 -0.01551 -0.01752 -0.00516 D5 -0.17773 0.00146 0.00089 0.01670 0.01760 -0.16013 D6 3.02376 0.00053 -0.01885 -0.00087 -0.01950 3.00426 D7 0.15270 0.00005 0.00345 0.01015 0.01368 0.16637 D8 -3.02937 0.00043 0.02010 0.00763 0.02774 -3.00162 D9 -1.83241 0.00276 -0.00826 0.01529 0.00700 -1.82541 D10 0.26683 -0.00100 0.00305 -0.01059 -0.00750 0.25933 D11 2.32891 0.00035 -0.01472 0.01636 0.00166 2.33057 D12 1.83635 -0.00025 0.00516 -0.02016 -0.01493 1.82142 D13 -0.25798 0.00059 -0.00347 -0.00027 -0.00381 -0.26179 D14 -2.34089 0.00011 0.01245 -0.01474 -0.00239 -2.34328 Item Value Threshold Converged? Maximum Force 0.013820 0.000450 NO RMS Force 0.002645 0.000300 NO Maximum Displacement 0.041741 0.001800 NO RMS Displacement 0.013785 0.001200 NO Predicted change in Energy=-5.246552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306051 1.820884 0.026295 2 6 0 2.867770 2.982302 0.353079 3 6 0 4.504253 1.600407 -0.267288 4 1 0 1.279907 1.497167 -0.040693 5 1 0 2.450954 3.933620 0.644157 6 1 0 4.837791 1.732080 -1.306628 7 8 0 3.284495 0.867777 -0.244040 8 8 0 4.252039 2.881756 0.329596 9 1 0 5.265098 1.077636 0.317691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330868 0.000000 3 C 2.228653 2.229925 0.000000 4 H 1.078077 2.209524 3.233947 0.000000 5 H 2.205993 1.078642 3.238928 2.788669 0.000000 6 H 2.862565 2.863331 1.099460 3.783690 3.788051 7 O 1.392425 2.236387 1.423059 2.110890 3.298951 8 O 2.237032 1.388114 1.435875 3.299663 2.109331 9 H 3.064848 3.062056 1.092875 4.023207 4.022764 6 7 8 9 6 H 0.000000 7 O 2.070951 0.000000 8 O 2.083768 2.306797 0.000000 9 H 1.802582 2.069389 2.069125 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972492 -0.683851 0.023304 2 6 0 0.996374 0.646799 0.026382 3 6 0 -1.142259 0.017391 0.077948 4 1 0 1.749632 -1.430061 0.061700 5 1 0 1.806178 1.358024 0.069334 6 1 0 -1.591526 0.023615 1.081408 7 8 0 -0.337161 -1.145346 -0.080030 8 8 0 -0.288548 1.160938 -0.080847 9 1 0 -1.918249 0.041656 -0.691225 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9207917 8.5558246 4.5203260 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 177.4620837701 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.001094 -0.001017 -0.024265 Ang= 2.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110377796 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002501709 0.000523842 -0.000792105 2 6 -0.000823187 -0.001295381 -0.000564328 3 6 0.000654795 0.003062422 0.003812658 4 1 -0.000071024 -0.000069452 0.000135071 5 1 0.000305323 -0.000110858 0.000327091 6 1 0.000301620 0.001263975 -0.002099882 7 8 -0.003310440 -0.000342786 0.000971161 8 8 -0.000211629 -0.002003246 -0.002010736 9 1 0.000652834 -0.001028516 0.000221072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003812658 RMS 0.001517432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002760751 RMS 0.000873003 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 Update second derivatives using D2CorX and points 4 5 6 DE= -5.84D-04 DEPred=-5.25D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 2.4000D+00 2.6926D-01 Trust test= 1.11D+00 RLast= 8.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01453 0.02325 0.02736 0.02819 0.09014 Eigenvalues --- 0.09810 0.11685 0.15739 0.16001 0.17853 Eigenvalues --- 0.21117 0.23810 0.27879 0.36209 0.36233 Eigenvalues --- 0.37336 0.37809 0.42963 0.45632 0.48444 Eigenvalues --- 0.59066 RFO step: Lambda=-9.62161505D-05 EMin= 1.45299781D-02 Quartic linear search produced a step of 0.12721. Iteration 1 RMS(Cart)= 0.00474937 RMS(Int)= 0.00002907 Iteration 2 RMS(Cart)= 0.00002404 RMS(Int)= 0.00001671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51498 -0.00153 0.00012 -0.00177 -0.00164 2.51333 R2 2.03727 0.00008 -0.00012 0.00037 0.00025 2.03752 R3 2.63130 -0.00180 0.00039 -0.00405 -0.00366 2.62764 R4 2.03834 -0.00013 -0.00007 -0.00049 -0.00056 2.03778 R5 2.62316 -0.00039 0.00106 -0.00007 0.00100 2.62416 R6 2.07768 0.00223 -0.00174 0.00593 0.00419 2.08187 R7 2.68919 0.00209 0.00104 0.00571 0.00674 2.69593 R8 2.71341 -0.00276 -0.00632 -0.00585 -0.01217 2.70124 R9 2.06523 0.00106 0.00015 0.00227 0.00241 2.06765 A1 2.31725 -0.00021 0.00037 -0.00029 0.00003 2.31728 A2 1.92669 0.00042 -0.00012 0.00048 0.00032 1.92701 A3 2.03895 -0.00022 -0.00003 -0.00055 -0.00063 2.03832 A4 2.30882 0.00020 0.00129 0.00149 0.00277 2.31159 A5 1.93214 0.00015 -0.00157 0.00083 -0.00075 1.93140 A6 2.04183 -0.00035 0.00035 -0.00238 -0.00203 2.03979 A7 1.91466 0.00022 -0.00074 -0.00044 -0.00118 1.91348 A8 1.91705 -0.00096 -0.00142 -0.00408 -0.00550 1.91155 A9 1.93060 0.00026 0.00141 0.00070 0.00212 1.93271 A10 1.87766 -0.00020 0.00048 0.00003 0.00048 1.87815 A11 1.91954 -0.00013 -0.00092 -0.00196 -0.00288 1.91666 A12 1.90355 0.00080 0.00116 0.00575 0.00692 1.91047 A13 1.82666 -0.00058 -0.00046 -0.00271 -0.00318 1.82348 A14 1.82021 0.00026 0.00180 -0.00047 0.00131 1.82152 D1 -0.00107 0.00007 0.00138 -0.00176 -0.00038 -0.00145 D2 3.10872 -0.00003 0.00349 -0.00433 -0.00082 3.10789 D3 -3.11494 0.00031 -0.00434 0.01501 0.01068 -3.10426 D4 -0.00516 0.00021 -0.00223 0.01244 0.01024 0.00508 D5 -0.16013 0.00010 0.00224 -0.01295 -0.01069 -0.17083 D6 3.00426 0.00030 -0.00248 0.00085 -0.00161 3.00265 D7 0.16637 -0.00010 0.00174 -0.00558 -0.00383 0.16255 D8 -3.00162 -0.00017 0.00353 -0.00764 -0.00410 -3.00573 D9 -1.82541 0.00098 0.00089 0.01455 0.01544 -1.80997 D10 0.25933 -0.00017 -0.00095 0.00940 0.00845 0.26778 D11 2.33057 0.00060 0.00021 0.01524 0.01544 2.34601 D12 1.82142 -0.00012 -0.00190 -0.00526 -0.00716 1.81427 D13 -0.26179 0.00028 -0.00048 -0.00243 -0.00292 -0.26471 D14 -2.34328 0.00011 -0.00030 -0.00330 -0.00362 -2.34690 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.015514 0.001800 NO RMS Displacement 0.004754 0.001200 NO Predicted change in Energy=-5.561654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306445 1.821049 0.022695 2 6 0 2.867935 2.981052 0.351356 3 6 0 4.504361 1.602443 -0.263564 4 1 0 1.280157 1.497387 -0.044507 5 1 0 2.454103 3.932724 0.644430 6 1 0 4.831352 1.737911 -1.306838 7 8 0 3.283059 0.865618 -0.235830 8 8 0 4.252641 2.879241 0.327793 9 1 0 5.268307 1.076203 0.316634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329998 0.000000 3 C 2.227233 2.226338 0.000000 4 H 1.078212 2.208847 3.233344 0.000000 5 H 2.206247 1.078346 3.233918 2.789919 0.000000 6 H 2.854772 2.854823 1.101679 3.776548 3.778355 7 O 1.390488 2.234318 1.426625 2.108874 3.296842 8 O 2.236187 1.388644 1.429434 3.299059 2.108276 9 H 3.068195 3.064545 1.094153 4.026556 4.023295 6 7 8 9 6 H 0.000000 7 O 2.074890 0.000000 8 O 2.075948 2.304873 0.000000 9 H 1.806779 2.071418 2.069456 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986029 -0.662965 0.027217 2 6 0 0.981454 0.667023 0.024580 3 6 0 -1.140759 -0.003674 0.078982 4 1 0 1.779166 -1.392336 0.065826 5 1 0 1.773761 1.397574 0.061643 6 1 0 -1.580948 -0.004794 1.088897 7 8 0 -0.310709 -1.152545 -0.083420 8 8 0 -0.315331 1.152323 -0.081083 9 1 0 -1.924008 -0.000968 -0.685010 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9341659 8.5656416 4.5281005 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 177.5739555271 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000314 -0.000445 -0.010793 Ang= 1.24 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110443868 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.001380268 -0.000157080 -0.000113466 2 6 -0.000466251 0.000128366 -0.000657741 3 6 0.000790507 0.000344234 0.001156057 4 1 -0.000074553 0.000093379 0.000215324 5 1 0.000079192 0.000055639 0.000111326 6 1 0.000143173 0.000227937 -0.001010196 7 8 -0.001190303 -0.000191346 0.000189313 8 8 -0.000749477 -0.000098865 0.000332456 9 1 0.000087443 -0.000402264 -0.000223072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380268 RMS 0.000552935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027051 RMS 0.000318918 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 4 5 6 7 DE= -6.61D-05 DEPred=-5.56D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 2.4000D+00 1.0986D-01 Trust test= 1.19D+00 RLast= 3.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01290 0.02591 0.02605 0.02828 0.08909 Eigenvalues --- 0.09575 0.10911 0.15635 0.16072 0.17616 Eigenvalues --- 0.21055 0.23777 0.31520 0.36195 0.36242 Eigenvalues --- 0.36949 0.37497 0.41348 0.44512 0.48306 Eigenvalues --- 0.58330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.74877113D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22830 -0.22830 Iteration 1 RMS(Cart)= 0.00488573 RMS(Int)= 0.00002519 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51333 -0.00043 -0.00038 -0.00039 -0.00076 2.51257 R2 2.03752 0.00003 0.00006 0.00014 0.00019 2.03772 R3 2.62764 -0.00055 -0.00084 -0.00118 -0.00201 2.62563 R4 2.03778 0.00005 -0.00013 0.00012 -0.00001 2.03777 R5 2.62416 -0.00029 0.00023 -0.00035 -0.00012 2.62403 R6 2.08187 0.00103 0.00096 0.00228 0.00324 2.08511 R7 2.69593 0.00067 0.00154 0.00184 0.00337 2.69930 R8 2.70124 0.00024 -0.00278 -0.00022 -0.00300 2.69824 R9 2.06765 0.00014 0.00055 0.00010 0.00065 2.06830 A1 2.31728 -0.00045 0.00001 -0.00194 -0.00193 2.31535 A2 1.92701 0.00056 0.00007 0.00156 0.00162 1.92863 A3 2.03832 -0.00011 -0.00014 0.00039 0.00025 2.03857 A4 2.31159 0.00021 0.00063 0.00141 0.00203 2.31362 A5 1.93140 -0.00022 -0.00017 -0.00164 -0.00184 1.92956 A6 2.03979 0.00000 -0.00046 -0.00006 -0.00053 2.03926 A7 1.91348 0.00004 -0.00027 -0.00042 -0.00069 1.91279 A8 1.91155 -0.00005 -0.00126 -0.00114 -0.00239 1.90916 A9 1.93271 -0.00003 0.00048 0.00055 0.00104 1.93375 A10 1.87815 -0.00038 0.00011 -0.00157 -0.00148 1.87667 A11 1.91666 -0.00015 -0.00066 -0.00163 -0.00228 1.91438 A12 1.91047 0.00057 0.00158 0.00414 0.00573 1.91620 A13 1.82348 -0.00020 -0.00073 -0.00108 -0.00182 1.82165 A14 1.82152 0.00023 0.00030 0.00007 0.00034 1.82186 D1 -0.00145 0.00006 -0.00009 0.00230 0.00222 0.00077 D2 3.10789 -0.00021 -0.00019 -0.00918 -0.00936 3.09853 D3 -3.10426 0.00008 0.00244 0.00174 0.00419 -3.10007 D4 0.00508 -0.00019 0.00234 -0.00973 -0.00739 -0.00231 D5 -0.17083 0.00011 -0.00244 0.00237 -0.00007 -0.17089 D6 3.00265 0.00014 -0.00037 0.00198 0.00162 3.00427 D7 0.16255 0.00023 -0.00087 0.01287 0.01200 0.17455 D8 -3.00573 0.00001 -0.00094 0.00342 0.00250 -3.00322 D9 -1.80997 0.00018 0.00353 0.00790 0.01143 -1.79854 D10 0.26778 -0.00008 0.00193 0.00539 0.00731 0.27509 D11 2.34601 0.00029 0.00353 0.00853 0.01205 2.35806 D12 1.81427 -0.00029 -0.00163 -0.01308 -0.01471 1.79955 D13 -0.26471 -0.00009 -0.00067 -0.01103 -0.01170 -0.27641 D14 -2.34690 -0.00001 -0.00083 -0.01049 -0.01131 -2.35821 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.013595 0.001800 NO RMS Displacement 0.004889 0.001200 NO Predicted change in Energy=-1.553955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307550 1.820573 0.021912 2 6 0 2.867537 2.981852 0.346979 3 6 0 4.505020 1.603010 -0.260867 4 1 0 1.280910 1.497315 -0.043462 5 1 0 2.454690 3.934166 0.639341 6 1 0 4.826875 1.745106 -1.306667 7 8 0 3.282891 0.864145 -0.231960 8 8 0 4.252018 2.876002 0.334303 9 1 0 5.270868 1.071459 0.312592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329595 0.000000 3 C 2.226246 2.225316 0.000000 4 H 1.078314 2.207642 3.233160 0.000000 5 H 2.206840 1.078341 3.232416 2.789664 0.000000 6 H 2.849178 2.846593 1.103395 3.772394 3.769110 7 O 1.389423 2.234362 1.428410 2.108166 3.296985 8 O 2.234384 1.388579 1.427847 3.297115 2.107877 9 H 3.070330 3.070307 1.094499 4.028387 4.028985 6 7 8 9 6 H 0.000000 7 O 2.077251 0.000000 8 O 2.074168 2.303786 0.000000 9 H 1.809125 2.071611 2.072416 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984948 -0.662624 0.027029 2 6 0 0.981239 0.666966 0.028017 3 6 0 -1.140403 -0.002236 0.081287 4 1 0 1.779165 -1.391149 0.062114 5 1 0 1.772692 1.398507 0.063633 6 1 0 -1.571217 -0.000211 1.097100 7 8 0 -0.310330 -1.152790 -0.084721 8 8 0 -0.315255 1.150990 -0.085891 9 1 0 -1.930662 -0.005383 -0.675950 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9382482 8.5684382 4.5321959 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 177.6102143944 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000308 -0.000418 -0.000013 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110460973 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000284077 -0.000308384 -0.000439644 2 6 -0.000213729 0.000201546 0.000087061 3 6 0.000246438 -0.000213015 -0.000161571 4 1 -0.000043256 0.000097990 0.000014246 5 1 -0.000022676 0.000003910 0.000034044 6 1 -0.000078006 -0.000262149 -0.000137615 7 8 -0.000231968 -0.000063359 0.000281182 8 8 0.000132419 0.000338803 0.000525686 9 1 -0.000073298 0.000204658 -0.000203391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525686 RMS 0.000222483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517287 RMS 0.000155819 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 4 5 6 7 8 DE= -1.71D-05 DEPred=-1.55D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.4000D+00 1.0518D-01 Trust test= 1.10D+00 RLast= 3.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00824 0.02546 0.02821 0.03046 0.09017 Eigenvalues --- 0.09662 0.12324 0.15639 0.16047 0.18349 Eigenvalues --- 0.21011 0.24450 0.30795 0.36137 0.36254 Eigenvalues --- 0.36685 0.38515 0.39197 0.44454 0.49013 Eigenvalues --- 0.60351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.13464125D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05054 0.02916 -0.07969 Iteration 1 RMS(Cart)= 0.00359038 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51257 0.00017 -0.00017 0.00015 -0.00002 2.51255 R2 2.03772 0.00001 0.00003 0.00005 0.00008 2.03780 R3 2.62563 -0.00018 -0.00039 -0.00067 -0.00107 2.62456 R4 2.03777 0.00002 -0.00005 0.00009 0.00005 2.03782 R5 2.62403 0.00016 0.00007 0.00022 0.00030 2.62433 R6 2.08511 0.00007 0.00050 0.00061 0.00111 2.08622 R7 2.69930 0.00011 0.00071 0.00037 0.00107 2.70038 R8 2.69824 0.00052 -0.00112 0.00103 -0.00009 2.69815 R9 2.06830 -0.00026 0.00023 -0.00058 -0.00036 2.06795 A1 2.31535 -0.00020 -0.00009 -0.00123 -0.00133 2.31402 A2 1.92863 0.00017 0.00011 0.00051 0.00061 1.92923 A3 2.03857 0.00002 -0.00004 0.00058 0.00054 2.03911 A4 2.31362 0.00000 0.00032 0.00024 0.00056 2.31418 A5 1.92956 -0.00003 -0.00015 -0.00056 -0.00072 1.92884 A6 2.03926 0.00003 -0.00019 0.00028 0.00010 2.03936 A7 1.91279 -0.00022 -0.00013 -0.00127 -0.00140 1.91139 A8 1.90916 0.00033 -0.00056 0.00099 0.00043 1.90959 A9 1.93375 -0.00007 0.00022 0.00024 0.00046 1.93420 A10 1.87667 0.00000 -0.00004 -0.00080 -0.00085 1.87582 A11 1.91438 0.00009 -0.00035 0.00066 0.00032 1.91469 A12 1.91620 -0.00012 0.00084 0.00016 0.00100 1.91720 A13 1.82165 -0.00003 -0.00035 -0.00107 -0.00143 1.82022 A14 1.82186 -0.00015 0.00012 -0.00078 -0.00068 1.82118 D1 0.00077 -0.00005 0.00008 -0.00076 -0.00067 0.00010 D2 3.09853 0.00000 -0.00054 -0.00199 -0.00252 3.09601 D3 -3.10007 0.00009 0.00106 0.00371 0.00477 -3.09530 D4 -0.00231 0.00014 0.00044 0.00247 0.00292 0.00061 D5 -0.17089 -0.00021 -0.00086 -0.00693 -0.00778 -0.17867 D6 3.00427 -0.00009 -0.00005 -0.00320 -0.00324 3.00103 D7 0.17455 -0.00003 0.00030 0.00307 0.00337 0.17792 D8 -3.00322 0.00000 -0.00020 0.00205 0.00186 -3.00136 D9 -1.79854 -0.00010 0.00181 0.00861 0.01042 -1.78812 D10 0.27509 0.00018 0.00104 0.00862 0.00966 0.28476 D11 2.35806 0.00008 0.00184 0.00871 0.01054 2.36861 D12 1.79955 -0.00017 -0.00131 -0.00873 -0.01004 1.78951 D13 -0.27641 -0.00009 -0.00082 -0.00729 -0.00811 -0.28452 D14 -2.35821 -0.00012 -0.00086 -0.00770 -0.00856 -2.36677 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.010941 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-4.847413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308473 1.820704 0.019847 2 6 0 2.867677 2.981978 0.346242 3 6 0 4.505139 1.602929 -0.259357 4 1 0 1.281535 1.498502 -0.046776 5 1 0 2.454689 3.934454 0.637965 6 1 0 4.821086 1.746463 -1.307380 7 8 0 3.283345 0.862589 -0.226252 8 8 0 4.252238 2.874653 0.338442 9 1 0 5.274176 1.071357 0.309437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329586 0.000000 3 C 2.225022 2.224816 0.000000 4 H 1.078357 2.207036 3.232292 0.000000 5 H 2.207122 1.078366 3.231957 2.789090 0.000000 6 H 2.842581 2.841965 1.103982 3.765504 3.764506 7 O 1.388858 2.234354 1.428978 2.108042 3.296953 8 O 2.233951 1.388736 1.427797 3.296553 2.108098 9 H 3.072585 3.072957 1.094309 4.031193 4.031720 6 7 8 9 6 H 0.000000 7 O 2.077190 0.000000 8 O 2.074881 2.303484 0.000000 9 H 1.809739 2.072186 2.072939 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983187 -0.663877 0.028930 2 6 0 0.982023 0.665709 0.028476 3 6 0 -1.139960 -0.000579 0.083750 4 1 0 1.777042 -1.392854 0.064139 5 1 0 1.774492 1.396234 0.063104 6 1 0 -1.563322 0.000370 1.103329 7 8 0 -0.311685 -1.152275 -0.088112 8 8 0 -0.313850 1.151208 -0.088109 9 1 0 -1.935430 -0.002735 -0.667739 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9412057 8.5667428 4.5344802 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 177.6207792882 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000337 0.000643 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110467654 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000229917 -0.000236174 -0.000085096 2 6 -0.000037702 0.000220712 -0.000016574 3 6 -0.000117962 -0.000237382 -0.000505436 4 1 -0.000029157 0.000057661 -0.000022269 5 1 -0.000032915 -0.000002489 -0.000058807 6 1 -0.000089921 -0.000205894 0.000186341 7 8 0.000306188 -0.000047355 0.000084552 8 8 0.000349660 0.000218612 0.000548548 9 1 -0.000118273 0.000232308 -0.000131260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548548 RMS 0.000214798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331677 RMS 0.000134958 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 4 5 6 7 8 9 DE= -6.68D-06 DEPred=-4.85D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 2.4000D+00 7.8842D-02 Trust test= 1.38D+00 RLast= 2.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00371 0.02724 0.02820 0.03552 0.09072 Eigenvalues --- 0.10136 0.12007 0.15776 0.15845 0.18405 Eigenvalues --- 0.21258 0.24053 0.30469 0.36209 0.36263 Eigenvalues --- 0.37037 0.38059 0.44143 0.46567 0.51131 Eigenvalues --- 0.62272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.60189176D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02775 -0.91474 -0.22319 0.11019 Iteration 1 RMS(Cart)= 0.00703301 RMS(Int)= 0.00004426 Iteration 2 RMS(Cart)= 0.00004589 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51255 0.00028 0.00008 0.00031 0.00040 2.51295 R2 2.03780 0.00001 0.00008 0.00008 0.00015 2.03795 R3 2.62456 0.00010 -0.00092 -0.00011 -0.00102 2.62354 R4 2.03782 -0.00001 0.00011 -0.00014 -0.00003 2.03779 R5 2.62433 0.00022 0.00018 0.00071 0.00090 2.62523 R6 2.08622 -0.00023 0.00105 -0.00014 0.00091 2.08713 R7 2.70038 -0.00016 0.00074 0.00018 0.00091 2.70129 R8 2.69815 0.00033 0.00091 -0.00105 -0.00015 2.69799 R9 2.06795 -0.00026 -0.00056 -0.00042 -0.00098 2.06697 A1 2.31402 -0.00004 -0.00159 -0.00010 -0.00168 2.31234 A2 1.92923 -0.00004 0.00077 -0.00042 0.00032 1.92955 A3 2.03911 0.00008 0.00065 0.00055 0.00121 2.04033 A4 2.31418 -0.00006 0.00050 -0.00008 0.00043 2.31461 A5 1.92884 0.00004 -0.00087 0.00012 -0.00077 1.92807 A6 2.03936 0.00002 0.00026 -0.00008 0.00019 2.03955 A7 1.91139 -0.00011 -0.00139 -0.00029 -0.00166 1.90973 A8 1.90959 0.00020 0.00078 0.00036 0.00116 1.91075 A9 1.93420 -0.00004 0.00035 -0.00002 0.00033 1.93454 A10 1.87582 0.00016 -0.00110 0.00031 -0.00086 1.87496 A11 1.91469 0.00001 0.00039 0.00015 0.00056 1.91525 A12 1.91720 -0.00021 0.00091 -0.00051 0.00042 1.91762 A13 1.82022 0.00001 -0.00132 -0.00123 -0.00262 1.81761 A14 1.82118 -0.00021 -0.00080 -0.00169 -0.00256 1.81862 D1 0.00010 -0.00001 -0.00040 0.00041 0.00001 0.00011 D2 3.09601 0.00000 -0.00356 -0.00055 -0.00410 3.09191 D3 -3.09530 -0.00002 0.00420 -0.00041 0.00379 -3.09151 D4 0.00061 -0.00001 0.00104 -0.00137 -0.00033 0.00029 D5 -0.17867 -0.00009 -0.00683 -0.00401 -0.01083 -0.18950 D6 3.00103 -0.00009 -0.00297 -0.00467 -0.00763 2.99340 D7 0.17792 0.00006 0.00524 0.00620 0.01143 0.18935 D8 -3.00136 0.00006 0.00265 0.00540 0.00805 -2.99332 D9 -1.78812 -0.00010 0.01030 0.00758 0.01788 -1.77024 D10 0.28476 0.00016 0.00983 0.00803 0.01786 0.30261 D11 2.36861 0.00001 0.01050 0.00769 0.01818 2.38678 D12 1.78951 -0.00007 -0.01119 -0.00866 -0.01987 1.76965 D13 -0.28452 -0.00014 -0.00934 -0.00869 -0.01803 -0.30255 D14 -2.36677 -0.00013 -0.00968 -0.00877 -0.01843 -2.38520 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.020406 0.001800 NO RMS Displacement 0.007045 0.001200 NO Predicted change in Energy=-5.143019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309866 1.820257 0.017961 2 6 0 2.868447 2.981994 0.344638 3 6 0 4.504791 1.602915 -0.256890 4 1 0 1.282395 1.500295 -0.052423 5 1 0 2.455202 3.935544 0.632408 6 1 0 4.810287 1.750705 -1.307922 7 8 0 3.284391 0.859704 -0.216689 8 8 0 4.253225 2.871177 0.348587 9 1 0 5.279755 1.071036 0.302500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329798 0.000000 3 C 2.222718 2.222908 0.000000 4 H 1.078437 2.206502 3.230507 0.000000 5 H 2.207512 1.078351 3.229988 2.788353 0.000000 6 H 2.831062 2.831567 1.104463 3.752999 3.752976 7 O 1.388316 2.234326 1.429460 2.108394 3.296864 8 O 2.233918 1.389211 1.427716 3.296355 2.108629 9 H 3.076123 3.077002 1.093792 4.035978 4.036377 6 7 8 9 6 H 0.000000 7 O 2.076784 0.000000 8 O 2.076005 2.303084 0.000000 9 H 1.809919 2.072606 2.072774 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982187 -0.663777 0.030690 2 6 0 0.981249 0.666021 0.030546 3 6 0 -1.138516 -0.000682 0.089039 4 1 0 1.777132 -1.391616 0.067259 5 1 0 1.773452 1.396734 0.066791 6 1 0 -1.547844 -0.001620 1.114849 7 8 0 -0.311427 -1.152155 -0.093692 8 8 0 -0.314640 1.150927 -0.093721 9 1 0 -1.943721 -0.003048 -0.651244 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9483428 8.5613865 4.5389089 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 177.6396946865 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000663 -0.000162 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110474813 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000637213 0.000091453 0.000124848 2 6 0.000117599 0.000142517 0.000068293 3 6 -0.000346014 -0.000304820 -0.000622307 4 1 0.000015040 -0.000006068 -0.000074195 5 1 -0.000070080 0.000005270 -0.000088118 6 1 -0.000131694 -0.000050622 0.000389546 7 8 0.000821040 -0.000010597 -0.000024479 8 8 0.000332913 -0.000029643 0.000200895 9 1 -0.000101592 0.000162509 0.000025516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821040 RMS 0.000280416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460659 RMS 0.000152542 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 4 5 6 7 8 9 10 DE= -7.16D-06 DEPred=-5.14D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 2.4000D+00 1.4878D-01 Trust test= 1.39D+00 RLast= 4.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.02766 0.02821 0.03527 0.09015 Eigenvalues --- 0.09802 0.11757 0.15700 0.16028 0.18015 Eigenvalues --- 0.20854 0.23430 0.30919 0.36213 0.36282 Eigenvalues --- 0.37132 0.37721 0.43785 0.47684 0.55668 Eigenvalues --- 0.58536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.40112902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82873 -1.46617 0.44803 0.19333 -0.00392 Iteration 1 RMS(Cart)= 0.00431947 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51295 0.00020 0.00048 -0.00001 0.00047 2.51342 R2 2.03795 -0.00001 0.00004 -0.00003 0.00001 2.03796 R3 2.62354 0.00042 0.00020 0.00068 0.00088 2.62441 R4 2.03779 0.00001 -0.00006 0.00010 0.00005 2.03784 R5 2.62523 0.00019 0.00058 0.00022 0.00080 2.62603 R6 2.08713 -0.00041 -0.00055 -0.00015 -0.00071 2.08643 R7 2.70129 -0.00046 -0.00054 -0.00065 -0.00119 2.70010 R8 2.69799 0.00004 0.00045 -0.00041 0.00005 2.69804 R9 2.06697 -0.00014 -0.00070 0.00004 -0.00066 2.06631 A1 2.31234 0.00013 -0.00018 0.00024 0.00007 2.31240 A2 1.92955 -0.00020 -0.00042 -0.00017 -0.00059 1.92896 A3 2.04033 0.00007 0.00061 -0.00006 0.00056 2.04089 A4 2.31461 -0.00007 -0.00037 0.00004 -0.00032 2.31429 A5 1.92807 0.00000 0.00016 -0.00061 -0.00045 1.92762 A6 2.03955 0.00007 0.00019 0.00059 0.00079 2.04034 A7 1.90973 0.00000 -0.00036 -0.00009 -0.00045 1.90928 A8 1.91075 0.00000 0.00111 -0.00030 0.00082 1.91157 A9 1.93454 0.00005 -0.00020 0.00093 0.00073 1.93527 A10 1.87496 0.00017 0.00012 -0.00048 -0.00036 1.87460 A11 1.91525 -0.00002 0.00068 -0.00036 0.00032 1.91557 A12 1.91762 -0.00020 -0.00135 0.00026 -0.00109 1.91653 A13 1.81761 0.00007 -0.00092 -0.00017 -0.00110 1.81651 A14 1.81862 -0.00008 -0.00175 0.00024 -0.00151 1.81711 D1 0.00011 -0.00001 0.00002 -0.00001 0.00000 0.00011 D2 3.09191 0.00004 -0.00002 0.00059 0.00056 3.09247 D3 -3.09151 -0.00007 -0.00066 -0.00026 -0.00092 -3.09243 D4 0.00029 -0.00003 -0.00070 0.00035 -0.00036 -0.00007 D5 -0.18950 -0.00003 -0.00404 -0.00227 -0.00630 -0.19581 D6 2.99340 -0.00009 -0.00457 -0.00248 -0.00706 2.98635 D7 0.18935 0.00003 0.00503 0.00173 0.00676 0.19610 D8 -2.99332 0.00006 0.00499 0.00222 0.00719 -2.98612 D9 -1.77024 -0.00001 0.00608 0.00394 0.01002 -1.76022 D10 0.30261 0.00009 0.00729 0.00325 0.01055 0.31316 D11 2.38678 -0.00006 0.00612 0.00308 0.00920 2.39599 D12 1.76965 0.00001 -0.00730 -0.00370 -0.01100 1.75865 D13 -0.30255 -0.00010 -0.00756 -0.00314 -0.01071 -0.31326 D14 -2.38520 -0.00006 -0.00769 -0.00257 -0.01026 -2.39547 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.012761 0.001800 NO RMS Displacement 0.004323 0.001200 NO Predicted change in Energy=-1.749947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310419 1.819986 0.017891 2 6 0 2.869132 2.981894 0.344737 3 6 0 4.504361 1.602695 -0.256011 4 1 0 1.282876 1.501195 -0.056686 5 1 0 2.455499 3.936523 0.628440 6 1 0 4.803534 1.753134 -1.308093 7 8 0 3.285680 0.858147 -0.211111 8 8 0 4.254118 2.868769 0.354626 9 1 0 5.282740 1.071286 0.298376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330045 0.000000 3 C 2.221625 2.221950 0.000000 4 H 1.078441 2.206767 3.229242 0.000000 5 H 2.207612 1.078377 3.229062 2.788417 0.000000 6 H 2.824593 2.825528 1.104090 3.744934 3.745746 7 O 1.388779 2.234453 1.428829 2.109166 3.297036 8 O 2.234122 1.389633 1.427741 3.296622 2.109526 9 H 3.077973 3.078648 1.093442 4.038540 4.038789 6 7 8 9 6 H 0.000000 7 O 2.075634 0.000000 8 O 2.076328 2.302289 0.000000 9 H 1.809779 2.072018 2.071757 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981321 -0.664853 0.031246 2 6 0 0.981690 0.665192 0.031373 3 6 0 -1.137538 0.000210 0.092472 4 1 0 1.775364 -1.393536 0.070633 5 1 0 1.774724 1.394880 0.070740 6 1 0 -1.538611 -0.001220 1.121137 7 8 0 -0.313137 -1.151326 -0.096945 8 8 0 -0.313931 1.150963 -0.096964 9 1 0 -1.947775 -0.000515 -0.641782 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9500153 8.5605812 4.5416233 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 177.6513416522 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000401 0.000497 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478250 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000356625 0.000168526 0.000082876 2 6 0.000205027 -0.000068859 -0.000017780 3 6 -0.000301191 -0.000239678 -0.000158517 4 1 0.000027192 -0.000041905 -0.000031296 5 1 -0.000020460 -0.000006436 -0.000029743 6 1 -0.000027742 0.000105660 0.000136403 7 8 0.000408229 0.000001438 -0.000014306 8 8 0.000072056 0.000041575 -0.000007823 9 1 -0.000006487 0.000039680 0.000040186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408229 RMS 0.000148482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245259 RMS 0.000076539 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 4 5 6 7 8 9 10 11 DE= -3.44D-06 DEPred=-1.75D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 2.4000D+00 8.6817D-02 Trust test= 1.96D+00 RLast= 2.89D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.02522 0.02820 0.03474 0.09105 Eigenvalues --- 0.09635 0.11466 0.15446 0.16106 0.18904 Eigenvalues --- 0.20745 0.23480 0.30930 0.36129 0.36282 Eigenvalues --- 0.36556 0.37183 0.39510 0.45195 0.48908 Eigenvalues --- 0.59852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.08173050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32669 -0.28981 -0.22931 0.17810 0.01433 Iteration 1 RMS(Cart)= 0.00145285 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51342 0.00003 0.00018 0.00000 0.00018 2.51360 R2 2.03796 -0.00001 -0.00001 -0.00003 -0.00004 2.03792 R3 2.62441 0.00020 0.00048 0.00022 0.00070 2.62511 R4 2.03784 -0.00001 0.00001 0.00000 0.00000 2.03784 R5 2.62603 -0.00004 0.00024 -0.00019 0.00005 2.62607 R6 2.08643 -0.00012 -0.00046 0.00012 -0.00033 2.08609 R7 2.70010 -0.00025 -0.00061 -0.00030 -0.00091 2.69918 R8 2.69804 -0.00004 0.00007 0.00015 0.00022 2.69826 R9 2.06631 0.00000 -0.00019 0.00003 -0.00016 2.06614 A1 2.31240 0.00012 0.00024 0.00035 0.00059 2.31300 A2 1.92896 -0.00012 -0.00032 -0.00017 -0.00049 1.92847 A3 2.04089 0.00001 0.00012 -0.00020 -0.00008 2.04081 A4 2.31429 -0.00006 -0.00023 -0.00014 -0.00037 2.31392 A5 1.92762 0.00007 -0.00001 0.00020 0.00019 1.92781 A6 2.04034 -0.00001 0.00025 -0.00006 0.00019 2.04053 A7 1.90928 0.00007 0.00007 0.00030 0.00037 1.90965 A8 1.91157 -0.00013 0.00026 -0.00072 -0.00046 1.91111 A9 1.93527 0.00005 0.00015 0.00003 0.00018 1.93545 A10 1.87460 0.00011 0.00004 0.00013 0.00017 1.87477 A11 1.91557 -0.00001 0.00010 0.00020 0.00029 1.91586 A12 1.91653 -0.00008 -0.00062 0.00006 -0.00056 1.91598 A13 1.81651 0.00000 -0.00016 -0.00021 -0.00035 1.81615 A14 1.81711 -0.00006 -0.00046 -0.00033 -0.00078 1.81633 D1 0.00011 0.00000 0.00010 -0.00010 0.00000 0.00011 D2 3.09247 0.00001 0.00065 -0.00015 0.00051 3.09298 D3 -3.09243 -0.00004 -0.00114 0.00039 -0.00075 -3.09318 D4 -0.00007 -0.00003 -0.00059 0.00034 -0.00024 -0.00032 D5 -0.19581 0.00002 -0.00096 -0.00087 -0.00183 -0.19764 D6 2.98635 -0.00002 -0.00199 -0.00049 -0.00248 2.98387 D7 0.19610 0.00000 0.00181 0.00030 0.00211 0.19821 D8 -2.98612 0.00001 0.00225 0.00026 0.00251 -2.98362 D9 -1.76022 0.00007 0.00177 0.00171 0.00348 -1.75674 D10 0.31316 0.00001 0.00214 0.00109 0.00323 0.31639 D11 2.39599 -0.00002 0.00147 0.00135 0.00283 2.39881 D12 1.75865 0.00005 -0.00218 -0.00085 -0.00303 1.75562 D13 -0.31326 -0.00002 -0.00243 -0.00088 -0.00332 -0.31658 D14 -2.39547 -0.00003 -0.00222 -0.00123 -0.00346 -2.39893 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004134 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-5.311013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310445 1.819928 0.018053 2 6 0 2.869552 2.981785 0.344791 3 6 0 4.503977 1.602451 -0.255733 4 1 0 1.282997 1.501278 -0.058100 5 1 0 2.455817 3.936842 0.626911 6 1 0 4.801347 1.754368 -1.307930 7 8 0 3.286112 0.857585 -0.209336 8 8 0 4.254496 2.868035 0.356501 9 1 0 5.283617 1.071357 0.297013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330139 0.000000 3 C 2.221224 2.221382 0.000000 4 H 1.078419 2.207120 3.228623 0.000000 5 H 2.207525 1.078379 3.228529 2.788677 0.000000 6 H 2.822608 2.823096 1.103914 3.742314 3.742767 7 O 1.389149 2.234459 1.428347 2.109427 3.297047 8 O 2.234370 1.389657 1.427856 3.296927 2.109672 9 H 3.078625 3.078917 1.093356 4.039295 4.039343 6 7 8 9 6 H 0.000000 7 O 2.075347 0.000000 8 O 2.075964 2.302140 0.000000 9 H 1.809677 2.071742 2.071396 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981482 -0.664788 0.031341 2 6 0 0.981380 0.665351 0.031574 3 6 0 -1.137062 -0.000156 0.093549 4 1 0 1.775275 -1.393651 0.071829 5 1 0 1.774365 1.395025 0.072193 6 1 0 -1.535418 -0.001138 1.123081 7 8 0 -0.313288 -1.151206 -0.097905 8 8 0 -0.314216 1.150934 -0.097993 9 1 0 -1.948995 -0.000504 -0.638703 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9514914 8.5596746 4.5425236 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 177.6563949840 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000139 -0.000055 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478947 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 -0.000120152 0.000129281 0.000021029 2 6 0.000135647 -0.000080714 -0.000021342 3 6 -0.000091081 -0.000138475 0.000001274 4 1 0.000013202 -0.000024441 -0.000003479 5 1 -0.000011097 -0.000002307 0.000003931 6 1 -0.000007296 0.000092425 0.000001518 7 8 0.000156495 0.000032321 0.000019566 8 8 -0.000082667 0.000005617 -0.000056787 9 1 0.000006949 -0.000013708 0.000034291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156495 RMS 0.000069757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108513 RMS 0.000038155 Search for a local minimum. Step number 12 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 4 5 6 7 8 9 10 11 12 DE= -6.97D-07 DEPred=-5.31D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.36D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.02543 0.02820 0.03547 0.09229 Eigenvalues --- 0.09383 0.11205 0.14580 0.15910 0.18011 Eigenvalues --- 0.20361 0.24202 0.30347 0.32335 0.36233 Eigenvalues --- 0.36304 0.37152 0.38812 0.44678 0.49584 Eigenvalues --- 0.61617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.08031462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73723 -0.85322 -0.01435 0.30060 -0.17027 Iteration 1 RMS(Cart)= 0.00042080 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51360 -0.00005 0.00002 -0.00007 -0.00005 2.51355 R2 2.03792 -0.00001 -0.00004 0.00001 -0.00003 2.03789 R3 2.62511 0.00008 0.00037 0.00007 0.00044 2.62555 R4 2.03784 0.00000 0.00001 0.00001 0.00002 2.03786 R5 2.62607 -0.00009 -0.00012 -0.00015 -0.00027 2.62580 R6 2.08609 0.00001 -0.00009 0.00009 0.00000 2.08610 R7 2.69918 -0.00011 -0.00047 -0.00012 -0.00059 2.69859 R8 2.69826 -0.00003 0.00016 0.00002 0.00018 2.69844 R9 2.06614 0.00003 0.00002 0.00001 0.00003 2.06618 A1 2.31300 0.00005 0.00042 0.00007 0.00050 2.31350 A2 1.92847 -0.00005 -0.00023 -0.00013 -0.00036 1.92811 A3 2.04081 0.00000 -0.00019 0.00005 -0.00014 2.04067 A4 2.31392 -0.00002 -0.00020 -0.00006 -0.00025 2.31367 A5 1.92781 0.00003 0.00017 -0.00001 0.00017 1.92798 A6 2.04053 0.00000 0.00004 0.00004 0.00008 2.04062 A7 1.90965 0.00005 0.00030 0.00012 0.00042 1.91007 A8 1.91111 -0.00009 -0.00051 -0.00012 -0.00063 1.91048 A9 1.93545 0.00004 0.00008 0.00022 0.00030 1.93575 A10 1.87477 0.00000 0.00014 -0.00022 -0.00008 1.87469 A11 1.91586 0.00000 0.00016 -0.00009 0.00007 1.91593 A12 1.91598 0.00000 -0.00017 0.00008 -0.00009 1.91588 A13 1.81615 0.00001 -0.00004 0.00009 0.00005 1.81621 A14 1.81633 0.00002 -0.00018 0.00005 -0.00013 1.81620 D1 0.00011 0.00000 -0.00012 0.00004 -0.00008 0.00003 D2 3.09298 0.00000 0.00041 -0.00044 -0.00002 3.09295 D3 -3.09318 0.00000 -0.00013 0.00029 0.00016 -3.09302 D4 -0.00032 -0.00001 0.00040 -0.00019 0.00022 -0.00010 D5 -0.19764 0.00001 -0.00053 -0.00021 -0.00075 -0.19839 D6 2.98387 0.00000 -0.00057 -0.00001 -0.00057 2.98330 D7 0.19821 0.00000 -0.00014 0.00049 0.00034 0.19855 D8 -2.98362 -0.00001 0.00028 0.00009 0.00038 -2.98324 D9 -1.75674 0.00007 0.00084 0.00068 0.00152 -1.75522 D10 0.31639 -0.00001 0.00048 0.00048 0.00095 0.31734 D11 2.39881 -0.00001 0.00044 0.00039 0.00083 2.39964 D12 1.75562 0.00001 -0.00008 -0.00063 -0.00071 1.75491 D13 -0.31658 0.00000 -0.00024 -0.00058 -0.00082 -0.31739 D14 -2.39893 0.00001 -0.00042 -0.00038 -0.00080 -2.39973 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.140292D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3891 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3897 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4283 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.525 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 110.4934 -DE/DX = -0.0001 ! ! A3 A(4,1,7) 116.9298 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4557 -DE/DX = 0.0 ! ! A6 A(5,2,8) 116.9139 -DE/DX = 0.0 ! ! A7 A(6,3,7) 109.415 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.4984 -DE/DX = -0.0001 ! ! A9 A(6,3,9) 110.8932 -DE/DX = 0.0 ! ! A10 A(7,3,8) 107.4166 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7708 -DE/DX = 0.0 ! ! A12 A(8,3,9) 109.7773 -DE/DX = 0.0 ! ! A13 A(1,7,3) 104.0579 -DE/DX = 0.0 ! ! A14 A(2,8,3) 104.0679 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0064 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 177.2145 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) -177.2264 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0182 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) -11.324 -DE/DX = 0.0 ! ! D6 D(4,1,7,3) 170.9632 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 11.3567 -DE/DX = 0.0 ! ! D8 D(5,2,8,3) -170.9486 -DE/DX = 0.0 ! ! D9 D(6,3,7,1) -100.6538 -DE/DX = 0.0001 ! ! D10 D(8,3,7,1) 18.1279 -DE/DX = 0.0 ! ! D11 D(9,3,7,1) 137.4419 -DE/DX = 0.0 ! ! D12 D(6,3,8,2) 100.5894 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) -18.1386 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) -137.4485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310445 1.819928 0.018053 2 6 0 2.869552 2.981785 0.344791 3 6 0 4.503977 1.602451 -0.255733 4 1 0 1.282997 1.501278 -0.058100 5 1 0 2.455817 3.936842 0.626911 6 1 0 4.801347 1.754368 -1.307930 7 8 0 3.286112 0.857585 -0.209336 8 8 0 4.254496 2.868035 0.356501 9 1 0 5.283617 1.071357 0.297013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330139 0.000000 3 C 2.221224 2.221382 0.000000 4 H 1.078419 2.207120 3.228623 0.000000 5 H 2.207525 1.078379 3.228529 2.788677 0.000000 6 H 2.822608 2.823096 1.103914 3.742314 3.742767 7 O 1.389149 2.234459 1.428347 2.109427 3.297047 8 O 2.234370 1.389657 1.427856 3.296927 2.109672 9 H 3.078625 3.078917 1.093356 4.039295 4.039343 6 7 8 9 6 H 0.000000 7 O 2.075347 0.000000 8 O 2.075964 2.302140 0.000000 9 H 1.809677 2.071742 2.071396 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981482 -0.664788 0.031341 2 6 0 0.981380 0.665351 0.031574 3 6 0 -1.137062 -0.000156 0.093549 4 1 0 1.775275 -1.393651 0.071829 5 1 0 1.774365 1.395025 0.072193 6 1 0 -1.535418 -0.001138 1.123081 7 8 0 -0.313288 -1.151206 -0.097905 8 8 0 -0.314216 1.150934 -0.097993 9 1 0 -1.948995 -0.000504 -0.638703 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9514914 8.5596746 4.5425236 ********************************************************************** 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 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10928 -1.01365 -0.76946 -0.65009 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50513 -0.45206 -0.44145 -0.38871 Alpha occ. eigenvalues -- -0.36712 -0.35247 -0.33774 -0.19591 Alpha virt. eigenvalues -- 0.03797 0.11558 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16651 0.16676 0.19463 0.32419 0.39145 Alpha virt. eigenvalues -- 0.48289 0.51815 0.53318 0.54518 0.58049 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66860 0.72949 0.80967 Alpha virt. eigenvalues -- 0.82784 0.83242 0.86844 0.89894 0.96009 Alpha virt. eigenvalues -- 1.00700 1.03433 1.05750 1.05966 1.15351 Alpha virt. eigenvalues -- 1.21344 1.28723 1.39394 1.44139 1.45417 Alpha virt. eigenvalues -- 1.51817 1.57127 1.68546 1.71631 1.86130 Alpha virt. eigenvalues -- 1.91119 1.93707 1.97924 1.99308 2.06383 Alpha virt. eigenvalues -- 2.14251 2.18734 2.24255 2.26730 2.37789 Alpha virt. eigenvalues -- 2.42051 2.52273 2.55132 2.68945 2.71574 Alpha virt. eigenvalues -- 2.72851 2.86854 2.90448 3.10264 3.91135 Alpha virt. eigenvalues -- 4.02916 4.14594 4.29393 4.33732 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17678 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 -0.00001 -0.00009 0.71782 -0.68577 2 2S 0.00028 0.00007 -0.00034 0.03506 -0.03417 3 2PX -0.00036 0.00003 -0.00006 -0.00079 0.00075 4 2PY -0.00014 -0.00006 -0.00015 -0.00042 -0.00011 5 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 6 3S -0.00210 0.00021 0.00055 -0.00494 0.01135 7 3PX 0.00152 -0.00069 -0.00114 0.00018 0.00015 8 3PY 0.00044 0.00029 0.00080 0.00005 0.00280 9 3PZ 0.00017 -0.00002 0.00001 -0.00005 -0.00001 10 4XX 0.00012 -0.00004 0.00018 -0.00666 0.00602 11 4YY 0.00009 -0.00011 -0.00001 -0.00673 0.00613 12 4ZZ 0.00002 -0.00003 -0.00012 -0.00712 0.00664 13 4XY 0.00010 0.00006 -0.00002 0.00002 0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 15 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00010 0.68543 0.71815 17 2S 0.00001 0.00028 -0.00034 0.03345 0.03575 18 2PX 0.00010 -0.00034 -0.00006 -0.00076 -0.00079 19 2PY 0.00003 0.00015 0.00015 0.00043 -0.00009 20 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 21 3S 0.00062 -0.00201 0.00055 -0.00442 -0.01157 22 3PX -0.00098 0.00135 -0.00114 0.00019 -0.00014 23 3PY -0.00020 -0.00049 -0.00080 -0.00018 0.00279 24 3PZ -0.00006 0.00017 0.00001 -0.00005 0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00637 -0.00632 26 4YY -0.00012 0.00007 -0.00001 -0.00644 -0.00643 27 4ZZ -0.00004 0.00001 -0.00012 -0.00680 -0.00696 28 4XY -0.00004 -0.00010 0.00002 -0.00002 0.00004 29 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 32 2S 0.00023 0.00028 0.04864 -0.00046 -0.00001 33 2PX 0.00017 0.00021 0.00103 0.00016 0.00000 34 2PY -0.00032 0.00027 0.00000 0.00000 -0.00001 35 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 36 3S -0.00178 -0.00217 -0.01356 0.00268 0.00006 37 3PX -0.00048 -0.00059 -0.00058 0.00191 0.00004 38 3PY 0.00092 -0.00076 0.00000 0.00001 -0.00029 39 3PZ 0.00022 0.00027 -0.00043 0.00030 0.00001 40 4XX 0.00011 0.00013 -0.00871 0.00026 0.00001 41 4YY 0.00024 0.00029 -0.00873 0.00005 0.00000 42 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 43 4XY -0.00015 0.00012 0.00000 0.00000 0.00007 44 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 45 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 46 4 H 1S 0.00007 0.00010 0.00008 -0.00044 0.00030 47 2S -0.00014 0.00026 0.00066 0.00118 -0.00118 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00032 49 2S 0.00028 -0.00008 0.00066 0.00112 0.00123 50 6 H 1S 0.00008 0.00010 -0.00007 -0.00024 -0.00001 51 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 52 7 O 1S 0.98778 0.09893 -0.00007 0.00004 0.00005 53 2S 0.02566 0.00265 0.00000 0.00043 -0.00010 54 2PX 0.00029 0.00002 0.00010 -0.00003 0.00003 55 2PY 0.00089 0.00007 0.00001 0.00007 0.00003 56 2PZ 0.00017 0.00003 -0.00001 0.00004 0.00001 57 3S 0.01287 0.00095 0.00124 -0.00177 -0.00052 58 3PX 0.00027 -0.00008 -0.00058 -0.00032 0.00073 59 3PY 0.00039 0.00009 -0.00046 -0.00099 0.00017 60 3PZ 0.00008 -0.00005 0.00001 -0.00034 0.00004 61 4XX -0.00814 -0.00080 -0.00023 -0.00021 0.00051 62 4YY -0.00818 -0.00085 -0.00054 0.00014 0.00014 63 4ZZ -0.00809 -0.00076 0.00010 0.00041 -0.00019 64 4XY 0.00001 -0.00001 0.00024 -0.00012 0.00028 65 4XZ 0.00000 0.00002 0.00002 -0.00006 0.00008 66 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00003 67 8 O 1S -0.09891 0.98779 -0.00007 0.00004 -0.00005 68 2S -0.00249 0.02568 0.00000 0.00043 0.00012 69 2PX -0.00004 0.00029 0.00010 -0.00003 -0.00003 70 2PY 0.00011 -0.00088 -0.00001 -0.00007 0.00003 71 2PZ -0.00001 0.00017 -0.00001 0.00004 -0.00001 72 3S -0.00162 0.01280 0.00123 -0.00179 0.00044 73 3PX -0.00013 0.00025 -0.00058 -0.00028 -0.00074 74 3PY -0.00001 -0.00040 0.00046 0.00098 0.00021 75 3PZ -0.00007 0.00007 0.00001 -0.00034 -0.00006 76 4XX 0.00083 -0.00814 -0.00023 -0.00018 -0.00052 77 4YY 0.00079 -0.00819 -0.00054 0.00014 -0.00013 78 4ZZ 0.00085 -0.00808 0.00010 0.00040 0.00020 79 4XY 0.00001 -0.00001 -0.00024 0.00010 0.00028 80 4XZ 0.00002 0.00001 0.00002 -0.00005 -0.00009 81 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 82 9 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 83 2S 0.00009 0.00011 0.00236 0.00035 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -1.10928 -1.01365 -0.76946 -0.65009 -0.61311 1 1 C 1S -0.05895 0.04453 -0.13162 -0.06777 0.09901 2 2S 0.10892 -0.08529 0.26491 0.13705 -0.20555 3 2PX -0.07571 0.07495 0.00348 0.11511 -0.00305 4 2PY 0.00963 0.04799 0.08114 0.16447 0.14862 5 2PZ -0.00605 0.00652 -0.00347 0.01954 0.00548 6 3S 0.03814 0.01287 0.17512 0.10876 -0.17899 7 3PX 0.00540 -0.03694 0.01207 0.03219 -0.02024 8 3PY -0.00233 0.02734 0.00859 0.02795 0.03951 9 3PZ 0.00109 -0.00274 0.00093 0.00666 -0.00050 10 4XX 0.01170 -0.01443 -0.00542 -0.01368 -0.00549 11 4YY -0.00128 0.00833 0.00770 0.00667 0.00350 12 4ZZ -0.00927 0.00681 -0.01406 -0.00431 0.01076 13 4XY 0.00254 -0.00747 -0.00279 -0.01217 0.00199 14 4XZ 0.00171 -0.00201 0.00111 -0.00266 -0.00223 15 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 16 2 C 1S -0.05887 -0.04447 -0.13166 -0.06793 -0.09888 17 2S 0.10877 0.08516 0.26498 0.13738 0.20528 18 2PX -0.07558 -0.07488 0.00340 0.11505 0.00265 19 2PY -0.00974 0.04788 -0.08109 -0.16416 0.14888 20 2PZ -0.00606 -0.00652 -0.00352 0.01948 -0.00550 21 3S 0.03818 -0.01288 0.17509 0.10900 0.17881 22 3PX 0.00531 0.03691 0.01210 0.03223 0.02011 23 3PY 0.00226 0.02737 -0.00850 -0.02786 0.03958 24 3PZ 0.00108 0.00275 0.00093 0.00666 0.00049 25 4XX 0.01169 0.01444 -0.00541 -0.01369 0.00552 26 4YY -0.00127 -0.00834 0.00771 0.00668 -0.00350 27 4ZZ -0.00925 -0.00680 -0.01406 -0.00434 -0.01075 28 4XY -0.00252 -0.00745 0.00278 0.01214 0.00198 29 4XZ 0.00171 0.00201 0.00111 -0.00266 0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.08250 -0.00010 0.11311 -0.12825 0.00011 32 2S 0.15885 0.00019 -0.23781 0.26937 -0.00024 33 2PX 0.08470 0.00006 0.01022 -0.08645 0.00013 34 2PY 0.00007 0.12687 0.00002 -0.00033 -0.21806 35 2PZ -0.01562 -0.00004 0.01359 0.02178 0.00010 36 3S 0.02884 0.00007 -0.16667 0.25459 -0.00020 37 3PX -0.01161 -0.00002 0.01386 -0.03063 0.00005 38 3PY 0.00000 0.00553 0.00003 -0.00011 -0.05636 39 3PZ 0.00604 0.00001 -0.00129 0.01574 0.00002 40 4XX 0.00705 -0.00002 0.00797 -0.00234 0.00002 41 4YY 0.00720 0.00002 -0.00380 -0.01343 0.00000 42 4ZZ -0.00951 -0.00002 0.00174 0.00544 0.00001 43 4XY 0.00001 0.02446 0.00000 -0.00002 -0.01824 44 4XZ -0.00281 0.00000 -0.00048 0.00377 -0.00001 45 4YZ -0.00001 -0.00514 0.00001 0.00000 0.00688 46 4 H 1S 0.01198 -0.01359 0.07131 0.04540 -0.12905 47 2S -0.00531 0.01474 0.01204 0.01172 -0.05319 48 5 H 1S 0.01197 0.01358 0.07131 0.04551 0.12894 49 2S -0.00526 -0.01474 0.01202 0.01174 0.05315 50 6 H 1S 0.02494 0.00001 -0.06702 0.11633 0.00000 51 2S -0.00167 -0.00002 -0.01243 0.03109 0.00002 52 7 O 1S -0.13027 0.15213 0.02060 0.07076 -0.02789 53 2S 0.28303 -0.33471 -0.04965 -0.16669 0.06575 54 2PX 0.02434 -0.03394 0.15630 -0.11070 -0.25305 55 2PY 0.08771 -0.06196 -0.03172 0.08969 0.05695 56 2PZ 0.01457 -0.01584 -0.00375 0.01781 0.00517 57 3S 0.28225 -0.35680 -0.05049 -0.21247 0.08249 58 3PX 0.00837 -0.02417 0.07407 -0.04212 -0.12089 59 3PY 0.05242 -0.03823 -0.01262 0.05059 0.02363 60 3PZ 0.00750 -0.00897 -0.00104 0.00864 0.00154 61 4XX 0.00331 -0.00485 0.00583 -0.00032 -0.00922 62 4YY 0.00784 0.00003 -0.00573 0.01011 0.00422 63 4ZZ -0.00904 0.00860 -0.00149 -0.00075 0.00040 64 4XY -0.00045 -0.00173 0.01558 -0.00324 -0.01034 65 4XZ 0.00036 -0.00078 0.00263 -0.00075 -0.00299 66 4YZ 0.00307 -0.00233 -0.00086 0.00282 0.00084 67 8 O 1S -0.13021 -0.15219 0.02051 0.07085 0.02773 68 2S 0.28290 0.33483 -0.04945 -0.16689 -0.06539 69 2PX 0.02425 0.03378 0.15635 -0.11018 0.25319 70 2PY -0.08770 -0.06203 0.03187 -0.08967 0.05726 71 2PZ 0.01459 0.01588 -0.00374 0.01777 -0.00513 72 3S 0.28207 0.35690 -0.05017 -0.21276 -0.08193 73 3PX 0.00837 0.02415 0.07410 -0.04190 0.12094 74 3PY -0.05238 -0.03825 0.01265 -0.05057 0.02375 75 3PZ 0.00751 0.00899 -0.00102 0.00862 -0.00151 76 4XX 0.00331 0.00485 0.00585 -0.00031 0.00922 77 4YY 0.00784 -0.00002 -0.00575 0.01011 -0.00423 78 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 79 4XY 0.00045 -0.00172 -0.01557 0.00322 -0.01033 80 4XZ 0.00036 0.00078 0.00264 -0.00074 0.00300 81 4YZ -0.00307 -0.00233 0.00086 -0.00282 0.00084 82 9 H 1S 0.02422 0.00003 -0.07771 0.11916 -0.00013 83 2S 0.00245 0.00000 -0.01670 0.03984 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -0.53937 -0.50513 -0.45206 -0.44145 -0.38871 1 1 C 1S -0.01225 0.00413 0.04027 0.00780 -0.01413 2 2S 0.02475 -0.00808 -0.08118 -0.02144 0.03038 3 2PX 0.16329 -0.04946 -0.24139 0.21608 0.00810 4 2PY -0.22253 -0.05587 0.07534 0.01886 0.31497 5 2PZ 0.00261 0.09576 -0.02979 0.06297 0.02042 6 3S 0.05671 -0.00456 -0.12743 -0.02084 0.05025 7 3PX 0.04474 -0.01739 -0.06864 0.07648 0.01190 8 3PY -0.06618 -0.01498 0.00343 0.00898 0.07167 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0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00006 -0.00200 -0.00198 -0.00049 -0.00159 83 2S -0.00177 -0.00490 -0.00508 -0.00319 -0.00753 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00069 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00009 0.00000 0.00000 0.00003 0.00003 83 2S 0.00058 -0.00024 0.00003 -0.00002 0.00011 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22295 83 2S -0.00002 0.11011 0.15032 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70769 3 2PX 0.62574 4 2PY 0.77077 5 2PZ 0.64289 6 3S 0.44901 7 3PX 0.11659 8 3PY 0.16232 9 3PZ 0.43834 10 4XX 0.01378 11 4YY 0.00872 12 4ZZ -0.02628 13 4XY 0.02047 14 4XZ 0.00898 15 4YZ 0.00899 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62531 19 2PY 0.77078 20 2PZ 0.64315 21 3S 0.44921 22 3PX 0.11662 23 3PY 0.16228 24 3PZ 0.43861 25 4XX 0.01375 26 4YY 0.00875 27 4ZZ -0.02627 28 4XY 0.02044 29 4XZ 0.00896 30 4YZ 0.00897 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67250 34 2PY 0.53045 35 2PZ 0.78008 36 3S 0.45827 37 3PX 0.18289 38 3PY 0.09875 39 3PZ 0.29808 40 4XX 0.00608 41 4YY 0.00368 42 4ZZ 0.00869 43 4XY 0.02468 44 4XZ 0.02010 45 4YZ 0.01137 46 4 H 1S 0.52714 47 2S 0.30801 48 5 H 1S 0.52713 49 2S 0.30800 50 6 H 1S 0.53982 51 2S 0.32552 52 7 O 1S 1.99238 53 2S 0.90236 54 2PX 0.81762 55 2PY 0.96232 56 2PZ 1.13058 57 3S 1.00052 58 3PX 0.40382 59 3PY 0.56011 60 3PZ 0.68733 61 4XX 0.01029 62 4YY -0.00009 63 4ZZ -0.01418 64 4XY 0.01076 65 4XZ 0.00485 66 4YZ 0.00407 67 8 O 1S 1.99238 68 2S 0.90235 69 2PX 0.81761 70 2PY 0.96228 71 2PZ 1.13064 72 3S 1.00046 73 3PX 0.40398 74 3PY 0.55998 75 3PZ 0.68735 76 4XX 0.01031 77 4YY -0.00008 78 4ZZ -0.01418 79 4XY 0.01075 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53976 83 2S 0.30148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824317 0.629394 -0.060698 0.372552 -0.041783 0.007491 2 C 0.629394 4.824825 -0.060691 -0.041820 0.372551 0.007466 3 C -0.060698 -0.060691 4.655130 0.006381 0.006376 0.352132 4 H 0.372552 -0.041820 0.006381 0.529523 0.000924 -0.000052 5 H -0.041783 0.372551 0.006376 0.000924 0.529441 -0.000051 6 H 0.007491 0.007466 0.352132 -0.000052 -0.000051 0.673573 7 O 0.249888 -0.046096 0.264248 -0.034828 0.002673 -0.054117 8 O -0.046067 0.249711 0.264550 0.002675 -0.034805 -0.054025 9 H 0.004568 0.004583 0.370638 -0.000197 -0.000197 -0.067081 7 8 9 1 C 0.249888 -0.046067 0.004568 2 C -0.046096 0.249711 0.004583 3 C 0.264248 0.264550 0.370638 4 H -0.034828 0.002675 -0.000197 5 H 0.002673 -0.034805 -0.000197 6 H -0.054117 -0.054025 -0.067081 7 O 8.165880 -0.042661 -0.032245 8 O -0.042661 8.165664 -0.032307 9 H -0.032245 -0.032307 0.593489 Mulliken charges: 1 1 C 0.060339 2 C 0.060077 3 C 0.201933 4 H 0.164842 5 H 0.164871 6 H 0.134666 7 O -0.472743 8 O -0.472736 9 H 0.158751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225181 2 C 0.224948 3 C 0.495350 7 O -0.472743 8 O -0.472736 Electronic spatial extent (au): = 296.4560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5941 Y= -0.0002 Z= 0.3869 Tot= 0.7090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0473 YY= -30.8563 ZZ= -29.5569 XY= 0.0032 XZ= 0.0999 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7728 YY= -3.0361 ZZ= -1.7367 XY= 0.0032 XZ= 0.0999 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1005 YYY= 0.0078 ZZZ= -0.8324 XYY= 6.3063 XXY= -0.0044 XXZ= -0.3946 XZZ= -3.2729 YZZ= -0.0028 YYZ= 0.3635 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6737 YYYY= -155.0591 ZZZZ= -35.1659 XXXY= -0.0034 XXXZ= 3.0337 YYYX= 0.0112 YYYZ= 0.0008 ZZZX= -0.1109 ZZZY= -0.0013 XXYY= -46.7683 XXZZ= -36.6566 YYZZ= -32.2974 XXYZ= 0.0010 YYXZ= 0.0878 ZZXY= -0.0007 N-N= 1.776563949840D+02 E-N=-9.803182110915D+02 KE= 2.647878934088D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176784 29.026990 2 O -19.176766 29.027047 3 O -10.292844 15.888549 4 O -10.235169 15.873863 5 O -10.234267 15.887489 6 O -1.109279 2.289722 7 O -1.013646 2.786201 8 O -0.769463 1.767241 9 O -0.650089 1.926203 10 O -0.613106 1.765183 11 O -0.539368 1.341874 12 O -0.505130 1.277367 13 O -0.452058 1.630954 14 O -0.441451 1.750151 15 O -0.388709 2.034468 16 O -0.367118 2.412204 17 O -0.352473 1.370608 18 O -0.337735 2.361969 19 O -0.195913 1.975865 20 V 0.037968 1.654394 21 V 0.115579 1.811630 22 V 0.119250 1.062819 23 V 0.130585 1.303043 24 V 0.141137 1.852327 25 V 0.166508 1.456524 26 V 0.166762 1.209426 27 V 0.194626 2.514113 28 V 0.324185 1.770444 29 V 0.391446 2.409544 30 V 0.482889 1.804054 31 V 0.518146 2.098555 32 V 0.533178 2.401595 33 V 0.545180 2.660777 34 V 0.580486 1.855713 35 V 0.604327 2.568333 36 V 0.622945 2.167837 37 V 0.668605 2.012073 38 V 0.729490 2.129817 39 V 0.809675 2.682859 40 V 0.827837 2.796793 41 V 0.832421 2.633405 42 V 0.868440 2.432761 43 V 0.898940 2.691887 44 V 0.960092 3.302089 45 V 1.007002 2.498815 46 V 1.034329 2.497970 47 V 1.057497 3.080036 48 V 1.059663 2.786631 49 V 1.153515 2.737461 50 V 1.213438 2.663013 51 V 1.287228 3.091204 52 V 1.393940 2.491832 53 V 1.441394 2.704850 54 V 1.454166 2.736600 55 V 1.518169 2.852395 56 V 1.571275 2.711994 57 V 1.685456 2.816084 58 V 1.716314 2.746984 59 V 1.861305 3.319610 60 V 1.911191 3.619552 61 V 1.937074 3.620491 62 V 1.979241 3.838920 63 V 1.993080 3.554059 64 V 2.063826 3.604912 65 V 2.142509 3.557374 66 V 2.187342 3.888942 67 V 2.242549 3.531693 68 V 2.267302 3.590834 69 V 2.377888 3.636962 70 V 2.420512 3.728368 71 V 2.522732 3.775942 72 V 2.551318 4.350682 73 V 2.689449 4.423238 74 V 2.715744 4.284214 75 V 2.728514 4.876393 76 V 2.868544 4.608825 77 V 2.904481 4.699885 78 V 3.102637 4.777208 79 V 3.911345 10.626432 80 V 4.029163 11.035165 81 V 4.145942 10.298891 82 V 4.293928 10.139202 83 V 4.337319 10.004233 Total kinetic energy from orbitals= 2.647878934088D+02 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RB3LYP|6-31G(d)|C3H4O2|HZ4315|20-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,2.3104450947,1.8 199279564,0.0180525159|C,2.8695516106,2.9817849422,0.3447908887|C,4.50 39769975,1.6024514707,-0.2557328178|H,1.2829966037,1.5012783096,-0.058 1004145|H,2.4558170278,3.9368416932,0.6269108014|H,4.80134689,1.754368 0942,-1.3079295441|O,3.2861116693,0.8575846907,-0.2093361356|O,4.25449 59893,2.8680346705,0.3565010612|H,5.2836170371,1.0713565927,0.29701300 48||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104789|RMSD=1.606e-009 |RMSF=6.976e-005|Dipole=-0.2209496,0.1353283,-0.1033493|Quadrupole=2.5 113681,-1.290632,-1.2207361,-2.06658,-0.818523,0.102425|PG=C01 [X(C3H4 O2)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 5 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 14:25:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3104450947,1.8199279564,0.0180525159 C,0,2.8695516106,2.9817849422,0.3447908887 C,0,4.5039769975,1.6024514707,-0.2557328178 H,0,1.2829966037,1.5012783096,-0.0581004145 H,0,2.4558170278,3.9368416932,0.6269108014 H,0,4.80134689,1.7543680942,-1.3079295441 O,0,3.2861116693,0.8575846907,-0.2093361356 O,0,4.2544959893,2.8680346705,0.3565010612 H,0,5.2836170371,1.0713565927,0.2970130048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3897 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.1039 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4279 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.525 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.4934 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 116.9298 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5778 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.4557 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 116.9139 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 109.415 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.4984 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 110.8932 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 107.4166 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.7708 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 109.7773 calculate D2E/DX2 analytically ! ! A13 A(1,7,3) 104.0579 calculate D2E/DX2 analytically ! ! A14 A(2,8,3) 104.0679 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0064 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 177.2145 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,5) -177.2264 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0182 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,3) -11.324 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,3) 170.9632 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 11.3567 calculate D2E/DX2 analytically ! ! D8 D(5,2,8,3) -170.9486 calculate D2E/DX2 analytically ! ! D9 D(6,3,7,1) -100.6538 calculate D2E/DX2 analytically ! ! D10 D(8,3,7,1) 18.1279 calculate D2E/DX2 analytically ! ! D11 D(9,3,7,1) 137.4419 calculate D2E/DX2 analytically ! ! D12 D(6,3,8,2) 100.5894 calculate D2E/DX2 analytically ! ! D13 D(7,3,8,2) -18.1386 calculate D2E/DX2 analytically ! ! D14 D(9,3,8,2) -137.4485 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 2.310445 1.819928 0.018053 2 6 0 2.869552 2.981785 0.344791 3 6 0 4.503977 1.602451 -0.255733 4 1 0 1.282997 1.501278 -0.058100 5 1 0 2.455817 3.936842 0.626911 6 1 0 4.801347 1.754368 -1.307930 7 8 0 3.286112 0.857585 -0.209336 8 8 0 4.254496 2.868035 0.356501 9 1 0 5.283617 1.071357 0.297013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330139 0.000000 3 C 2.221224 2.221382 0.000000 4 H 1.078419 2.207120 3.228623 0.000000 5 H 2.207525 1.078379 3.228529 2.788677 0.000000 6 H 2.822608 2.823096 1.103914 3.742314 3.742767 7 O 1.389149 2.234459 1.428347 2.109427 3.297047 8 O 2.234370 1.389657 1.427856 3.296927 2.109672 9 H 3.078625 3.078917 1.093356 4.039295 4.039343 6 7 8 9 6 H 0.000000 7 O 2.075347 0.000000 8 O 2.075964 2.302140 0.000000 9 H 1.809677 2.071742 2.071396 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981482 -0.664788 0.031341 2 6 0 0.981380 0.665351 0.031574 3 6 0 -1.137062 -0.000156 0.093549 4 1 0 1.775275 -1.393651 0.071829 5 1 0 1.774365 1.395025 0.072193 6 1 0 -1.535418 -0.001138 1.123081 7 8 0 -0.313288 -1.151206 -0.097905 8 8 0 -0.314216 1.150934 -0.097993 9 1 0 -1.948995 -0.000504 -0.638703 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9514914 8.5596746 4.5425236 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854732756018 -1.256267785073 0.059225394142 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.854732756018 -1.256267785073 0.059225394142 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.854732756018 -1.256267785073 0.059225394142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854732756018 -1.256267785073 0.059225394142 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854539203025 1.257330566696 0.059665710572 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 1.854539203025 1.257330566696 0.059665710572 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 1.854539203025 1.257330566696 0.059665710572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854539203025 1.257330566696 0.059665710572 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.148735907077 -0.000294146782 0.176781841164 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 -2.148735907077 -0.000294146782 0.176781841164 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 -2.148735907077 -0.000294146782 0.176781841164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.148735907077 -0.000294146782 0.176781841164 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.354783908975 -2.633618685303 0.135736816299 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 3.354783908975 -2.633618685303 0.135736816299 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.353064823953 2.636216012580 0.136425243534 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 3.353064823953 2.636216012580 0.136425243534 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.901520455649 -0.002150856273 2.122315841295 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 -2.901520455649 -0.002150856273 2.122315841295 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -0.592027772671 -2.175463558211 -0.185013023934 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 O7 Shell 20 SP 3 bf 53 - 56 -0.592027772671 -2.175463558211 -0.185013023934 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 O7 Shell 21 SP 1 bf 57 - 60 -0.592027772671 -2.175463558211 -0.185013023934 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -0.592027772671 -2.175463558211 -0.185013023934 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -0.593781941823 2.174950395840 -0.185179680583 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 24 SP 3 bf 68 - 71 -0.593781941823 2.174950395840 -0.185179680583 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 25 SP 1 bf 72 - 75 -0.593781941823 2.174950395840 -0.185179680583 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -0.593781941823 2.174950395840 -0.185179680583 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.683066873127 -0.000952981089 -1.206973940256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.683066873127 -0.000952981089 -1.206973940256 0.1612777588D+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 177.6563949840 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Dioxane\Min(6-31G(d))(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478947 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.48D-13 9.80D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10928 -1.01365 -0.76946 -0.65009 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50513 -0.45206 -0.44145 -0.38871 Alpha occ. eigenvalues -- -0.36712 -0.35247 -0.33774 -0.19591 Alpha virt. eigenvalues -- 0.03797 0.11558 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16651 0.16676 0.19463 0.32419 0.39145 Alpha virt. eigenvalues -- 0.48289 0.51815 0.53318 0.54518 0.58049 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66860 0.72949 0.80967 Alpha virt. eigenvalues -- 0.82784 0.83242 0.86844 0.89894 0.96009 Alpha virt. eigenvalues -- 1.00700 1.03433 1.05750 1.05966 1.15351 Alpha virt. eigenvalues -- 1.21344 1.28723 1.39394 1.44139 1.45417 Alpha virt. eigenvalues -- 1.51817 1.57127 1.68546 1.71631 1.86130 Alpha virt. eigenvalues -- 1.91119 1.93707 1.97924 1.99308 2.06383 Alpha virt. eigenvalues -- 2.14251 2.18734 2.24255 2.26730 2.37789 Alpha virt. eigenvalues -- 2.42051 2.52273 2.55132 2.68945 2.71574 Alpha virt. eigenvalues -- 2.72851 2.86854 2.90448 3.10264 3.91135 Alpha virt. eigenvalues -- 4.02916 4.14594 4.29393 4.33732 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17678 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 -0.00001 -0.00009 0.71786 -0.68573 2 2S 0.00028 0.00007 -0.00034 0.03506 -0.03417 3 2PX -0.00036 0.00003 -0.00006 -0.00079 0.00075 4 2PY -0.00014 -0.00006 -0.00015 -0.00042 -0.00011 5 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 6 3S -0.00210 0.00020 0.00055 -0.00494 0.01135 7 3PX 0.00152 -0.00069 -0.00114 0.00018 0.00015 8 3PY 0.00044 0.00029 0.00080 0.00005 0.00280 9 3PZ 0.00017 -0.00002 0.00001 -0.00005 -0.00001 10 4XX 0.00012 -0.00004 0.00018 -0.00666 0.00602 11 4YY 0.00009 -0.00011 -0.00001 -0.00673 0.00613 12 4ZZ 0.00002 -0.00003 -0.00012 -0.00712 0.00663 13 4XY 0.00010 0.00006 -0.00002 0.00002 0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 15 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00010 0.68539 0.71819 17 2S 0.00001 0.00028 -0.00034 0.03345 0.03575 18 2PX 0.00010 -0.00034 -0.00006 -0.00076 -0.00079 19 2PY 0.00003 0.00015 0.00015 0.00043 -0.00009 20 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 21 3S 0.00062 -0.00201 0.00055 -0.00442 -0.01157 22 3PX -0.00098 0.00135 -0.00114 0.00019 -0.00014 23 3PY -0.00020 -0.00049 -0.00080 -0.00018 0.00279 24 3PZ -0.00006 0.00017 0.00001 -0.00005 0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00637 -0.00632 26 4YY -0.00012 0.00007 -0.00001 -0.00644 -0.00643 27 4ZZ -0.00004 0.00001 -0.00012 -0.00680 -0.00696 28 4XY -0.00003 -0.00010 0.00002 -0.00002 0.00004 29 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 32 2S 0.00023 0.00028 0.04864 -0.00046 -0.00001 33 2PX 0.00017 0.00021 0.00103 0.00016 0.00000 34 2PY -0.00032 0.00027 0.00000 0.00000 -0.00001 35 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 36 3S -0.00177 -0.00217 -0.01356 0.00268 0.00006 37 3PX -0.00048 -0.00059 -0.00058 0.00191 0.00004 38 3PY 0.00092 -0.00075 0.00000 0.00001 -0.00029 39 3PZ 0.00022 0.00027 -0.00043 0.00030 0.00001 40 4XX 0.00011 0.00013 -0.00871 0.00026 0.00001 41 4YY 0.00024 0.00029 -0.00873 0.00005 0.00000 42 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 43 4XY -0.00015 0.00012 0.00000 0.00000 0.00007 44 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 45 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 46 4 H 1S 0.00006 0.00010 0.00008 -0.00044 0.00030 47 2S -0.00014 0.00026 0.00066 0.00118 -0.00118 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00032 49 2S 0.00028 -0.00008 0.00066 0.00112 0.00123 50 6 H 1S 0.00008 0.00010 -0.00007 -0.00024 -0.00001 51 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 52 7 O 1S 0.98773 0.09944 -0.00007 0.00004 0.00005 53 2S 0.02566 0.00267 0.00000 0.00043 -0.00010 54 2PX 0.00029 0.00002 0.00010 -0.00003 0.00003 55 2PY 0.00089 0.00007 0.00001 0.00007 0.00003 56 2PZ 0.00017 0.00003 -0.00001 0.00004 0.00001 57 3S 0.01287 0.00096 0.00124 -0.00177 -0.00052 58 3PX 0.00027 -0.00008 -0.00058 -0.00032 0.00073 59 3PY 0.00039 0.00009 -0.00046 -0.00099 0.00017 60 3PZ 0.00008 -0.00005 0.00001 -0.00034 0.00004 61 4XX -0.00814 -0.00081 -0.00023 -0.00021 0.00051 62 4YY -0.00818 -0.00085 -0.00054 0.00014 0.00014 63 4ZZ -0.00809 -0.00077 0.00010 0.00041 -0.00019 64 4XY 0.00001 -0.00001 0.00024 -0.00012 0.00028 65 4XZ 0.00000 0.00002 0.00002 -0.00006 0.00008 66 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00003 67 8 O 1S -0.09942 0.98773 -0.00007 0.00004 -0.00005 68 2S -0.00250 0.02568 0.00000 0.00043 0.00012 69 2PX -0.00004 0.00029 0.00010 -0.00003 -0.00003 70 2PY 0.00011 -0.00088 -0.00001 -0.00007 0.00003 71 2PZ -0.00001 0.00017 -0.00001 0.00004 -0.00001 72 3S -0.00163 0.01280 0.00123 -0.00179 0.00044 73 3PX -0.00013 0.00025 -0.00058 -0.00028 -0.00074 74 3PY -0.00001 -0.00040 0.00046 0.00098 0.00021 75 3PZ -0.00007 0.00007 0.00001 -0.00034 -0.00006 76 4XX 0.00083 -0.00814 -0.00023 -0.00018 -0.00052 77 4YY 0.00080 -0.00819 -0.00054 0.00014 -0.00013 78 4ZZ 0.00086 -0.00808 0.00010 0.00040 0.00020 79 4XY 0.00001 -0.00001 -0.00024 0.00010 0.00028 80 4XZ 0.00002 0.00001 0.00002 -0.00005 -0.00009 81 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 82 9 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 83 2S 0.00009 0.00011 0.00236 0.00035 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -1.10928 -1.01365 -0.76946 -0.65009 -0.61311 1 1 C 1S -0.05895 0.04453 -0.13162 -0.06777 0.09901 2 2S 0.10892 -0.08529 0.26491 0.13705 -0.20555 3 2PX -0.07571 0.07495 0.00348 0.11511 -0.00305 4 2PY 0.00963 0.04799 0.08114 0.16447 0.14862 5 2PZ -0.00605 0.00652 -0.00347 0.01954 0.00548 6 3S 0.03814 0.01287 0.17512 0.10876 -0.17899 7 3PX 0.00540 -0.03694 0.01207 0.03219 -0.02024 8 3PY -0.00233 0.02734 0.00859 0.02795 0.03951 9 3PZ 0.00109 -0.00274 0.00093 0.00666 -0.00050 10 4XX 0.01170 -0.01443 -0.00542 -0.01368 -0.00549 11 4YY -0.00128 0.00833 0.00770 0.00667 0.00350 12 4ZZ -0.00927 0.00681 -0.01406 -0.00431 0.01076 13 4XY 0.00254 -0.00747 -0.00279 -0.01217 0.00199 14 4XZ 0.00171 -0.00201 0.00111 -0.00266 -0.00223 15 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 16 2 C 1S -0.05887 -0.04447 -0.13166 -0.06793 -0.09888 17 2S 0.10877 0.08516 0.26498 0.13738 0.20528 18 2PX -0.07558 -0.07488 0.00340 0.11505 0.00265 19 2PY -0.00974 0.04788 -0.08109 -0.16416 0.14888 20 2PZ -0.00606 -0.00652 -0.00352 0.01948 -0.00550 21 3S 0.03818 -0.01288 0.17509 0.10900 0.17881 22 3PX 0.00531 0.03691 0.01210 0.03223 0.02011 23 3PY 0.00226 0.02737 -0.00850 -0.02786 0.03958 24 3PZ 0.00108 0.00275 0.00093 0.00666 0.00049 25 4XX 0.01169 0.01444 -0.00541 -0.01369 0.00552 26 4YY -0.00127 -0.00834 0.00771 0.00668 -0.00350 27 4ZZ -0.00925 -0.00680 -0.01406 -0.00434 -0.01075 28 4XY -0.00252 -0.00745 0.00278 0.01214 0.00198 29 4XZ 0.00171 0.00201 0.00111 -0.00266 0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.08250 -0.00010 0.11311 -0.12825 0.00011 32 2S 0.15885 0.00019 -0.23781 0.26937 -0.00024 33 2PX 0.08470 0.00006 0.01022 -0.08645 0.00013 34 2PY 0.00007 0.12687 0.00002 -0.00033 -0.21806 35 2PZ -0.01562 -0.00004 0.01359 0.02178 0.00010 36 3S 0.02884 0.00007 -0.16667 0.25459 -0.00020 37 3PX -0.01161 -0.00002 0.01386 -0.03063 0.00005 38 3PY 0.00000 0.00553 0.00003 -0.00011 -0.05636 39 3PZ 0.00604 0.00001 -0.00129 0.01574 0.00002 40 4XX 0.00705 -0.00002 0.00797 -0.00234 0.00002 41 4YY 0.00720 0.00002 -0.00380 -0.01343 0.00000 42 4ZZ -0.00951 -0.00002 0.00174 0.00544 0.00001 43 4XY 0.00001 0.02446 0.00000 -0.00002 -0.01824 44 4XZ -0.00281 0.00000 -0.00048 0.00377 -0.00001 45 4YZ -0.00001 -0.00514 0.00001 0.00000 0.00688 46 4 H 1S 0.01198 -0.01359 0.07131 0.04540 -0.12905 47 2S -0.00531 0.01474 0.01204 0.01172 -0.05319 48 5 H 1S 0.01197 0.01358 0.07131 0.04551 0.12894 49 2S -0.00526 -0.01474 0.01202 0.01174 0.05315 50 6 H 1S 0.02494 0.00001 -0.06702 0.11633 0.00000 51 2S -0.00167 -0.00002 -0.01243 0.03109 0.00002 52 7 O 1S -0.13027 0.15213 0.02060 0.07076 -0.02789 53 2S 0.28303 -0.33471 -0.04965 -0.16669 0.06575 54 2PX 0.02434 -0.03394 0.15630 -0.11070 -0.25305 55 2PY 0.08771 -0.06196 -0.03172 0.08969 0.05695 56 2PZ 0.01457 -0.01584 -0.00375 0.01781 0.00517 57 3S 0.28225 -0.35680 -0.05049 -0.21247 0.08249 58 3PX 0.00837 -0.02417 0.07407 -0.04212 -0.12089 59 3PY 0.05242 -0.03823 -0.01262 0.05059 0.02363 60 3PZ 0.00750 -0.00897 -0.00104 0.00864 0.00154 61 4XX 0.00331 -0.00485 0.00583 -0.00032 -0.00922 62 4YY 0.00784 0.00003 -0.00573 0.01011 0.00422 63 4ZZ -0.00904 0.00860 -0.00149 -0.00075 0.00040 64 4XY -0.00045 -0.00173 0.01558 -0.00324 -0.01034 65 4XZ 0.00036 -0.00078 0.00263 -0.00075 -0.00299 66 4YZ 0.00307 -0.00233 -0.00086 0.00282 0.00084 67 8 O 1S -0.13021 -0.15219 0.02051 0.07085 0.02773 68 2S 0.28290 0.33483 -0.04945 -0.16689 -0.06539 69 2PX 0.02425 0.03378 0.15635 -0.11018 0.25319 70 2PY -0.08770 -0.06203 0.03187 -0.08967 0.05726 71 2PZ 0.01459 0.01588 -0.00374 0.01777 -0.00513 72 3S 0.28207 0.35690 -0.05017 -0.21276 -0.08193 73 3PX 0.00837 0.02415 0.07410 -0.04190 0.12094 74 3PY -0.05238 -0.03825 0.01265 -0.05057 0.02375 75 3PZ 0.00751 0.00899 -0.00102 0.00862 -0.00151 76 4XX 0.00331 0.00485 0.00585 -0.00031 0.00922 77 4YY 0.00784 -0.00002 -0.00575 0.01011 -0.00423 78 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 79 4XY 0.00045 -0.00172 -0.01557 0.00322 -0.01033 80 4XZ 0.00036 0.00078 0.00264 -0.00074 0.00300 81 4YZ -0.00307 -0.00233 0.00086 -0.00282 0.00084 82 9 H 1S 0.02422 0.00003 -0.07771 0.11916 -0.00013 83 2S 0.00245 0.00000 -0.01670 0.03984 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -0.53937 -0.50513 -0.45206 -0.44145 -0.38871 1 1 C 1S -0.01225 0.00413 0.04027 0.00780 -0.01413 2 2S 0.02475 -0.00808 -0.08118 -0.02144 0.03038 3 2PX 0.16329 -0.04946 -0.24139 0.21608 0.00810 4 2PY -0.22253 -0.05587 0.07534 0.01886 0.31497 5 2PZ 0.00261 0.09576 -0.02979 0.06297 0.02042 6 3S 0.05671 -0.00456 -0.12743 -0.02084 0.05025 7 3PX 0.04474 -0.01739 -0.06864 0.07648 0.01190 8 3PY -0.06618 -0.01498 0.00343 0.00898 0.07167 9 3PZ -0.00054 0.04526 -0.01245 0.02775 0.01035 10 4XX -0.00070 0.00461 0.00663 -0.00164 -0.02055 11 4YY 0.00331 -0.00114 -0.00507 0.00219 0.00870 12 4ZZ -0.00007 -0.00139 0.00134 0.00254 0.00128 13 4XY 0.00465 0.00247 0.02947 -0.00816 0.01077 14 4XZ 0.00072 -0.00904 0.00318 -0.00412 -0.00239 15 4YZ 0.00019 0.00243 0.00325 0.00036 0.00127 16 2 C 1S -0.01231 0.00420 -0.04032 0.00774 -0.01421 17 2S 0.02487 -0.00824 0.08129 -0.02129 0.03055 18 2PX 0.16320 -0.04959 0.24128 0.21580 0.00868 19 2PY 0.22263 0.05569 0.07595 -0.01874 -0.31486 20 2PZ 0.00267 0.09568 0.03002 0.06296 0.02034 21 3S 0.05688 -0.00468 0.12745 -0.02065 0.05048 22 3PX 0.04469 -0.01748 0.06861 0.07647 0.01208 23 3PY 0.06616 0.01491 0.00351 -0.00906 -0.07162 24 3PZ -0.00053 0.04522 0.01255 0.02776 0.01032 25 4XX -0.00070 0.00463 -0.00664 -0.00165 -0.02055 26 4YY 0.00331 -0.00114 0.00509 0.00220 0.00868 27 4ZZ -0.00007 -0.00139 -0.00135 0.00253 0.00128 28 4XY -0.00464 -0.00248 0.02949 0.00814 -0.01072 29 4XZ 0.00072 -0.00902 -0.00319 -0.00412 -0.00239 30 4YZ -0.00019 -0.00244 0.00324 -0.00036 -0.00126 31 3 C 1S -0.01369 -0.00989 -0.00006 0.02615 0.04127 32 2S 0.02983 0.01879 0.00016 -0.05363 -0.10338 33 2PX -0.21844 0.02058 0.00014 0.31791 -0.16319 34 2PY -0.00005 -0.00004 0.21549 0.00027 0.00020 35 2PZ 0.00333 0.37803 -0.00003 0.00301 0.05737 36 3S 0.04730 0.03454 0.00012 -0.06999 -0.11123 37 3PX -0.07518 0.01861 0.00004 0.12319 -0.06832 38 3PY -0.00001 0.00000 0.09766 0.00003 0.00013 39 3PZ -0.00748 0.16050 0.00002 0.00390 0.02490 40 4XX -0.01355 -0.00286 0.00000 -0.01455 -0.01270 41 4YY -0.00146 -0.00409 0.00001 0.03468 0.01134 42 4ZZ 0.01123 0.00716 -0.00002 -0.02050 0.00411 43 4XY 0.00000 0.00001 0.00968 -0.00001 0.00000 44 4XZ 0.00618 -0.00365 0.00001 -0.00756 0.00343 45 4YZ 0.00000 -0.00002 -0.00376 0.00000 -0.00001 46 4 H 1S 0.14353 -0.00176 -0.19405 0.08194 -0.13073 47 2S 0.08825 -0.00014 -0.15451 0.06777 -0.13755 48 5 H 1S 0.14362 -0.00191 0.19427 0.08184 -0.13039 49 2S 0.08831 -0.00022 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0.00001 2.07554 53 2S -0.00033 -0.04170 0.50670 54 2PX -0.00117 0.00000 0.00000 0.53912 55 2PY -0.00103 0.00000 0.00000 0.00000 0.66467 56 2PZ -0.00633 0.00000 0.00000 0.00000 0.00000 57 3S -0.00157 -0.04053 0.44885 0.00000 0.00000 58 3PX -0.00405 0.00000 0.00000 0.13999 0.00000 59 3PY -0.00346 0.00000 0.00000 0.00000 0.21209 60 3PZ -0.02716 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00008 -0.00060 0.00164 0.00000 0.00000 62 4YY -0.00024 -0.00043 -0.00421 0.00000 0.00000 63 4ZZ 0.00007 -0.00038 -0.00580 0.00000 0.00000 64 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00018 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2S -0.00033 0.00000 0.00000 0.00000 -0.00001 69 2PX -0.00116 0.00000 0.00000 0.00000 0.00000 70 2PY -0.00103 0.00000 -0.00001 0.00000 -0.00009 71 2PZ -0.00633 0.00000 0.00000 0.00000 0.00000 72 3S -0.00153 -0.00001 0.00034 0.00000 -0.00118 73 3PX -0.00403 0.00000 0.00000 -0.00002 0.00000 74 3PY -0.00344 0.00003 -0.00064 0.00000 -0.00630 75 3PZ -0.02717 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00008 0.00000 0.00000 0.00000 0.00000 77 4YY -0.00024 0.00000 0.00000 0.00000 0.00001 78 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 79 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00018 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.01208 0.00000 -0.00005 -0.00011 -0.00004 83 2S -0.04317 0.00007 -0.00105 -0.00199 -0.00111 56 57 58 59 60 56 2PZ 0.82413 57 3S 0.00000 0.73083 58 3PX 0.00000 0.00000 0.14722 59 3PY 0.00000 0.00000 0.00000 0.27085 60 3PZ 0.29539 0.00000 0.00000 0.00000 0.42630 61 4XX 0.00000 0.00144 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00791 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 68 2S 0.00000 0.00034 0.00000 -0.00064 0.00000 69 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 70 2PY 0.00000 -0.00119 0.00000 -0.00630 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00041 72 3S 0.00000 0.00593 0.00000 -0.00577 0.00000 73 3PX 0.00000 0.00000 0.00016 0.00000 0.00000 74 3PY 0.00000 -0.00579 0.00000 -0.02567 0.00000 75 3PZ 0.00041 0.00000 0.00000 0.00000 0.00396 76 4XX 0.00000 -0.00001 0.00000 -0.00014 0.00000 77 4YY 0.00000 -0.00030 0.00000 0.00003 0.00000 78 4ZZ 0.00000 0.00002 0.00000 0.00004 0.00000 79 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 82 9 H 1S -0.00006 -0.00200 -0.00198 -0.00049 -0.00158 83 2S -0.00176 -0.00488 -0.00508 -0.00318 -0.00752 61 62 63 64 65 61 4XX 0.00097 62 4YY -0.00013 0.00295 63 4ZZ 0.00003 -0.00010 0.00069 64 4XY 0.00000 0.00000 0.00000 0.00164 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00001 -0.00030 0.00002 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 74 3PY -0.00014 0.00003 0.00004 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00009 0.00000 0.00000 0.00003 0.00003 83 2S 0.00057 -0.00024 0.00003 -0.00002 0.00011 66 67 68 69 70 66 4YZ 0.00148 67 8 O 1S 0.00000 2.07553 68 2S 0.00000 -0.04170 0.50670 69 2PX 0.00000 0.00000 0.00000 0.53914 70 2PY 0.00000 0.00000 0.00000 0.00000 0.66461 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04052 0.44881 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.14004 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.21204 75 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00060 0.00164 0.00000 0.00000 77 4YY 0.00000 -0.00043 -0.00421 0.00000 0.00000 78 4ZZ 0.00000 -0.00038 -0.00580 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 -0.00005 -0.00011 -0.00004 83 2S -0.00002 0.00007 -0.00106 -0.00200 -0.00111 71 72 73 74 75 71 2PZ 0.82418 72 3S 0.00000 0.73068 73 3PX 0.00000 0.00000 0.14733 74 3PY 0.00000 0.00000 0.00000 0.27074 75 3PZ 0.29540 0.00000 0.00000 0.00000 0.42628 76 4XX 0.00000 0.00145 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00791 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00006 -0.00200 -0.00198 -0.00049 -0.00159 83 2S -0.00177 -0.00490 -0.00508 -0.00319 -0.00753 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00069 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00009 0.00000 0.00000 0.00003 0.00003 83 2S 0.00058 -0.00024 0.00003 -0.00002 0.00011 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22295 83 2S -0.00002 0.11011 0.15032 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70769 3 2PX 0.62574 4 2PY 0.77077 5 2PZ 0.64289 6 3S 0.44901 7 3PX 0.11659 8 3PY 0.16232 9 3PZ 0.43834 10 4XX 0.01378 11 4YY 0.00872 12 4ZZ -0.02628 13 4XY 0.02047 14 4XZ 0.00898 15 4YZ 0.00899 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62531 19 2PY 0.77078 20 2PZ 0.64315 21 3S 0.44921 22 3PX 0.11662 23 3PY 0.16228 24 3PZ 0.43861 25 4XX 0.01375 26 4YY 0.00875 27 4ZZ -0.02627 28 4XY 0.02044 29 4XZ 0.00896 30 4YZ 0.00897 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67250 34 2PY 0.53045 35 2PZ 0.78008 36 3S 0.45827 37 3PX 0.18289 38 3PY 0.09875 39 3PZ 0.29808 40 4XX 0.00608 41 4YY 0.00368 42 4ZZ 0.00869 43 4XY 0.02468 44 4XZ 0.02010 45 4YZ 0.01137 46 4 H 1S 0.52714 47 2S 0.30801 48 5 H 1S 0.52713 49 2S 0.30800 50 6 H 1S 0.53982 51 2S 0.32552 52 7 O 1S 1.99238 53 2S 0.90236 54 2PX 0.81762 55 2PY 0.96232 56 2PZ 1.13058 57 3S 1.00052 58 3PX 0.40382 59 3PY 0.56011 60 3PZ 0.68733 61 4XX 0.01029 62 4YY -0.00009 63 4ZZ -0.01418 64 4XY 0.01076 65 4XZ 0.00485 66 4YZ 0.00407 67 8 O 1S 1.99238 68 2S 0.90235 69 2PX 0.81761 70 2PY 0.96228 71 2PZ 1.13064 72 3S 1.00046 73 3PX 0.40398 74 3PY 0.55998 75 3PZ 0.68735 76 4XX 0.01031 77 4YY -0.00008 78 4ZZ -0.01418 79 4XY 0.01075 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53976 83 2S 0.30148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824317 0.629394 -0.060698 0.372552 -0.041783 0.007491 2 C 0.629394 4.824825 -0.060691 -0.041820 0.372551 0.007466 3 C -0.060698 -0.060691 4.655130 0.006381 0.006376 0.352132 4 H 0.372552 -0.041820 0.006381 0.529522 0.000924 -0.000052 5 H -0.041783 0.372551 0.006376 0.000924 0.529441 -0.000051 6 H 0.007491 0.007466 0.352132 -0.000052 -0.000051 0.673573 7 O 0.249888 -0.046096 0.264248 -0.034828 0.002673 -0.054117 8 O -0.046067 0.249711 0.264550 0.002675 -0.034805 -0.054025 9 H 0.004568 0.004583 0.370638 -0.000197 -0.000197 -0.067081 7 8 9 1 C 0.249888 -0.046067 0.004568 2 C -0.046096 0.249711 0.004583 3 C 0.264248 0.264550 0.370638 4 H -0.034828 0.002675 -0.000197 5 H 0.002673 -0.034805 -0.000197 6 H -0.054117 -0.054025 -0.067081 7 O 8.165880 -0.042661 -0.032245 8 O -0.042661 8.165664 -0.032307 9 H -0.032245 -0.032307 0.593489 Mulliken charges: 1 1 C 0.060339 2 C 0.060077 3 C 0.201933 4 H 0.164842 5 H 0.164871 6 H 0.134666 7 O -0.472742 8 O -0.472736 9 H 0.158751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225181 2 C 0.224948 3 C 0.495350 7 O -0.472742 8 O -0.472736 APT charges: 1 1 C 0.238053 2 C 0.237137 3 C 0.769963 4 H 0.082390 5 H 0.082518 6 H -0.097122 7 O -0.633395 8 O -0.633326 9 H -0.046218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320443 2 C 0.319655 3 C 0.626622 7 O -0.633395 8 O -0.633326 Electronic spatial extent (au): = 296.4560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5941 Y= -0.0002 Z= 0.3869 Tot= 0.7090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0473 YY= -30.8563 ZZ= -29.5569 XY= 0.0032 XZ= 0.0999 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7728 YY= -3.0361 ZZ= -1.7367 XY= 0.0032 XZ= 0.0999 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1005 YYY= 0.0078 ZZZ= -0.8324 XYY= 6.3063 XXY= -0.0044 XXZ= -0.3946 XZZ= -3.2729 YZZ= -0.0028 YYZ= 0.3635 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6737 YYYY= -155.0591 ZZZZ= -35.1659 XXXY= -0.0034 XXXZ= 3.0337 YYYX= 0.0112 YYYZ= 0.0008 ZZZX= -0.1109 ZZZY= -0.0013 XXYY= -46.7683 XXZZ= -36.6566 YYZZ= -32.2974 XXYZ= 0.0010 YYXZ= 0.0878 ZZXY= -0.0007 N-N= 1.776563949840D+02 E-N=-9.803182117255D+02 KE= 2.647878935758D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176784 29.026990 2 O -19.176766 29.027048 3 O -10.292844 15.888549 4 O -10.235169 15.873863 5 O -10.234267 15.887489 6 O -1.109279 2.289722 7 O -1.013646 2.786201 8 O -0.769463 1.767241 9 O -0.650089 1.926203 10 O -0.613106 1.765183 11 O -0.539368 1.341874 12 O -0.505130 1.277367 13 O -0.452058 1.630954 14 O -0.441451 1.750151 15 O -0.388709 2.034468 16 O -0.367118 2.412204 17 O -0.352473 1.370608 18 O -0.337735 2.361969 19 O -0.195913 1.975865 20 V 0.037968 1.654394 21 V 0.115579 1.811630 22 V 0.119250 1.062819 23 V 0.130585 1.303043 24 V 0.141137 1.852327 25 V 0.166508 1.456524 26 V 0.166762 1.209426 27 V 0.194626 2.514113 28 V 0.324185 1.770444 29 V 0.391446 2.409544 30 V 0.482889 1.804054 31 V 0.518146 2.098555 32 V 0.533178 2.401595 33 V 0.545180 2.660777 34 V 0.580486 1.855713 35 V 0.604327 2.568333 36 V 0.622945 2.167837 37 V 0.668605 2.012073 38 V 0.729490 2.129817 39 V 0.809675 2.682859 40 V 0.827837 2.796793 41 V 0.832421 2.633405 42 V 0.868440 2.432761 43 V 0.898940 2.691887 44 V 0.960092 3.302089 45 V 1.007002 2.498815 46 V 1.034329 2.497970 47 V 1.057497 3.080036 48 V 1.059663 2.786631 49 V 1.153515 2.737461 50 V 1.213438 2.663013 51 V 1.287228 3.091204 52 V 1.393940 2.491832 53 V 1.441394 2.704850 54 V 1.454166 2.736600 55 V 1.518169 2.852395 56 V 1.571275 2.711994 57 V 1.685456 2.816084 58 V 1.716314 2.746984 59 V 1.861305 3.319610 60 V 1.911191 3.619552 61 V 1.937074 3.620491 62 V 1.979241 3.838920 63 V 1.993080 3.554059 64 V 2.063826 3.604912 65 V 2.142509 3.557374 66 V 2.187342 3.888942 67 V 2.242549 3.531693 68 V 2.267302 3.590834 69 V 2.377888 3.636962 70 V 2.420512 3.728368 71 V 2.522732 3.775942 72 V 2.551318 4.350682 73 V 2.689449 4.423238 74 V 2.715744 4.284214 75 V 2.728514 4.876393 76 V 2.868544 4.608825 77 V 2.904481 4.699885 78 V 3.102637 4.777208 79 V 3.911345 10.626432 80 V 4.029163 11.035165 81 V 4.145942 10.298891 82 V 4.293928 10.139202 83 V 4.337319 10.004233 Total kinetic energy from orbitals= 2.647878935758D+02 Exact polarizability: 40.135 0.005 37.498 -0.077 -0.001 22.088 Approx polarizability: 51.841 0.008 68.286 0.486 0.000 30.551 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 --- -0.0009 -0.0007 -0.0003 5.7683 6.8910 8.9746 Low frequencies --- 152.0822 509.7419 715.4343 Diagonal vibrational polarizability: 4.9506717 3.8905454 16.6609079 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 -- 152.0819 509.7418 715.4343 Red. masses -- 2.6203 4.5511 1.4443 Frc consts -- 0.0357 0.6967 0.4356 IR Inten -- 11.2947 0.1334 44.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 2 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 3 6 0.06 0.00 0.18 0.00 -0.07 0.00 -0.04 0.00 -0.01 4 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 0.01 -0.05 -0.69 5 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 0.02 0.05 -0.70 6 1 0.55 0.00 0.37 0.00 -0.13 0.00 -0.06 0.00 -0.01 7 8 -0.01 0.02 -0.18 -0.01 0.03 -0.18 0.00 0.09 -0.02 8 8 -0.01 -0.02 -0.18 0.01 0.03 0.18 0.00 -0.09 -0.02 9 1 -0.25 0.00 0.54 0.00 0.03 0.00 -0.04 0.00 -0.01 4 5 6 A A A Frequencies -- 724.6373 780.2300 885.4206 Red. masses -- 3.6423 1.2719 8.1939 Frc consts -- 1.1268 0.4562 3.7848 IR Inten -- 13.0546 0.1991 15.7180 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 2 6 0.11 -0.01 -0.07 0.00 0.01 0.11 0.19 0.33 0.00 3 6 -0.13 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 4 1 -0.13 -0.22 0.52 -0.06 -0.01 0.70 -0.21 0.34 -0.16 5 1 -0.13 0.22 0.53 0.06 -0.01 -0.69 0.21 0.33 0.16 6 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 7 8 -0.01 0.26 0.00 -0.01 0.00 -0.01 -0.28 -0.17 0.00 8 8 -0.01 -0.26 0.00 0.01 0.00 0.01 0.28 -0.17 0.00 9 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 7 8 9 A A A Frequencies -- 943.7118 1008.8449 1023.6507 Red. masses -- 3.4721 4.6237 5.4015 Frc consts -- 1.8219 2.7726 3.3348 IR Inten -- 90.9390 15.9320 15.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.31 -0.03 -0.01 -0.23 0.00 -0.02 2 6 -0.05 0.03 -0.02 -0.33 -0.03 0.00 -0.21 0.00 -0.02 3 6 0.00 0.34 0.00 0.01 -0.14 0.00 0.45 0.01 -0.12 4 1 0.32 0.32 0.10 0.48 0.16 -0.01 -0.34 -0.09 0.01 5 1 -0.32 0.32 -0.10 -0.51 0.16 0.01 -0.30 0.08 0.01 6 1 0.00 0.18 0.00 0.01 0.38 0.00 0.49 -0.01 -0.08 7 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 -0.01 0.16 0.07 8 8 -0.01 -0.19 0.04 0.19 0.04 0.00 -0.02 -0.17 0.07 9 1 0.00 0.58 0.00 0.01 0.11 0.00 0.39 0.00 -0.05 10 11 12 A A A Frequencies -- 1121.0030 1166.9531 1205.4662 Red. masses -- 1.7693 1.5618 2.3215 Frc consts -- 1.3100 1.2531 1.9876 IR Inten -- 34.1619 14.4717 171.0938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.01 0.02 -0.03 0.01 0.11 0.02 0.01 2 6 -0.11 -0.06 -0.01 0.02 0.03 0.01 0.11 -0.02 0.01 3 6 -0.04 0.00 0.09 0.09 0.00 0.16 0.12 0.00 -0.03 4 1 0.31 0.54 0.03 -0.13 -0.20 -0.03 0.50 0.44 0.04 5 1 0.31 -0.54 0.03 -0.14 0.20 -0.03 0.50 -0.43 0.04 6 1 -0.32 0.00 -0.01 -0.58 0.00 -0.09 0.05 0.01 -0.05 7 8 0.08 0.04 -0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 8 8 0.08 -0.04 -0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 9 1 0.19 0.00 -0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 13 14 15 A A A Frequencies -- 1220.3344 1315.5105 1466.6688 Red. masses -- 1.0786 1.2803 1.3630 Frc consts -- 0.9464 1.3055 1.7275 IR Inten -- 0.7451 2.4619 8.3213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 2 6 0.03 0.00 0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.06 0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 5 1 -0.06 0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 6 1 0.00 0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 7 8 -0.01 -0.02 -0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 8 8 0.01 -0.01 0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 9 1 0.00 -0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 16 17 18 A A A Frequencies -- 1567.5353 1702.6031 2974.1643 Red. masses -- 1.1055 5.8158 1.0725 Frc consts -- 1.6005 9.9331 5.5895 IR Inten -- 7.2837 29.6707 125.7508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 3 6 -0.09 0.00 0.02 0.03 0.00 0.01 0.04 0.00 -0.07 4 1 0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 6 1 0.65 0.00 0.27 0.04 0.00 0.00 -0.33 0.00 0.92 7 8 -0.01 0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 8 8 -0.01 -0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 9 1 0.45 0.00 -0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 19 20 21 A A A Frequencies -- 3115.4503 3300.8237 3326.1864 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2769 6.9877 7.2549 IR Inten -- 50.3723 1.4520 1.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 3 6 0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.52 -0.48 0.03 0.51 -0.48 0.03 5 1 -0.01 0.00 0.00 -0.51 -0.47 -0.03 0.52 0.49 0.03 6 1 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - 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 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.61347 210.84227 397.29925 X -0.00150 0.99999 -0.00424 Y 1.00000 0.00150 -0.00001 Z 0.00000 0.00424 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42960 0.41080 0.21801 Rotational constants (GHZ): 8.95149 8.55967 4.54252 Zero-point vibrational energy 180794.3 (Joules/Mol) 43.21088 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.81 733.40 1029.35 1042.59 1122.58 (Kelvin) 1273.92 1357.79 1451.50 1472.80 1612.87 1678.98 1734.39 1755.79 1892.72 2110.21 2255.33 2449.66 4279.15 4482.43 4749.14 4785.63 Zero-point correction= 0.068861 (Hartree/Particle) Thermal correction to Energy= 0.073112 Thermal correction to Enthalpy= 0.074056 Thermal correction to Gibbs Free Energy= 0.041830 Sum of electronic and zero-point Energies= -267.041618 Sum of electronic and thermal Energies= -267.037367 Sum of electronic and thermal Enthalpies= -267.036423 Sum of electronic and thermal Free Energies= -267.068649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.244 67.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 44.101 8.282 4.747 Vibration 1 0.619 1.900 2.646 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.574776D-19 -19.240502 -44.302892 Total V=0 0.271180D+13 12.433258 28.628634 Vib (Bot) 0.514292D-31 -31.288791 -72.045103 Vib (Bot) 1 0.133248D+01 0.124661 0.287043 Vib (Bot) 2 0.319626D+00 -0.495358 -1.140603 Vib (V=0) 0.242644D+01 0.384969 0.886423 Vib (V=0) 1 0.192320D+01 0.284025 0.653992 Vib (V=0) 2 0.109343D+01 0.038792 0.089321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465204D+05 4.667644 10.747647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120152 0.000129277 0.000021025 2 6 0.000135656 -0.000080684 -0.000021332 3 6 -0.000091088 -0.000138492 0.000001268 4 1 0.000013193 -0.000024442 -0.000003479 5 1 -0.000011095 -0.000002314 0.000003929 6 1 -0.000007295 0.000092428 0.000001519 7 8 0.000156510 0.000032306 0.000019563 8 8 -0.000082679 0.000005628 -0.000056784 9 1 0.000006949 -0.000013706 0.000034292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156510 RMS 0.000069759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108518 RMS 0.000038155 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 --- 0.00278 0.01130 0.02189 0.03491 0.08374 Eigenvalues --- 0.09252 0.10351 0.10675 0.11506 0.12081 Eigenvalues --- 0.20757 0.26499 0.26665 0.29225 0.32174 Eigenvalues --- 0.34982 0.37902 0.38482 0.38964 0.42463 Eigenvalues --- 0.58830 Angle between quadratic step and forces= 54.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042026 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51360 -0.00005 0.00000 -0.00005 -0.00005 2.51355 R2 2.03792 -0.00001 0.00000 -0.00004 -0.00004 2.03787 R3 2.62511 0.00008 0.00000 0.00049 0.00049 2.62560 R4 2.03784 0.00000 0.00000 0.00003 0.00003 2.03787 R5 2.62607 -0.00009 0.00000 -0.00047 -0.00047 2.62560 R6 2.08609 0.00001 0.00000 0.00006 0.00006 2.08616 R7 2.69918 -0.00011 0.00000 -0.00069 -0.00069 2.69849 R8 2.69826 -0.00003 0.00000 0.00024 0.00024 2.69849 R9 2.06614 0.00003 0.00000 0.00006 0.00006 2.06620 A1 2.31300 0.00005 0.00000 0.00058 0.00058 2.31358 A2 1.92847 -0.00005 0.00000 -0.00041 -0.00041 1.92806 A3 2.04081 0.00000 0.00000 -0.00019 -0.00019 2.04062 A4 2.31392 -0.00002 0.00000 -0.00034 -0.00034 2.31358 A5 1.92781 0.00003 0.00000 0.00025 0.00025 1.92806 A6 2.04053 0.00000 0.00000 0.00009 0.00009 2.04062 A7 1.90965 0.00005 0.00000 0.00053 0.00053 1.91019 A8 1.91111 -0.00009 0.00000 -0.00092 -0.00092 1.91019 A9 1.93545 0.00004 0.00000 0.00038 0.00038 1.93583 A10 1.87477 0.00000 0.00000 -0.00006 -0.00006 1.87472 A11 1.91586 0.00000 0.00000 0.00008 0.00008 1.91594 A12 1.91598 0.00000 0.00000 -0.00003 -0.00003 1.91594 A13 1.81615 0.00001 0.00000 0.00005 0.00005 1.81621 A14 1.81633 0.00002 0.00000 -0.00012 -0.00012 1.81621 D1 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D2 3.09298 0.00000 0.00000 -0.00017 -0.00017 3.09281 D3 -3.09318 0.00000 0.00000 0.00037 0.00037 -3.09281 D4 -0.00032 -0.00001 0.00000 0.00032 0.00032 0.00000 D5 -0.19764 0.00001 0.00000 -0.00074 -0.00074 -0.19838 D6 2.98387 0.00000 0.00000 -0.00036 -0.00036 2.98351 D7 0.19821 0.00000 0.00000 0.00017 0.00017 0.19838 D8 -2.98362 -0.00001 0.00000 0.00011 0.00011 -2.98351 D9 -1.75674 0.00007 0.00000 0.00167 0.00167 -1.75507 D10 0.31639 -0.00001 0.00000 0.00084 0.00084 0.31723 D11 2.39881 -0.00001 0.00000 0.00081 0.00081 2.39962 D12 1.75562 0.00001 0.00000 -0.00055 -0.00055 1.75507 D13 -0.31658 0.00000 0.00000 -0.00065 -0.00065 -0.31723 D14 -2.39893 0.00001 0.00000 -0.00069 -0.00069 -2.39962 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-2.042668D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3891 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3897 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4283 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.525 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 110.4934 -DE/DX = -0.0001 ! ! A3 A(4,1,7) 116.9298 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4557 -DE/DX = 0.0 ! ! A6 A(5,2,8) 116.9139 -DE/DX = 0.0 ! ! A7 A(6,3,7) 109.415 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.4984 -DE/DX = -0.0001 ! ! A9 A(6,3,9) 110.8932 -DE/DX = 0.0 ! ! A10 A(7,3,8) 107.4166 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7708 -DE/DX = 0.0 ! ! A12 A(8,3,9) 109.7773 -DE/DX = 0.0 ! ! A13 A(1,7,3) 104.0579 -DE/DX = 0.0 ! ! A14 A(2,8,3) 104.0679 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0064 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 177.2145 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) -177.2264 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0182 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) -11.324 -DE/DX = 0.0 ! ! D6 D(4,1,7,3) 170.9632 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 11.3567 -DE/DX = 0.0 ! ! D8 D(5,2,8,3) -170.9486 -DE/DX = 0.0 ! ! D9 D(6,3,7,1) -100.6538 -DE/DX = 0.0001 ! ! D10 D(8,3,7,1) 18.1279 -DE/DX = 0.0 ! ! D11 D(9,3,7,1) 137.4419 -DE/DX = 0.0 ! ! D12 D(6,3,8,2) 100.5894 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) -18.1386 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) -137.4485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|6-31G(d)|C3H4O2|HZ4315|20-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,2.3104450947,1.8199279564,0.0180 525159|C,2.8695516106,2.9817849422,0.3447908887|C,4.5039769975,1.60245 14707,-0.2557328178|H,1.2829966037,1.5012783096,-0.0581004145|H,2.4558 170278,3.9368416932,0.6269108014|H,4.80134689,1.7543680942,-1.30792954 41|O,3.2861116693,0.8575846907,-0.2093361356|O,4.2544959893,2.86803467 05,0.3565010612|H,5.2836170371,1.0713565927,0.2970130048||Version=EM64 W-G09RevD.01|State=1-A|HF=-267.1104789|RMSD=1.152e-009|RMSF=6.976e-005 |ZeroPoint=0.0688609|Thermal=0.0731121|Dipole=-0.2209495,0.1353284,-0. 1033493|DipoleDeriv=0.2598812,-0.3401904,-0.0861487,-0.294134,0.544179 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 14:28:00 2018.