Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5680. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Min_GS_Dioxane_6 31G_withMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.98145 0.66537 0.03134 C 0.98181 -0.66474 0.03138 H 1.7738 1.39581 0.07127 H 1.77499 -1.39429 0.07142 O -0.31418 1.15087 -0.09733 O -0.31328 -1.15108 -0.0975 C -1.13722 -0.00045 0.09302 H -1.94825 0.00016 -0.64037 H -1.53706 -0.00109 1.12192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 estimate D2E/DX2 ! ! R2 R(1,3) 1.0784 estimate D2E/DX2 ! ! R3 R(1,5) 1.3896 estimate D2E/DX2 ! ! R4 R(2,4) 1.0784 estimate D2E/DX2 ! ! R5 R(2,6) 1.3894 estimate D2E/DX2 ! ! R6 R(5,7) 1.428 estimate D2E/DX2 ! ! R7 R(6,7) 1.428 estimate D2E/DX2 ! ! R8 R(7,8) 1.0934 estimate D2E/DX2 ! ! R9 R(7,9) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,3) 132.6201 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.4654 estimate D2E/DX2 ! ! A3 A(3,1,5) 116.8621 estimate D2E/DX2 ! ! A4 A(1,2,4) 132.5867 estimate D2E/DX2 ! ! A5 A(1,2,6) 110.4736 estimate D2E/DX2 ! ! A6 A(4,2,6) 116.887 estimate D2E/DX2 ! ! A7 A(1,5,7) 104.0846 estimate D2E/DX2 ! ! A8 A(2,6,7) 104.0882 estimate D2E/DX2 ! ! A9 A(5,7,6) 107.4167 estimate D2E/DX2 ! ! A10 A(5,7,8) 109.7329 estimate D2E/DX2 ! ! A11 A(5,7,9) 109.4802 estimate D2E/DX2 ! ! A12 A(6,7,8) 109.8122 estimate D2E/DX2 ! ! A13 A(6,7,9) 109.4446 estimate D2E/DX2 ! ! A14 A(8,7,9) 110.8851 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0035 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -177.2033 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 177.2183 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0115 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 11.2726 estimate D2E/DX2 ! ! D6 D(3,1,5,7) -171.0244 estimate D2E/DX2 ! ! D7 D(1,2,6,7) -11.2909 estimate D2E/DX2 ! ! D8 D(4,2,6,7) 171.0146 estimate D2E/DX2 ! ! D9 D(1,5,7,6) -18.0346 estimate D2E/DX2 ! ! D10 D(1,5,7,8) -137.3693 estimate D2E/DX2 ! ! D11 D(1,5,7,9) 100.7188 estimate D2E/DX2 ! ! D12 D(2,6,7,5) 18.0418 estimate D2E/DX2 ! ! D13 D(2,6,7,8) 137.3258 estimate D2E/DX2 ! ! D14 D(2,6,7,9) -100.7345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981452 0.665373 0.031337 2 6 0 0.981815 -0.664743 0.031376 3 1 0 1.773797 1.395812 0.071273 4 1 0 1.774987 -1.394291 0.071424 5 8 0 -0.314185 1.150872 -0.097331 6 8 0 -0.313285 -1.151076 -0.097500 7 6 0 -1.137219 -0.000455 0.093019 8 1 0 -1.948251 0.000161 -0.640366 9 1 0 -1.537064 -0.001093 1.121924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330116 0.000000 3 H 1.078400 2.207876 0.000000 4 H 2.207605 1.078410 2.790104 0.000000 5 O 1.389582 2.234421 2.109049 3.297116 0.000000 6 O 2.234375 1.389393 3.297125 2.109163 2.301948 7 C 2.221688 2.221571 3.228629 3.228651 1.427995 8 H 3.078450 3.078737 4.038306 4.039016 2.071038 9 H 2.824266 2.823912 3.743930 3.743559 2.075823 6 7 8 9 6 O 0.000000 7 C 1.427968 0.000000 8 H 2.071995 1.093448 0.000000 9 H 2.075354 1.103867 1.809626 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 0.981452 0.665373 0.031337 2 6 0 0.981815 -0.664743 0.031376 3 1 0 1.773797 1.395812 0.071273 4 1 0 1.774987 -1.394291 0.071424 5 8 0 -0.314185 1.150872 -0.097331 6 8 0 -0.313285 -1.151076 -0.097500 7 6 0 -1.137219 -0.000455 0.093019 8 1 0 -1.948251 0.000161 -0.640366 9 1 0 -1.537064 -0.001093 1.121924 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9503329 8.5609348 4.5421505 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854675441606 1.257372000990 0.059219087306 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 1.854675441606 1.257372000990 0.059219087306 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 1.854675441606 1.257372000990 0.059219087306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854675441606 1.257372000990 0.059219087306 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.855360534456 -1.256182245886 0.059292068529 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 1.855360534456 -1.256182245886 0.059292068529 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 1.855360534456 -1.256182245886 0.059292068529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.855360534456 -1.256182245886 0.059292068529 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.351990423426 2.637702172954 0.134686793306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.351990423426 2.637702172954 0.134686793306 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.354239463232 -2.634828946514 0.134972671076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.354239463232 -2.634828946514 0.134972671076 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.593722783664 2.174832364893 -0.183928704986 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 O5 Shell 14 SP 3 bf 36 - 39 -0.593722783664 2.174832364893 -0.183928704986 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 O5 Shell 15 SP 1 bf 40 - 43 -0.593722783664 2.174832364893 -0.183928704986 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.593722783664 2.174832364893 -0.183928704986 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.592022819578 -2.175218870565 -0.184249221436 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 O6 Shell 18 SP 3 bf 51 - 54 -0.592022819578 -2.175218870565 -0.184249221436 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 O6 Shell 19 SP 1 bf 55 - 58 -0.592022819578 -2.175218870565 -0.184249221436 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.592022819578 -2.175218870565 -0.184249221436 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.149031535659 -0.000859763453 0.175780702203 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 C7 Shell 22 SP 3 bf 66 - 69 -2.149031535659 -0.000859763453 0.175780702203 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 C7 Shell 23 SP 1 bf 70 - 73 -2.149031535659 -0.000859763453 0.175780702203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.149031535659 -0.000859763453 0.175780702203 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.681661601415 0.000303840574 -1.210117004832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.681661601415 0.000303840574 -1.210117004832 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.904630101719 -0.002064971545 2.120129803597 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 -2.904630101719 -0.002064971545 2.120129803597 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 177.6555102668 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 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110478815 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17673 -10.29281 -10.23520 -10.23430 Alpha occ. eigenvalues -- -1.10927 -1.01362 -0.76950 -0.65004 -0.61317 Alpha occ. eigenvalues -- -0.53938 -0.50510 -0.45204 -0.44144 -0.38878 Alpha occ. eigenvalues -- -0.36701 -0.35247 -0.33777 -0.19589 Alpha virt. eigenvalues -- 0.03798 0.11558 0.11924 0.13048 0.14122 Alpha virt. eigenvalues -- 0.16646 0.16680 0.19469 0.32423 0.39146 Alpha virt. eigenvalues -- 0.48282 0.51814 0.53312 0.54518 0.58055 Alpha virt. eigenvalues -- 0.60425 0.62292 0.66866 0.72964 0.80969 Alpha virt. eigenvalues -- 0.82791 0.83229 0.86837 0.89896 0.96025 Alpha virt. eigenvalues -- 1.00688 1.03437 1.05758 1.05934 1.15341 Alpha virt. eigenvalues -- 1.21340 1.28770 1.39406 1.44134 1.45376 Alpha virt. eigenvalues -- 1.51828 1.57144 1.68530 1.71630 1.86142 Alpha virt. eigenvalues -- 1.91144 1.93687 1.97944 1.99302 2.06358 Alpha virt. eigenvalues -- 2.14283 2.18723 2.24253 2.26705 2.37776 Alpha virt. eigenvalues -- 2.42061 2.52288 2.55114 2.68937 2.71618 Alpha virt. eigenvalues -- 2.72869 2.86843 2.90435 3.10256 3.91163 Alpha virt. eigenvalues -- 4.02877 4.14590 4.29394 4.33738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17673 -10.29281 -10.23520 -10.23430 1 1 C 1S -0.00001 0.00000 -0.00010 0.69410 0.70977 2 2S 0.00003 0.00028 -0.00034 0.03388 0.03534 3 2PX 0.00008 -0.00035 -0.00006 -0.00077 -0.00078 4 2PY 0.00004 0.00015 0.00015 0.00042 -0.00010 5 2PZ 0.00000 -0.00004 0.00000 -0.00003 -0.00006 6 3S 0.00051 -0.00204 0.00055 -0.00456 -0.01152 7 3PX -0.00091 0.00140 -0.00113 0.00019 -0.00014 8 3PY -0.00023 -0.00048 -0.00080 -0.00015 0.00280 9 3PZ -0.00005 0.00017 0.00001 -0.00005 0.00001 10 4XX -0.00005 0.00012 0.00018 -0.00645 -0.00624 11 4YY -0.00012 0.00008 -0.00001 -0.00652 -0.00635 12 4ZZ -0.00004 0.00001 -0.00012 -0.00689 -0.00687 13 4XY -0.00004 -0.00010 0.00002 -0.00002 0.00004 14 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 15 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00010 0.70944 -0.69444 17 2S 0.00028 0.00005 -0.00034 0.03464 -0.03459 18 2PX -0.00035 0.00005 -0.00006 -0.00078 0.00076 19 2PY -0.00015 -0.00005 -0.00015 -0.00042 -0.00011 20 2PZ -0.00004 0.00000 0.00000 -0.00003 0.00006 21 3S -0.00208 0.00032 0.00055 -0.00481 0.01142 22 3PX 0.00148 -0.00077 -0.00114 0.00018 0.00014 23 3PY 0.00045 0.00027 0.00080 0.00008 0.00280 24 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 25 4XX 0.00012 -0.00004 0.00018 -0.00658 0.00610 26 4YY 0.00009 -0.00011 -0.00001 -0.00666 0.00621 27 4ZZ 0.00002 -0.00003 -0.00012 -0.00703 0.00672 28 4XY 0.00010 0.00005 -0.00002 0.00002 0.00004 29 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 30 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 31 3 H 1S 0.00009 0.00008 0.00008 -0.00043 -0.00032 32 2S 0.00028 -0.00010 0.00066 0.00113 0.00122 33 4 H 1S 0.00007 0.00009 0.00008 -0.00044 0.00031 34 2S -0.00012 0.00027 0.00066 0.00116 -0.00119 35 5 O 1S -0.04672 0.99163 -0.00007 0.00004 -0.00005 36 2S 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1S -0.00004 0.00010 -0.00929 -0.00003 -0.00083 66 2S 0.00000 0.00090 -0.33957 0.00016 -0.05649 67 2PX 0.00007 0.00003 -0.07120 0.00010 -0.06732 68 2PY -0.05808 0.04922 0.00008 0.03528 0.00031 69 2PZ -0.00006 0.00007 0.00969 0.00002 -0.01493 70 3S 0.00124 -0.00350 0.50144 0.00072 -0.05883 71 3PX -0.00004 -0.00057 0.45815 -0.00040 -0.07898 72 3PY -0.01835 0.07246 0.00006 0.05287 0.00056 73 3PZ -0.00013 0.00023 0.22420 -0.00091 0.25903 74 4XX 0.00009 -0.00031 0.24061 -0.00055 0.16138 75 4YY -0.00051 -0.00006 0.21732 -0.00037 0.03909 76 4ZZ 0.00039 0.00037 -0.43887 0.00081 -0.18938 77 4XY -0.01555 0.21515 0.00048 -0.02926 -0.00017 78 4XZ 0.00047 -0.00062 0.12376 -0.00125 0.84040 79 4YZ -0.29777 0.55266 0.00125 -0.47376 -0.00102 80 8 H 1S -0.00072 0.00095 0.07545 0.00006 -0.39227 81 2S 0.00002 0.00010 0.13410 -0.00064 0.24330 82 9 H 1S -0.00037 0.00025 0.16232 -0.00090 0.28863 83 2S -0.00003 0.00040 -0.17806 0.00055 -0.22986 71 72 73 74 75 V V V V V Eigenvalues -- 2.52288 2.55114 2.68937 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2PZ 0.00002 0.00008 0.00054 0.00070 0.00000 70 3S 0.00012 0.00049 0.00002 0.00004 -0.02758 71 3PX -0.00002 -0.00001 0.00000 0.00002 0.00000 72 3PY 0.00020 0.00009 0.00001 0.00001 0.00000 73 3PZ -0.00005 0.00001 0.00016 0.00060 0.00000 74 4XX -0.00001 -0.00007 -0.00001 0.00001 -0.00137 75 4YY -0.00002 0.00019 0.00000 0.00001 -0.00104 76 4ZZ 0.00001 -0.00003 0.00000 0.00001 -0.00144 77 4XY -0.00004 0.00000 0.00000 0.00004 0.00000 78 4XZ 0.00000 0.00000 -0.00003 0.00008 0.00000 79 4YZ 0.00001 0.00001 -0.00006 0.00011 0.00000 80 8 H 1S 0.00000 0.00003 0.00003 0.00001 -0.00195 81 2S 0.00003 -0.00002 0.00011 -0.00002 -0.00124 82 9 H 1S 0.00001 0.00001 0.00006 0.00001 -0.00182 83 2S 0.00006 -0.00003 0.00018 -0.00013 -0.00085 66 67 68 69 70 66 2S 0.34356 67 2PX 0.00000 0.38752 68 2PY 0.00000 0.00000 0.29291 69 2PZ 0.00000 0.00000 0.00000 0.46483 70 3S 0.21060 0.00000 0.00000 0.00000 0.22940 71 3PX 0.00000 0.07927 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.04055 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08918 0.00000 74 4XX -0.00040 0.00000 0.00000 0.00000 -0.00018 75 4YY -0.00720 0.00000 0.00000 0.00000 -0.00808 76 4ZZ 0.00030 0.00000 0.00000 0.00000 0.00370 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03446 0.05301 0.00000 0.04961 0.03981 81 2S 0.01858 0.02797 0.00000 0.03122 0.02224 82 9 H 1S 0.03188 0.01060 0.00000 0.08863 0.04368 83 2S 0.01299 0.00506 0.00000 0.05657 0.02816 71 72 73 74 75 71 3PX 0.05576 72 3PY 0.00000 0.02629 73 3PZ 0.00000 0.00000 0.06715 74 4XX 0.00000 0.00000 0.00000 0.00180 75 4YY 0.00000 0.00000 0.00000 -0.00029 0.00351 76 4ZZ 0.00000 0.00000 0.00000 -0.00006 -0.00062 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03038 0.00000 0.01904 0.00192 -0.00135 81 2S 0.02507 0.00000 0.01475 0.00264 -0.00206 82 9 H 1S 0.00525 0.00000 0.03705 -0.00097 -0.00150 83 2S 0.00241 0.00000 0.02412 -0.00237 -0.00364 76 77 78 79 80 76 4ZZ 0.00232 77 4XY 0.00000 0.00343 78 4XZ 0.00000 0.00000 0.00287 79 4YZ 0.00000 0.00000 0.00000 0.00163 80 8 H 1S 0.00047 0.00000 0.00545 0.00000 0.22296 81 2S -0.00077 0.00000 0.00135 0.00000 0.11017 82 9 H 1S 0.00651 0.00000 0.00267 0.00000 -0.00069 83 2S 0.00686 0.00000 0.00090 0.00000 -0.01208 81 82 83 81 2S 0.15052 82 9 H 1S -0.01116 0.22359 83 2S -0.04323 0.12285 0.20426 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70772 3 2PX 0.62528 4 2PY 0.77087 5 2PZ 0.64307 6 3S 0.44919 7 3PX 0.11661 8 3PY 0.16225 9 3PZ 0.43853 10 4XX 0.01372 11 4YY 0.00878 12 4ZZ -0.02627 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00898 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62549 19 2PY 0.77076 20 2PZ 0.64306 21 3S 0.44913 22 3PX 0.11661 23 3PY 0.16226 24 3PZ 0.43849 25 4XX 0.01375 26 4YY 0.00875 27 4ZZ -0.02628 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00899 31 3 H 1S 0.52713 32 2S 0.30799 33 4 H 1S 0.52713 34 2S 0.30799 35 5 O 1S 1.99238 36 2S 0.90236 37 2PX 0.81760 38 2PY 0.96225 39 2PZ 1.13067 40 3S 1.00045 41 3PX 0.40394 42 3PY 0.56002 43 3PZ 0.68744 44 4XX 0.01031 45 4YY -0.00008 46 4ZZ -0.01418 47 4XY 0.01075 48 4XZ 0.00485 49 4YZ 0.00406 50 6 O 1S 1.99238 51 2S 0.90234 52 2PX 0.81755 53 2PY 0.96239 54 2PZ 1.13067 55 3S 1.00039 56 3PX 0.40379 57 3PY 0.56011 58 3PZ 0.68737 59 4XX 0.01031 60 4YY -0.00009 61 4ZZ -0.01418 62 4XY 0.01076 63 4XZ 0.00485 64 4YZ 0.00407 65 7 C 1S 1.99194 66 2S 0.71048 67 2PX 0.67245 68 2PY 0.53052 69 2PZ 0.78015 70 3S 0.45818 71 3PX 0.18276 72 3PY 0.09872 73 3PZ 0.29814 74 4XX 0.00605 75 4YY 0.00369 76 4ZZ 0.00866 77 4XY 0.02470 78 4XZ 0.02014 79 4YZ 0.01137 80 8 H 1S 0.53976 81 2S 0.30160 82 9 H 1S 0.53984 83 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824494 0.629389 0.372565 -0.041776 0.249819 -0.046070 2 C 0.629389 4.824443 -0.041765 0.372566 -0.046065 0.249850 3 H 0.372565 -0.041765 0.529443 0.000920 -0.034844 0.002673 4 H -0.041776 0.372566 0.000920 0.529447 0.002674 -0.034838 5 O 0.249819 -0.046065 -0.034844 0.002674 8.165854 -0.042665 6 O -0.046070 0.249850 0.002673 -0.034838 -0.042665 8.165691 7 C -0.060663 -0.060663 0.006379 0.006377 0.264401 0.264437 8 H 0.004579 0.004574 -0.000198 -0.000197 -0.032371 -0.032291 9 H 0.007455 0.007461 -0.000052 -0.000053 -0.053991 -0.054065 7 8 9 1 C -0.060663 0.004579 0.007455 2 C -0.060663 0.004574 0.007461 3 H 0.006379 -0.000198 -0.000052 4 H 0.006377 -0.000197 -0.000053 5 O 0.264401 -0.032371 -0.053991 6 O 0.264437 -0.032291 -0.054065 7 C 4.654891 0.370603 0.352191 8 H 0.370603 0.593824 -0.067168 9 H 0.352191 -0.067168 0.673557 Mulliken charges: 1 1 C 0.060209 2 C 0.060210 3 H 0.164878 4 H 0.164880 5 O -0.472811 6 O -0.472723 7 C 0.202047 8 H 0.158645 9 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225087 2 C 0.225090 5 O -0.472811 6 O -0.472723 7 C 0.495357 Electronic spatial extent (au): = 296.4666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5950 Y= -0.0001 Z= 0.3842 Tot= 0.7082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0509 YY= -30.8527 ZZ= -29.5561 XY= 0.0026 XZ= 0.0991 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7691 YY= -3.0328 ZZ= -1.7362 XY= 0.0026 XZ= 0.0991 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0992 YYY= 0.0075 ZZZ= -0.8295 XYY= 6.3121 XXY= -0.0039 XXZ= -0.3960 XZZ= -3.2744 YZZ= -0.0015 YYZ= 0.3607 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7443 YYYY= -155.0420 ZZZZ= -35.1513 XXXY= -0.0118 XXXZ= 3.0153 YYYX= 0.0107 YYYZ= -0.0006 ZZZX= -0.1099 ZZZY= -0.0005 XXYY= -46.7653 XXZZ= -36.6594 YYZZ= -32.2955 XXYZ= -0.0021 YYXZ= 0.0857 ZZXY= -0.0012 N-N= 1.776555102668D+02 E-N=-9.803166362905D+02 KE= 2.647879147049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176768 29.027001 2 O -19.176730 29.027031 3 O -10.292813 15.888545 4 O -10.235199 15.873858 5 O -10.234298 15.887500 6 O -1.109274 2.289746 7 O -1.013616 2.786227 8 O -0.769500 1.767352 9 O -0.650036 1.926373 10 O -0.613172 1.765048 11 O -0.539380 1.341537 12 O -0.505098 1.277204 13 O -0.452041 1.631070 14 O -0.441436 1.750111 15 O -0.388781 2.034767 16 O -0.367009 2.412521 17 O -0.352468 1.370175 18 O -0.337771 2.361744 19 O -0.195886 1.976149 20 V 0.037979 1.654452 21 V 0.115583 1.811183 22 V 0.119241 1.063824 23 V 0.130479 1.308915 24 V 0.141220 1.845416 25 V 0.166461 1.452773 26 V 0.166798 1.212483 27 V 0.194691 2.514403 28 V 0.324235 1.769842 29 V 0.391455 2.410792 30 V 0.482818 1.804040 31 V 0.518139 2.097508 32 V 0.533118 2.403572 33 V 0.545178 2.660589 34 V 0.580552 1.855420 35 V 0.604250 2.567934 36 V 0.622922 2.167757 37 V 0.668656 2.012455 38 V 0.729638 2.129698 39 V 0.809685 2.682209 40 V 0.827910 2.796557 41 V 0.832295 2.632989 42 V 0.868371 2.432870 43 V 0.898962 2.691589 44 V 0.960249 3.304690 45 V 1.006876 2.494725 46 V 1.034369 2.499751 47 V 1.057584 3.080874 48 V 1.059344 2.787396 49 V 1.153406 2.736996 50 V 1.213402 2.663673 51 V 1.287701 3.090035 52 V 1.394059 2.491822 53 V 1.441341 2.704951 54 V 1.453756 2.736531 55 V 1.518276 2.852439 56 V 1.571437 2.712047 57 V 1.685305 2.816290 58 V 1.716295 2.746675 59 V 1.861417 3.320173 60 V 1.911443 3.620613 61 V 1.936868 3.619327 62 V 1.979442 3.839189 63 V 1.993015 3.552443 64 V 2.063579 3.606731 65 V 2.142829 3.557746 66 V 2.187229 3.888268 67 V 2.242533 3.531700 68 V 2.267046 3.590512 69 V 2.377760 3.636676 70 V 2.420613 3.728472 71 V 2.522883 3.776140 72 V 2.551136 4.350457 73 V 2.689367 4.423012 74 V 2.716178 4.284913 75 V 2.728685 4.877133 76 V 2.868425 4.608535 77 V 2.904350 4.699262 78 V 3.102561 4.777581 79 V 3.911629 10.626804 80 V 4.028767 11.033929 81 V 4.145899 10.299037 82 V 4.293941 10.139074 83 V 4.337382 10.004574 Total kinetic energy from orbitals= 2.647879147049D+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 -0.000164810 0.000088245 0.000004065 2 6 -0.000008300 0.000003721 -0.000021973 3 1 0.000057587 -0.000079415 0.000015622 4 1 0.000022236 0.000044177 0.000003723 5 8 0.000101403 -0.000057371 0.000044592 6 8 -0.000028138 -0.000016314 -0.000027906 7 6 -0.000023993 0.000075293 -0.000061218 8 1 0.000012417 -0.000095461 -0.000008078 9 1 0.000031598 0.000037125 0.000051172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164810 RMS 0.000057599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109925 RMS 0.000043141 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01535 0.02289 0.02556 0.02807 0.07626 Eigenvalues --- 0.10018 0.11715 0.12024 0.15982 0.15988 Eigenvalues --- 0.22279 0.23256 0.33258 0.34417 0.36187 Eigenvalues --- 0.36188 0.38377 0.39724 0.44721 0.46914 Eigenvalues --- 0.56689 RFO step: Lambda=-4.59285553D-07 EMin= 1.53462821D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047713 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51355 -0.00005 0.00000 -0.00009 -0.00009 2.51347 R2 2.03788 -0.00001 0.00000 -0.00003 -0.00003 2.03785 R3 2.62593 -0.00010 0.00000 -0.00022 -0.00022 2.62571 R4 2.03790 -0.00001 0.00000 -0.00004 -0.00004 2.03786 R5 2.62557 -0.00001 0.00000 -0.00001 -0.00001 2.62556 R6 2.69852 0.00000 0.00000 0.00001 0.00001 2.69853 R7 2.69847 -0.00001 0.00000 0.00000 0.00000 2.69847 R8 2.06632 0.00000 0.00000 -0.00001 -0.00001 2.06631 R9 2.08601 0.00004 0.00000 0.00011 0.00011 2.08612 A1 2.31466 -0.00011 0.00000 -0.00065 -0.00065 2.31401 A2 1.92799 0.00002 0.00000 0.00003 0.00003 1.92802 A3 2.03963 0.00009 0.00000 0.00060 0.00060 2.04023 A4 2.31407 -0.00006 0.00000 -0.00032 -0.00032 2.31375 A5 1.92813 0.00002 0.00000 0.00006 0.00006 1.92819 A6 2.04006 0.00004 0.00000 0.00028 0.00028 2.04035 A7 1.81662 -0.00001 0.00000 -0.00010 -0.00010 1.81652 A8 1.81668 -0.00004 0.00000 -0.00013 -0.00013 1.81655 A9 1.87477 0.00001 0.00000 0.00003 0.00003 1.87481 A10 1.91520 0.00009 0.00000 0.00076 0.00076 1.91596 A11 1.91079 -0.00006 0.00000 -0.00051 -0.00051 1.91028 A12 1.91658 -0.00009 0.00000 -0.00065 -0.00065 1.91593 A13 1.91017 0.00002 0.00000 0.00006 0.00006 1.91022 A14 1.93531 0.00003 0.00000 0.00030 0.00030 1.93561 D1 0.00006 0.00001 0.00000 0.00012 0.00012 0.00018 D2 -3.09278 -0.00002 0.00000 -0.00042 -0.00042 -3.09320 D3 3.09304 0.00000 0.00000 -0.00009 -0.00009 3.09295 D4 0.00020 -0.00003 0.00000 -0.00063 -0.00063 -0.00042 D5 0.19674 0.00002 0.00000 0.00063 0.00063 0.19738 D6 -2.98494 0.00001 0.00000 0.00043 0.00043 -2.98451 D7 -0.19706 0.00002 0.00000 0.00034 0.00034 -0.19673 D8 2.98477 0.00001 0.00000 -0.00009 -0.00009 2.98468 D9 -0.31476 -0.00001 0.00000 -0.00042 -0.00042 -0.31519 D10 -2.39755 0.00004 0.00000 -0.00009 -0.00009 -2.39764 D11 1.75787 -0.00001 0.00000 -0.00062 -0.00062 1.75726 D12 0.31489 -0.00002 0.00000 0.00006 0.00006 0.31495 D13 2.39679 0.00005 0.00000 0.00063 0.00063 2.39742 D14 -1.75815 0.00004 0.00000 0.00062 0.00062 -1.75753 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-2.296354D-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(1,3) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3896 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.6201 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 110.4654 -DE/DX = 0.0 ! ! A3 A(3,1,5) 116.8621 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 132.5867 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 110.4736 -DE/DX = 0.0 ! ! A6 A(4,2,6) 116.887 -DE/DX = 0.0 ! ! A7 A(1,5,7) 104.0846 -DE/DX = 0.0 ! ! A8 A(2,6,7) 104.0882 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4167 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7329 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.4802 -DE/DX = -0.0001 ! ! A12 A(6,7,8) 109.8122 -DE/DX = -0.0001 ! ! A13 A(6,7,9) 109.4446 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.8851 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0035 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.2033 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 177.2183 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0115 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 11.2726 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -171.0244 -DE/DX = 0.0 ! ! D7 D(1,2,6,7) -11.2909 -DE/DX = 0.0 ! ! D8 D(4,2,6,7) 171.0146 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) -18.0346 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -137.3693 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 100.7188 -DE/DX = 0.0 ! ! D12 D(2,6,7,5) 18.0418 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) 137.3258 -DE/DX = 0.0 ! ! D14 D(2,6,7,9) -100.7345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981452 0.665373 0.031337 2 6 0 0.981815 -0.664743 0.031376 3 1 0 1.773797 1.395812 0.071273 4 1 0 1.774987 -1.394291 0.071424 5 8 0 -0.314185 1.150872 -0.097331 6 8 0 -0.313285 -1.151076 -0.097500 7 6 0 -1.137219 -0.000455 0.093019 8 1 0 -1.948251 0.000161 -0.640366 9 1 0 -1.537064 -0.001093 1.121924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330116 0.000000 3 H 1.078400 2.207876 0.000000 4 H 2.207605 1.078410 2.790104 0.000000 5 O 1.389582 2.234421 2.109049 3.297116 0.000000 6 O 2.234375 1.389393 3.297125 2.109163 2.301948 7 C 2.221688 2.221571 3.228629 3.228651 1.427995 8 H 3.078450 3.078737 4.038306 4.039016 2.071038 9 H 2.824266 2.823912 3.743930 3.743559 2.075823 6 7 8 9 6 O 0.000000 7 C 1.427968 0.000000 8 H 2.071995 1.093448 0.000000 9 H 2.075354 1.103867 1.809626 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 0.981452 0.665373 0.031337 2 6 0 0.981815 -0.664743 0.031376 3 1 0 1.773797 1.395812 0.071273 4 1 0 1.774987 -1.394291 0.071424 5 8 0 -0.314185 1.150872 -0.097331 6 8 0 -0.313285 -1.151076 -0.097500 7 6 0 -1.137219 -0.000455 0.093019 8 1 0 -1.948251 0.000161 -0.640366 9 1 0 -1.537064 -0.001093 1.121924 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9503329 8.5609348 4.5421505 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C3H4O2|AMS1015|07- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.98145 197,0.66537261,0.03133739|C,0.98181451,-0.66474301,0.03137601|H,1.7737 9693,1.39581188,0.07127318|H,1.77498708,-1.39429142,0.07142446|O,-0.31 418457,1.15087172,-0.09733088|O,-0.31328498,-1.15107625,-0.09750049|C, -1.13721851,-0.00045497,0.09301914|H,-1.94825141,0.00016078,-0.6403663 4|H,-1.53706405,-0.00109274,1.12192437||Version=EM64W-G09RevD.01|State =1-A|HF=-267.1104788|RMSD=4.170e-009|RMSF=5.760e-005|Dipole=0.2340844, -0.0000214,0.1511491|Quadrupole=3.5456743,-2.2548345,-1.2908398,0.0019 266,0.0736679,-0.0009309|PG=C01 [X(C3H4O2)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:10:06 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Min_GS_Dioxane_631G_withMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.98145197,0.66537261,0.03133739 C,0,0.98181451,-0.66474301,0.03137601 H,0,1.77379693,1.39581188,0.07127318 H,0,1.77498708,-1.39429142,0.07142446 O,0,-0.31418457,1.15087172,-0.09733088 O,0,-0.31328498,-1.15107625,-0.09750049 C,0,-1.13721851,-0.00045497,0.09301914 H,0,-1.94825141,0.00016078,-0.64036634 H,0,-1.53706405,-0.00109274,1.12192437 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(1,3) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3896 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.428 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.428 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1039 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.6201 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.4654 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 116.8621 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 132.5867 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 110.4736 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 116.887 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 104.0846 calculate D2E/DX2 analytically ! ! A8 A(2,6,7) 104.0882 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.4167 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.7329 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.4802 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.8122 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.4446 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.8851 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0035 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.2033 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 177.2183 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0115 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 11.2726 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) -171.0244 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,7) -11.2909 calculate D2E/DX2 analytically ! ! D8 D(4,2,6,7) 171.0146 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,6) -18.0346 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -137.3693 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 100.7188 calculate D2E/DX2 analytically ! ! D12 D(2,6,7,5) 18.0418 calculate D2E/DX2 analytically ! ! D13 D(2,6,7,8) 137.3258 calculate D2E/DX2 analytically ! ! D14 D(2,6,7,9) -100.7345 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981452 0.665373 0.031337 2 6 0 0.981815 -0.664743 0.031376 3 1 0 1.773797 1.395812 0.071273 4 1 0 1.774987 -1.394291 0.071424 5 8 0 -0.314185 1.150872 -0.097331 6 8 0 -0.313285 -1.151076 -0.097500 7 6 0 -1.137219 -0.000455 0.093019 8 1 0 -1.948251 0.000161 -0.640366 9 1 0 -1.537064 -0.001093 1.121924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330116 0.000000 3 H 1.078400 2.207876 0.000000 4 H 2.207605 1.078410 2.790104 0.000000 5 O 1.389582 2.234421 2.109049 3.297116 0.000000 6 O 2.234375 1.389393 3.297125 2.109163 2.301948 7 C 2.221688 2.221571 3.228629 3.228651 1.427995 8 H 3.078450 3.078737 4.038306 4.039016 2.071038 9 H 2.824266 2.823912 3.743930 3.743559 2.075823 6 7 8 9 6 O 0.000000 7 C 1.427968 0.000000 8 H 2.071995 1.093448 0.000000 9 H 2.075354 1.103867 1.809626 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 0.981452 0.665373 0.031337 2 6 0 0.981815 -0.664743 0.031376 3 1 0 1.773797 1.395812 0.071273 4 1 0 1.774987 -1.394291 0.071424 5 8 0 -0.314185 1.150872 -0.097331 6 8 0 -0.313285 -1.151076 -0.097500 7 6 0 -1.137219 -0.000455 0.093019 8 1 0 -1.948251 0.000161 -0.640366 9 1 0 -1.537064 -0.001093 1.121924 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9503329 8.5609348 4.5421505 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854675441606 1.257372000990 0.059219087306 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 1.854675441606 1.257372000990 0.059219087306 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 1.854675441606 1.257372000990 0.059219087306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854675441606 1.257372000990 0.059219087306 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.855360534456 -1.256182245886 0.059292068529 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 1.855360534456 -1.256182245886 0.059292068529 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 1.855360534456 -1.256182245886 0.059292068529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.855360534456 -1.256182245886 0.059292068529 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.351990423426 2.637702172954 0.134686793306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.351990423426 2.637702172954 0.134686793306 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.354239463232 -2.634828946514 0.134972671076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.354239463232 -2.634828946514 0.134972671076 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.593722783664 2.174832364893 -0.183928704986 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 O5 Shell 14 SP 3 bf 36 - 39 -0.593722783664 2.174832364893 -0.183928704986 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 O5 Shell 15 SP 1 bf 40 - 43 -0.593722783664 2.174832364893 -0.183928704986 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.593722783664 2.174832364893 -0.183928704986 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.592022819578 -2.175218870565 -0.184249221436 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 O6 Shell 18 SP 3 bf 51 - 54 -0.592022819578 -2.175218870565 -0.184249221436 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 O6 Shell 19 SP 1 bf 55 - 58 -0.592022819578 -2.175218870565 -0.184249221436 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.592022819578 -2.175218870565 -0.184249221436 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.149031535659 -0.000859763453 0.175780702203 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 C7 Shell 22 SP 3 bf 66 - 69 -2.149031535659 -0.000859763453 0.175780702203 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 C7 Shell 23 SP 1 bf 70 - 73 -2.149031535659 -0.000859763453 0.175780702203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.149031535659 -0.000859763453 0.175780702203 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.681661601415 0.000303840574 -1.210117004832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.681661601415 0.000303840574 -1.210117004832 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.904630101719 -0.002064971545 2.120129803597 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 -2.904630101719 -0.002064971545 2.120129803597 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 177.6555102668 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\ams1015\3rd Year Comp Labs\Exercise 2\Min_GS_Dioxane_631G_withMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478815 A.U. after 1 cycles NFock= 1 Conv=0.25D-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= 4.57D+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 8.72D-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. 20 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= 3.55D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.64D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 159 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 -- -19.17677 -19.17673 -10.29281 -10.23520 -10.23430 Alpha occ. eigenvalues -- -1.10927 -1.01362 -0.76950 -0.65004 -0.61317 Alpha occ. eigenvalues -- -0.53938 -0.50510 -0.45204 -0.44144 -0.38878 Alpha occ. eigenvalues -- -0.36701 -0.35247 -0.33777 -0.19589 Alpha virt. eigenvalues -- 0.03798 0.11558 0.11924 0.13048 0.14122 Alpha virt. eigenvalues -- 0.16646 0.16680 0.19469 0.32423 0.39146 Alpha virt. eigenvalues -- 0.48282 0.51814 0.53312 0.54518 0.58055 Alpha virt. eigenvalues -- 0.60425 0.62292 0.66866 0.72964 0.80969 Alpha virt. eigenvalues -- 0.82791 0.83229 0.86837 0.89896 0.96025 Alpha virt. eigenvalues -- 1.00688 1.03437 1.05758 1.05934 1.15341 Alpha virt. eigenvalues -- 1.21340 1.28770 1.39406 1.44134 1.45376 Alpha virt. eigenvalues -- 1.51828 1.57144 1.68530 1.71630 1.86142 Alpha virt. eigenvalues -- 1.91144 1.93687 1.97944 1.99302 2.06358 Alpha virt. eigenvalues -- 2.14283 2.18723 2.24253 2.26705 2.37776 Alpha virt. eigenvalues -- 2.42061 2.52288 2.55114 2.68937 2.71618 Alpha virt. eigenvalues -- 2.72869 2.86843 2.90435 3.10256 3.91163 Alpha virt. eigenvalues -- 4.02877 4.14590 4.29394 4.33738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17673 -10.29281 -10.23520 -10.23430 1 1 C 1S -0.00001 0.00000 -0.00010 0.69410 0.70977 2 2S 0.00003 0.00028 -0.00034 0.03388 0.03534 3 2PX 0.00008 -0.00035 -0.00006 -0.00077 -0.00078 4 2PY 0.00004 0.00015 0.00015 0.00042 -0.00010 5 2PZ 0.00000 -0.00004 0.00000 -0.00003 -0.00006 6 3S 0.00051 -0.00204 0.00055 -0.00456 -0.01152 7 3PX -0.00091 0.00140 -0.00113 0.00019 -0.00014 8 3PY -0.00023 -0.00048 -0.00080 -0.00015 0.00280 9 3PZ -0.00005 0.00017 0.00001 -0.00005 0.00001 10 4XX -0.00006 0.00012 0.00018 -0.00645 -0.00624 11 4YY -0.00012 0.00008 -0.00001 -0.00652 -0.00635 12 4ZZ -0.00004 0.00001 -0.00012 -0.00689 -0.00687 13 4XY -0.00004 -0.00010 0.00002 -0.00002 0.00004 14 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 15 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00010 0.70944 -0.69444 17 2S 0.00028 0.00005 -0.00034 0.03464 -0.03459 18 2PX -0.00035 0.00005 -0.00006 -0.00078 0.00076 19 2PY -0.00015 -0.00005 -0.00015 -0.00042 -0.00011 20 2PZ -0.00004 0.00000 0.00000 -0.00003 0.00006 21 3S -0.00208 0.00032 0.00055 -0.00481 0.01142 22 3PX 0.00148 -0.00077 -0.00114 0.00018 0.00014 23 3PY 0.00045 0.00027 0.00080 0.00008 0.00280 24 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 25 4XX 0.00012 -0.00004 0.00018 -0.00658 0.00610 26 4YY 0.00009 -0.00011 -0.00001 -0.00666 0.00621 27 4ZZ 0.00002 -0.00003 -0.00012 -0.00703 0.00672 28 4XY 0.00010 0.00005 -0.00002 0.00002 0.00004 29 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 30 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 31 3 H 1S 0.00009 0.00008 0.00008 -0.00043 -0.00032 32 2S 0.00028 -0.00010 0.00066 0.00113 0.00122 33 4 H 1S 0.00007 0.00009 0.00008 -0.00044 0.00031 34 2S -0.00012 0.00027 0.00066 0.00116 -0.00119 35 5 O 1S -0.04674 0.99163 -0.00007 0.00004 -0.00005 36 2S -0.00113 0.02577 0.00000 0.00043 0.00011 37 2PX -0.00003 0.00029 0.00010 -0.00003 -0.00003 38 2PY 0.00006 -0.00089 -0.00001 -0.00007 0.00003 39 2PZ 0.00000 0.00017 -0.00001 0.00004 -0.00001 40 3S -0.00094 0.01287 0.00123 -0.00178 0.00046 41 3PX -0.00012 0.00025 -0.00058 -0.00029 -0.00074 42 3PY -0.00004 -0.00040 0.00046 0.00099 0.00020 43 3PZ -0.00007 0.00007 0.00001 -0.00033 -0.00005 44 4XX 0.00040 -0.00817 -0.00023 -0.00019 -0.00052 45 4YY 0.00036 -0.00822 -0.00054 0.00014 -0.00013 46 4ZZ 0.00043 -0.00811 0.00010 0.00040 0.00020 47 4XY 0.00001 -0.00001 -0.00024 0.00011 0.00028 48 4XZ 0.00002 0.00000 0.00002 -0.00005 -0.00009 49 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 50 6 O 1S 0.99162 0.04676 -0.00007 0.00004 0.00005 51 2S 0.02577 0.00130 0.00000 0.00043 -0.00010 52 2PX 0.00029 0.00000 0.00010 -0.00003 0.00003 53 2PY 0.00089 0.00002 0.00001 0.00007 0.00003 54 2PZ 0.00017 0.00002 -0.00001 0.00004 0.00001 55 3S 0.01291 0.00027 0.00123 -0.00177 -0.00050 56 3PX 0.00026 -0.00010 -0.00058 -0.00031 0.00073 57 3PY 0.00040 0.00007 -0.00046 -0.00099 0.00018 58 3PZ 0.00008 -0.00006 0.00001 -0.00034 0.00005 59 4XX -0.00818 -0.00037 -0.00023 -0.00020 0.00051 60 4YY -0.00821 -0.00042 -0.00054 0.00014 0.00013 61 4ZZ -0.00812 -0.00034 0.00010 0.00041 -0.00019 62 4XY 0.00001 -0.00001 0.00024 -0.00011 0.00028 63 4XZ 0.00000 0.00002 0.00002 -0.00005 0.00008 64 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00003 65 7 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 66 2S 0.00025 0.00027 0.04864 -0.00046 -0.00001 67 2PX 0.00018 0.00020 0.00103 0.00016 0.00000 68 2PY -0.00031 0.00028 0.00000 0.00000 -0.00001 69 2PZ -0.00006 -0.00007 -0.00015 -0.00008 0.00000 70 3S -0.00189 -0.00208 -0.01355 0.00268 0.00003 71 3PX -0.00051 -0.00056 -0.00058 0.00191 0.00002 72 3PY 0.00088 -0.00080 0.00000 0.00000 -0.00029 73 3PZ 0.00024 0.00026 -0.00043 0.00030 0.00000 74 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 75 4YY 0.00025 0.00028 -0.00873 0.00005 0.00000 76 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 77 4XY -0.00014 0.00013 0.00000 0.00000 0.00007 78 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 79 4YZ 0.00004 -0.00004 0.00000 0.00000 0.00003 80 8 H 1S 0.00012 0.00013 -0.00019 -0.00001 0.00000 81 2S 0.00009 0.00010 0.00236 0.00035 0.00000 82 9 H 1S 0.00009 0.00010 -0.00007 -0.00024 0.00000 83 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10927 -1.01362 -0.76950 -0.65004 -0.61317 1 1 C 1S -0.05887 -0.04451 -0.13164 -0.06788 0.09894 2 2S 0.10878 0.08524 0.26495 0.13729 -0.20540 3 2PX -0.07557 -0.07493 0.00339 0.11511 -0.00274 4 2PY -0.00974 0.04789 -0.08111 -0.16434 -0.14876 5 2PZ -0.00601 -0.00648 -0.00348 0.01939 0.00547 6 3S 0.03816 -0.01287 0.17509 0.10892 -0.17886 7 3PX 0.00532 0.03686 0.01207 0.03224 -0.02014 8 3PY 0.00228 0.02739 -0.00852 -0.02787 -0.03956 9 3PZ 0.00107 0.00272 0.00092 0.00662 -0.00048 10 4XX 0.01169 0.01444 -0.00542 -0.01371 -0.00549 11 4YY -0.00127 -0.00833 0.00772 0.00669 0.00347 12 4ZZ -0.00926 -0.00680 -0.01407 -0.00432 0.01076 13 4XY -0.00252 -0.00745 0.00278 0.01214 -0.00199 14 4XZ 0.00170 0.00200 0.00110 -0.00264 -0.00222 15 4YZ -0.00058 -0.00084 -0.00018 0.00064 0.00082 16 2 C 1S -0.05893 0.04447 -0.13165 -0.06786 -0.09894 17 2S 0.10888 -0.08517 0.26497 0.13725 0.20540 18 2PX -0.07567 0.07487 0.00336 0.11507 0.00286 19 2PY 0.00964 0.04796 0.08111 0.16445 -0.14877 20 2PZ -0.00603 0.00649 -0.00350 0.01941 -0.00550 21 3S 0.03814 0.01291 0.17512 0.10894 0.17886 22 3PX 0.00538 -0.03689 0.01207 0.03221 0.02018 23 3PY -0.00231 0.02735 0.00854 0.02794 -0.03955 24 3PZ 0.00108 -0.00272 0.00092 0.00662 0.00048 25 4XX 0.01170 -0.01443 -0.00542 -0.01369 0.00550 26 4YY -0.00128 0.00833 0.00771 0.00667 -0.00348 27 4ZZ -0.00927 0.00680 -0.01407 -0.00432 -0.01076 28 4XY 0.00254 -0.00747 -0.00279 -0.01216 -0.00198 29 4XZ 0.00170 -0.00200 0.00111 -0.00265 0.00222 30 4YZ 0.00059 -0.00084 0.00018 -0.00064 0.00082 31 3 H 1S 0.01198 0.01361 0.07127 0.04537 -0.12901 32 2S -0.00526 -0.01472 0.01201 0.01167 -0.05317 33 4 H 1S 0.01199 -0.01359 0.07129 0.04541 0.12900 34 2S -0.00529 0.01472 0.01202 0.01171 0.05316 35 5 O 1S -0.13018 -0.15222 0.02053 0.07082 -0.02780 36 2S 0.28281 0.33491 -0.04950 -0.16682 0.06555 37 2PX 0.02427 0.03383 0.15632 -0.11038 -0.25304 38 2PY -0.08768 -0.06203 0.03187 -0.08973 -0.05719 39 2PZ 0.01449 0.01578 -0.00372 0.01768 0.00510 40 3S 0.28204 0.35696 -0.05025 -0.21264 0.08216 41 3PX 0.00837 0.02416 0.07408 -0.04199 -0.12088 42 3PY -0.05239 -0.03825 0.01266 -0.05062 -0.02372 43 3PZ 0.00746 0.00893 -0.00102 0.00858 0.00150 44 4XX 0.00331 0.00485 0.00585 -0.00031 -0.00922 45 4YY 0.00784 -0.00002 -0.00575 0.01011 0.00423 46 4ZZ -0.00904 -0.00861 -0.00150 -0.00076 0.00040 47 4XY 0.00045 -0.00172 -0.01557 0.00323 0.01033 48 4XZ 0.00036 0.00078 0.00262 -0.00074 -0.00297 49 4YZ -0.00305 -0.00232 0.00086 -0.00281 -0.00083 50 6 O 1S -0.13031 0.15211 0.02056 0.07079 0.02781 51 2S 0.28311 -0.33466 -0.04956 -0.16676 -0.06556 52 2PX 0.02426 -0.03381 0.15640 -0.11053 0.25315 53 2PY 0.08776 -0.06197 -0.03176 0.08967 -0.05706 54 2PZ 0.01453 -0.01578 -0.00372 0.01771 -0.00514 55 3S 0.28234 -0.35670 -0.05033 -0.21257 -0.08219 56 3PX 0.00835 -0.02414 0.07411 -0.04205 0.12092 57 3PY 0.05243 -0.03821 -0.01261 0.05060 -0.02366 58 3PZ 0.00748 -0.00894 -0.00103 0.00860 -0.00153 59 4XX 0.00331 -0.00485 0.00583 -0.00031 0.00921 60 4YY 0.00784 0.00003 -0.00573 0.01011 -0.00422 61 4ZZ -0.00904 0.00860 -0.00150 -0.00076 -0.00039 62 4XY -0.00045 -0.00172 0.01559 -0.00324 0.01034 63 4XZ 0.00036 -0.00078 0.00262 -0.00074 0.00298 64 4YZ 0.00306 -0.00232 -0.00086 0.00281 -0.00083 65 7 C 1S -0.08251 -0.00005 0.11311 -0.12822 -0.00001 66 2S 0.15888 0.00010 -0.23781 0.26933 0.00003 67 2PX 0.08473 -0.00002 0.01015 -0.08649 -0.00019 68 2PY -0.00001 0.12691 0.00002 -0.00005 0.21809 69 2PZ -0.01554 -0.00001 0.01352 0.02167 -0.00007 70 3S 0.02882 0.00002 -0.16666 0.25452 0.00004 71 3PX -0.01164 -0.00001 0.01385 -0.03069 -0.00005 72 3PY -0.00001 0.00553 0.00001 -0.00002 0.05634 73 3PZ 0.00601 0.00001 -0.00128 0.01566 -0.00002 74 4XX 0.00705 -0.00001 0.00797 -0.00236 -0.00001 75 4YY 0.00720 0.00002 -0.00380 -0.01342 0.00001 76 4ZZ -0.00952 0.00000 0.00175 0.00545 0.00000 77 4XY -0.00001 0.02447 0.00001 -0.00001 0.01825 78 4XZ -0.00279 0.00000 -0.00047 0.00375 0.00001 79 4YZ 0.00000 -0.00511 0.00001 -0.00001 -0.00684 80 8 H 1S 0.02422 0.00004 -0.07765 0.11913 0.00013 81 2S 0.00243 0.00001 -0.01669 0.03981 0.00006 82 9 H 1S 0.02494 0.00001 -0.06704 0.11633 -0.00003 83 2S -0.00167 0.00000 -0.01243 0.03112 -0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50510 -0.45204 -0.44144 -0.38878 1 1 C 1S -0.01231 0.00419 -0.04034 0.00757 -0.01420 2 2S 0.02489 -0.00821 0.08134 -0.02096 0.03052 3 2PX 0.16307 -0.04946 0.24029 0.21719 0.00866 4 2PY 0.22279 0.05534 0.07598 -0.01836 -0.31480 5 2PZ 0.00260 0.09577 0.02948 0.06277 0.02048 6 3S 0.05687 -0.00474 0.12756 -0.02011 0.05045 7 3PX 0.04466 -0.01740 0.06832 0.07687 0.01208 8 3PY 0.06620 0.01482 0.00350 -0.00899 -0.07155 9 3PZ -0.00054 0.04526 0.01234 0.02768 0.01038 10 4XX -0.00071 0.00460 -0.00668 -0.00171 -0.02052 11 4YY 0.00332 -0.00114 0.00511 0.00223 0.00866 12 4ZZ -0.00007 -0.00138 -0.00136 0.00253 0.00128 13 4XY -0.00463 -0.00247 0.02945 0.00828 -0.01075 14 4XZ 0.00071 -0.00903 -0.00317 -0.00412 -0.00238 15 4YZ -0.00019 -0.00244 0.00322 -0.00035 -0.00126 16 2 C 1S -0.01227 0.00410 0.04026 0.00790 -0.01413 17 2S 0.02480 -0.00804 -0.08113 -0.02162 0.03037 18 2PX 0.16320 -0.04929 -0.24238 0.21501 0.00838 19 2PY -0.22264 -0.05551 0.07544 0.01913 0.31485 20 2PZ 0.00261 0.09583 -0.02992 0.06252 0.02037 21 3S 0.05676 -0.00451 -0.12740 -0.02118 0.05028 22 3PX 0.04470 -0.01736 -0.06902 0.07621 0.01197 23 3PY -0.06619 -0.01485 0.00336 0.00904 0.07156 24 3PZ -0.00054 0.04529 -0.01251 0.02756 0.01031 25 4XX -0.00071 0.00460 0.00667 -0.00163 -0.02055 26 4YY 0.00332 -0.00114 -0.00510 0.00217 0.00869 27 4ZZ -0.00007 -0.00139 0.00133 0.00254 0.00129 28 4XY 0.00464 0.00246 0.02953 -0.00802 0.01076 29 4XZ 0.00071 -0.00904 0.00319 -0.00409 -0.00237 30 4YZ 0.00019 0.00243 0.00322 0.00037 0.00127 31 3 H 1S 0.14366 -0.00197 0.19381 0.08276 -0.13049 32 2S 0.08833 -0.00027 0.15436 0.06843 -0.13729 33 4 H 1S 0.14358 -0.00178 -0.19449 0.08108 -0.13061 34 2S 0.08828 -0.00014 -0.15489 0.06706 -0.13739 35 5 O 1S -0.03115 0.00683 0.01730 -0.02546 -0.04736 36 2S 0.07124 -0.01187 -0.03835 0.05643 0.09381 37 2PX -0.00958 0.06478 -0.25660 -0.27649 -0.11623 38 2PY 0.20374 0.02914 -0.03232 -0.03352 0.26738 39 2PZ -0.01481 0.22670 0.03526 0.05310 0.00235 40 3S 0.10288 -0.03656 -0.08436 0.11237 0.22081 41 3PX -0.01273 0.03123 -0.13150 -0.14982 -0.07870 42 3PY 0.11915 0.02119 -0.00921 -0.01337 0.16486 43 3PZ -0.00675 0.13125 0.01945 0.03424 0.00434 44 4XX 0.01154 0.00066 0.00283 -0.01063 -0.00118 45 4YY -0.01788 -0.00284 0.00194 0.00279 -0.01972 46 4ZZ 0.00383 0.00641 0.00213 -0.00013 -0.00085 47 4XY 0.01118 -0.00179 0.01108 0.01104 0.00027 48 4XZ -0.00059 0.00139 -0.00127 -0.00074 -0.00106 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69 2PZ 0.00342 0.37808 0.00010 0.00306 0.05696 70 3S 0.04747 0.03437 0.00037 -0.07004 -0.11126 71 3PX -0.07512 0.01852 -0.00054 0.12316 -0.06834 72 3PY -0.00002 -0.00005 0.09766 0.00051 0.00001 73 3PZ -0.00740 0.16054 0.00006 0.00393 0.02474 74 4XX -0.01355 -0.00284 0.00007 -0.01452 -0.01272 75 4YY -0.00148 -0.00407 -0.00015 0.03468 0.01136 76 4ZZ 0.01125 0.00712 0.00009 -0.02053 0.00411 77 4XY -0.00001 0.00001 0.00969 0.00004 0.00000 78 4XZ 0.00615 -0.00367 0.00004 -0.00753 0.00342 79 4YZ -0.00001 -0.00001 -0.00374 0.00000 0.00001 80 8 H 1S 0.08924 -0.12590 0.00082 -0.17781 -0.00033 81 2S 0.05160 -0.07388 0.00057 -0.12794 0.02097 82 9 H 1S 0.05196 0.18241 0.00046 -0.10024 0.01927 83 2S 0.03917 0.11011 0.00030 -0.07024 0.03684 16 17 18 19 20 O O O O V Eigenvalues -- -0.36701 -0.35247 -0.33777 -0.19589 0.03798 1 1 C 1S 0.02634 0.00453 0.01813 -0.00156 0.00201 2 2S -0.05975 -0.01215 -0.04295 0.01024 -0.00087 3 2PX 0.10187 0.05325 0.01861 0.01709 0.01975 4 2PY -0.00225 -0.01189 0.00193 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69 2PZ 0.01544 -0.00103 -0.11912 0.05004 -0.01203 70 3S 1.88274 0.01015 1.17297 0.98740 1.38069 71 3PX 0.71816 -0.00081 -0.10116 -0.08287 0.89146 72 3PY -0.00101 0.16620 0.00039 -0.00069 -0.00024 73 3PZ 0.63243 -0.00731 -0.82397 0.60275 -0.01015 74 4XX 0.17267 0.00235 0.25448 -0.49963 0.21861 75 4YY -0.34930 -0.00341 -0.39728 -0.02711 0.26995 76 4ZZ 0.18850 0.00154 0.19305 0.56196 -0.49287 77 4XY -0.00063 0.69767 -0.00584 0.00029 -0.00005 78 4XZ -0.22900 0.00361 0.37209 -0.14480 -0.47817 79 4YZ 0.00001 -0.15082 0.00182 -0.00002 -0.00066 80 8 H 1S 0.02050 -0.00621 -0.71906 0.08030 0.30177 81 2S 0.10650 -0.00248 -0.26143 -0.02548 -0.03092 82 9 H 1S -0.55961 0.00068 0.07660 -0.64480 0.01396 83 2S -0.29935 0.00120 0.11731 -0.19541 -0.07115 66 67 68 69 70 V V V V V Eigenvalues -- 2.18723 2.24253 2.26705 2.37776 2.42061 1 1 C 1S -0.03426 -0.02787 0.03111 0.00905 0.01595 2 2S -0.50197 -0.26374 0.20865 0.07043 0.04498 3 2PX 0.22670 0.08248 0.01862 -0.01910 0.04053 4 2PY 0.04021 -0.11391 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1S -0.00004 0.00010 -0.00929 -0.00003 -0.00083 66 2S 0.00000 0.00090 -0.33957 0.00016 -0.05649 67 2PX 0.00007 0.00003 -0.07120 0.00010 -0.06732 68 2PY -0.05808 0.04922 0.00008 0.03528 0.00031 69 2PZ -0.00006 0.00007 0.00969 0.00002 -0.01493 70 3S 0.00124 -0.00350 0.50144 0.00072 -0.05883 71 3PX -0.00004 -0.00057 0.45815 -0.00040 -0.07898 72 3PY -0.01835 0.07246 0.00006 0.05287 0.00056 73 3PZ -0.00013 0.00023 0.22420 -0.00091 0.25903 74 4XX 0.00009 -0.00031 0.24061 -0.00055 0.16138 75 4YY -0.00051 -0.00006 0.21732 -0.00037 0.03909 76 4ZZ 0.00039 0.00037 -0.43887 0.00081 -0.18938 77 4XY -0.01555 0.21515 0.00048 -0.02926 -0.00017 78 4XZ 0.00047 -0.00062 0.12376 -0.00125 0.84040 79 4YZ -0.29777 0.55266 0.00125 -0.47376 -0.00102 80 8 H 1S -0.00072 0.00095 0.07545 0.00006 -0.39227 81 2S 0.00002 0.00010 0.13410 -0.00064 0.24330 82 9 H 1S -0.00037 0.00025 0.16232 -0.00090 0.28863 83 2S -0.00003 0.00040 -0.17806 0.00055 -0.22986 71 72 73 74 75 V V V V V Eigenvalues -- 2.52288 2.55114 2.68937 2.71618 2.72869 1 1 C 1S 0.00315 0.03440 -0.01295 0.02364 0.09725 2 2S 0.02826 -0.30973 0.05217 -0.16372 -0.34082 3 2PX -0.01701 0.28988 -0.28120 0.31358 0.28289 4 2PY 0.04726 -0.11975 0.35793 -0.17367 0.47496 5 2PZ -0.03143 0.01809 -0.01021 0.05437 0.02928 6 3S -0.29110 -0.48555 0.92153 -0.51416 -3.92619 7 3PX 0.10014 0.39467 -0.85550 0.17652 1.19219 8 3PY 0.16731 0.05306 -0.11730 -0.17569 1.77840 9 3PZ 0.04061 0.04236 -0.01870 0.01581 0.09860 10 4XX 0.10918 -0.34824 0.48259 -0.09628 0.09603 11 4YY -0.06165 0.14189 -0.56384 -0.05139 -0.79804 12 4ZZ -0.06359 0.35055 -0.07262 0.17411 0.78886 13 4XY -0.01047 -0.05822 -0.13833 0.32854 -0.19454 14 4XZ -0.42909 -0.05342 0.02716 -0.07166 -0.07194 15 4YZ 0.58460 -0.01137 -0.08826 0.06568 -0.00023 16 2 C 1S -0.00311 0.03437 0.01296 0.02267 -0.09742 17 2S -0.02854 -0.30987 -0.05257 -0.16060 0.34249 18 2PX 0.01732 0.28977 0.28123 0.31071 -0.28624 19 2PY 0.04750 0.11990 0.35829 0.17833 0.47313 20 2PZ 0.03136 0.01808 0.01026 0.05414 -0.02989 21 3S 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0.73059 56 3PX 0.00000 0.13997 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21210 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.29543 0.00000 59 4XX 0.00164 0.00000 0.00000 0.00000 0.00146 60 4YY -0.00421 0.00000 0.00000 0.00000 -0.01156 61 4ZZ -0.00580 0.00000 0.00000 0.00000 -0.00790 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.00001 -0.00009 -0.00021 -0.00001 0.00082 66 2S 0.00018 0.00486 0.01228 0.00033 -0.01383 67 2PX 0.00443 0.00360 0.02063 0.00038 0.00618 68 2PY 0.00802 0.01928 0.02312 0.00101 0.00757 69 2PZ 0.00023 0.00045 0.00114 -0.00013 0.00028 70 3S -0.01612 0.00294 0.00984 0.00015 -0.05943 71 3PX -0.00176 -0.00124 0.00765 -0.00001 -0.00507 72 3PY 0.00060 0.00878 0.00078 0.00065 -0.00333 73 3PZ 0.00005 0.00011 0.00041 0.00836 -0.00001 74 4XX -0.00016 -0.00038 0.00130 0.00009 -0.00168 75 4YY 0.00197 0.00279 -0.00048 0.00028 0.00609 76 4ZZ -0.00018 -0.00023 -0.00028 0.00010 -0.00141 77 4XY 0.00188 0.00068 0.00439 0.00021 0.00142 78 4XZ 0.00006 0.00003 0.00018 0.00100 0.00006 79 4YZ 0.00014 0.00019 0.00028 0.00129 0.00016 80 8 H 1S -0.00005 -0.00011 -0.00004 -0.00006 -0.00200 81 2S -0.00105 -0.00199 -0.00111 -0.00177 -0.00488 82 9 H 1S -0.00004 -0.00006 -0.00003 -0.00020 -0.00156 83 2S -0.00033 -0.00117 -0.00103 -0.00632 -0.00156 56 57 58 59 60 56 3PX 0.14720 57 3PY 0.00000 0.27084 58 3PZ 0.00000 0.00000 0.42635 59 4XX 0.00000 0.00000 0.00000 0.00097 60 4YY 0.00000 0.00000 0.00000 -0.00013 0.00295 61 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00010 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.00064 -0.00294 -0.00006 -0.00001 -0.00016 66 2S 0.00641 0.02878 0.00072 0.00002 0.00277 67 2PX -0.00097 0.02791 0.00042 -0.00056 0.00350 68 2PY 0.01985 0.01969 0.00139 -0.00033 0.00192 69 2PZ 0.00052 0.00170 -0.00479 0.00004 0.00021 70 3S 0.00184 0.02170 0.00013 0.00024 0.00283 71 3PX -0.00384 0.01189 -0.00024 -0.00073 0.00157 72 3PY 0.01162 -0.00006 0.00112 -0.00018 0.00030 73 3PZ 0.00005 0.00071 0.02067 0.00002 0.00008 74 4XX -0.00102 0.00263 0.00021 0.00001 0.00022 75 4YY 0.00382 -0.00077 0.00051 -0.00019 -0.00006 76 4ZZ -0.00113 -0.00140 -0.00017 0.00003 -0.00007 77 4XY -0.00001 0.00183 0.00014 0.00000 0.00030 78 4XZ 0.00000 0.00011 0.00203 -0.00001 0.00003 79 4YZ 0.00010 0.00012 0.00240 0.00000 0.00002 80 8 H 1S -0.00197 -0.00049 -0.00159 0.00008 0.00000 81 2S -0.00507 -0.00318 -0.00757 0.00057 -0.00024 82 9 H 1S -0.00137 -0.00061 -0.00518 0.00001 0.00000 83 2S -0.00406 -0.00345 -0.02712 0.00008 -0.00024 61 62 63 64 65 61 4ZZ 0.00069 62 4XY 0.00000 0.00164 63 4XZ 0.00000 0.00000 0.00061 64 4YZ 0.00000 0.00000 0.00000 0.00148 65 7 C 1S 0.00000 -0.00012 0.00000 -0.00001 2.04975 66 2S -0.00015 0.00149 0.00004 0.00012 -0.01428 67 2PX -0.00021 0.00009 0.00002 0.00016 0.00000 68 2PY -0.00019 0.00104 0.00005 0.00017 0.00000 69 2PZ 0.00002 0.00008 0.00054 0.00070 0.00000 70 3S 0.00012 0.00049 0.00002 0.00004 -0.02758 71 3PX -0.00002 -0.00001 0.00000 0.00002 0.00000 72 3PY 0.00020 0.00009 0.00001 0.00001 0.00000 73 3PZ -0.00005 0.00001 0.00016 0.00060 0.00000 74 4XX -0.00001 -0.00007 -0.00001 0.00001 -0.00137 75 4YY -0.00002 0.00019 0.00000 0.00001 -0.00104 76 4ZZ 0.00001 -0.00003 0.00000 0.00001 -0.00144 77 4XY -0.00004 0.00000 0.00000 0.00004 0.00000 78 4XZ 0.00000 0.00000 -0.00003 0.00008 0.00000 79 4YZ 0.00001 0.00001 -0.00006 0.00011 0.00000 80 8 H 1S 0.00000 0.00003 0.00003 0.00001 -0.00195 81 2S 0.00003 -0.00002 0.00011 -0.00002 -0.00124 82 9 H 1S 0.00001 0.00001 0.00006 0.00001 -0.00182 83 2S 0.00006 -0.00003 0.00018 -0.00013 -0.00085 66 67 68 69 70 66 2S 0.34356 67 2PX 0.00000 0.38752 68 2PY 0.00000 0.00000 0.29291 69 2PZ 0.00000 0.00000 0.00000 0.46483 70 3S 0.21060 0.00000 0.00000 0.00000 0.22940 71 3PX 0.00000 0.07927 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.04055 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08918 0.00000 74 4XX -0.00040 0.00000 0.00000 0.00000 -0.00018 75 4YY -0.00720 0.00000 0.00000 0.00000 -0.00808 76 4ZZ 0.00030 0.00000 0.00000 0.00000 0.00370 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03446 0.05301 0.00000 0.04961 0.03981 81 2S 0.01858 0.02797 0.00000 0.03122 0.02224 82 9 H 1S 0.03188 0.01060 0.00000 0.08863 0.04368 83 2S 0.01299 0.00506 0.00000 0.05657 0.02816 71 72 73 74 75 71 3PX 0.05576 72 3PY 0.00000 0.02629 73 3PZ 0.00000 0.00000 0.06715 74 4XX 0.00000 0.00000 0.00000 0.00180 75 4YY 0.00000 0.00000 0.00000 -0.00029 0.00351 76 4ZZ 0.00000 0.00000 0.00000 -0.00006 -0.00062 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03038 0.00000 0.01904 0.00192 -0.00135 81 2S 0.02507 0.00000 0.01475 0.00264 -0.00206 82 9 H 1S 0.00525 0.00000 0.03705 -0.00097 -0.00150 83 2S 0.00241 0.00000 0.02412 -0.00237 -0.00364 76 77 78 79 80 76 4ZZ 0.00232 77 4XY 0.00000 0.00343 78 4XZ 0.00000 0.00000 0.00287 79 4YZ 0.00000 0.00000 0.00000 0.00163 80 8 H 1S 0.00047 0.00000 0.00545 0.00000 0.22296 81 2S -0.00077 0.00000 0.00135 0.00000 0.11017 82 9 H 1S 0.00651 0.00000 0.00267 0.00000 -0.00069 83 2S 0.00686 0.00000 0.00090 0.00000 -0.01208 81 82 83 81 2S 0.15052 82 9 H 1S -0.01116 0.22359 83 2S -0.04323 0.12285 0.20426 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70772 3 2PX 0.62528 4 2PY 0.77087 5 2PZ 0.64307 6 3S 0.44919 7 3PX 0.11661 8 3PY 0.16225 9 3PZ 0.43853 10 4XX 0.01372 11 4YY 0.00878 12 4ZZ -0.02627 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00898 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62549 19 2PY 0.77076 20 2PZ 0.64306 21 3S 0.44913 22 3PX 0.11661 23 3PY 0.16226 24 3PZ 0.43849 25 4XX 0.01375 26 4YY 0.00875 27 4ZZ -0.02628 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00899 31 3 H 1S 0.52713 32 2S 0.30799 33 4 H 1S 0.52713 34 2S 0.30799 35 5 O 1S 1.99238 36 2S 0.90236 37 2PX 0.81760 38 2PY 0.96225 39 2PZ 1.13067 40 3S 1.00045 41 3PX 0.40394 42 3PY 0.56002 43 3PZ 0.68744 44 4XX 0.01031 45 4YY -0.00008 46 4ZZ -0.01418 47 4XY 0.01075 48 4XZ 0.00485 49 4YZ 0.00406 50 6 O 1S 1.99238 51 2S 0.90234 52 2PX 0.81755 53 2PY 0.96239 54 2PZ 1.13067 55 3S 1.00039 56 3PX 0.40379 57 3PY 0.56011 58 3PZ 0.68737 59 4XX 0.01031 60 4YY -0.00009 61 4ZZ -0.01418 62 4XY 0.01076 63 4XZ 0.00485 64 4YZ 0.00407 65 7 C 1S 1.99194 66 2S 0.71048 67 2PX 0.67245 68 2PY 0.53052 69 2PZ 0.78015 70 3S 0.45818 71 3PX 0.18276 72 3PY 0.09872 73 3PZ 0.29814 74 4XX 0.00605 75 4YY 0.00369 76 4ZZ 0.00866 77 4XY 0.02470 78 4XZ 0.02014 79 4YZ 0.01137 80 8 H 1S 0.53976 81 2S 0.30160 82 9 H 1S 0.53984 83 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824494 0.629389 0.372565 -0.041776 0.249819 -0.046070 2 C 0.629389 4.824443 -0.041765 0.372566 -0.046065 0.249850 3 H 0.372565 -0.041765 0.529443 0.000920 -0.034844 0.002673 4 H -0.041776 0.372566 0.000920 0.529447 0.002674 -0.034838 5 O 0.249819 -0.046065 -0.034844 0.002674 8.165854 -0.042665 6 O -0.046070 0.249850 0.002673 -0.034838 -0.042665 8.165691 7 C -0.060663 -0.060663 0.006379 0.006377 0.264401 0.264437 8 H 0.004579 0.004574 -0.000198 -0.000197 -0.032371 -0.032291 9 H 0.007455 0.007461 -0.000052 -0.000053 -0.053991 -0.054065 7 8 9 1 C -0.060663 0.004579 0.007455 2 C -0.060663 0.004574 0.007461 3 H 0.006379 -0.000198 -0.000052 4 H 0.006377 -0.000197 -0.000053 5 O 0.264401 -0.032371 -0.053991 6 O 0.264437 -0.032291 -0.054065 7 C 4.654891 0.370603 0.352191 8 H 0.370603 0.593824 -0.067168 9 H 0.352191 -0.067168 0.673557 Mulliken charges: 1 1 C 0.060209 2 C 0.060210 3 H 0.164878 4 H 0.164880 5 O -0.472811 6 O -0.472723 7 C 0.202047 8 H 0.158645 9 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225087 2 C 0.225090 5 O -0.472811 6 O -0.472723 7 C 0.495356 APT charges: 1 1 C 0.237513 2 C 0.237732 3 H 0.082522 4 H 0.082501 5 O -0.633372 6 O -0.633421 7 C 0.770199 8 H -0.046490 9 H -0.097184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320035 2 C 0.320233 5 O -0.633372 6 O -0.633421 7 C 0.626525 Electronic spatial extent (au): = 296.4666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5950 Y= -0.0001 Z= 0.3842 Tot= 0.7082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0509 YY= -30.8527 ZZ= -29.5561 XY= 0.0026 XZ= 0.0991 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7691 YY= -3.0328 ZZ= -1.7362 XY= 0.0026 XZ= 0.0991 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0992 YYY= 0.0075 ZZZ= -0.8295 XYY= 6.3121 XXY= -0.0039 XXZ= -0.3960 XZZ= -3.2744 YZZ= -0.0015 YYZ= 0.3607 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7443 YYYY= -155.0420 ZZZZ= -35.1513 XXXY= -0.0118 XXXZ= 3.0153 YYYX= 0.0107 YYYZ= -0.0006 ZZZX= -0.1099 ZZZY= -0.0005 XXYY= -46.7653 XXZZ= -36.6594 YYZZ= -32.2955 XXYZ= -0.0021 YYXZ= 0.0857 ZZXY= -0.0012 N-N= 1.776555102668D+02 E-N=-9.803166369827D+02 KE= 2.647879151049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176768 29.027001 2 O -19.176730 29.027031 3 O -10.292814 15.888545 4 O -10.235199 15.873858 5 O -10.234298 15.887500 6 O -1.109274 2.289747 7 O -1.013616 2.786227 8 O -0.769500 1.767352 9 O -0.650036 1.926373 10 O -0.613172 1.765048 11 O -0.539380 1.341537 12 O -0.505098 1.277203 13 O -0.452041 1.631070 14 O -0.441436 1.750111 15 O -0.388781 2.034767 16 O -0.367009 2.412521 17 O -0.352468 1.370175 18 O -0.337771 2.361744 19 O -0.195886 1.976149 20 V 0.037979 1.654452 21 V 0.115583 1.811184 22 V 0.119241 1.063823 23 V 0.130479 1.308915 24 V 0.141220 1.845416 25 V 0.166461 1.452772 26 V 0.166798 1.212484 27 V 0.194691 2.514403 28 V 0.324235 1.769842 29 V 0.391455 2.410792 30 V 0.482818 1.804041 31 V 0.518139 2.097508 32 V 0.533118 2.403571 33 V 0.545178 2.660589 34 V 0.580552 1.855420 35 V 0.604250 2.567934 36 V 0.622922 2.167758 37 V 0.668656 2.012455 38 V 0.729638 2.129698 39 V 0.809685 2.682209 40 V 0.827910 2.796557 41 V 0.832295 2.632989 42 V 0.868371 2.432871 43 V 0.898962 2.691589 44 V 0.960249 3.304690 45 V 1.006876 2.494725 46 V 1.034369 2.499751 47 V 1.057584 3.080874 48 V 1.059344 2.787395 49 V 1.153406 2.736996 50 V 1.213402 2.663673 51 V 1.287701 3.090035 52 V 1.394059 2.491822 53 V 1.441341 2.704951 54 V 1.453756 2.736531 55 V 1.518276 2.852439 56 V 1.571437 2.712047 57 V 1.685305 2.816290 58 V 1.716295 2.746675 59 V 1.861417 3.320173 60 V 1.911443 3.620613 61 V 1.936868 3.619327 62 V 1.979442 3.839189 63 V 1.993015 3.552443 64 V 2.063579 3.606731 65 V 2.142829 3.557746 66 V 2.187229 3.888267 67 V 2.242533 3.531700 68 V 2.267046 3.590512 69 V 2.377760 3.636676 70 V 2.420612 3.728472 71 V 2.522883 3.776140 72 V 2.551136 4.350457 73 V 2.689367 4.423012 74 V 2.716178 4.284913 75 V 2.728685 4.877133 76 V 2.868425 4.608535 77 V 2.904350 4.699262 78 V 3.102561 4.777581 79 V 3.911629 10.626804 80 V 4.028767 11.033929 81 V 4.145899 10.299037 82 V 4.293941 10.139074 83 V 4.337382 10.004574 Total kinetic energy from orbitals= 2.647879151049D+02 Exact polarizability: 40.135 0.000 37.502 -0.077 -0.005 22.087 Approx polarizability: 51.838 -0.006 68.291 0.483 -0.008 30.546 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 --- 0.0007 0.0008 0.0010 3.7859 6.7784 9.2103 Low frequencies --- 150.6608 509.7384 715.7047 Diagonal vibrational polarizability: 4.9543044 3.8908269 16.8915740 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 -- 150.6605 509.7384 715.7047 Red. masses -- 2.6213 4.5543 1.4466 Frc consts -- 0.0351 0.6972 0.4366 IR Inten -- 11.2829 0.1335 44.1162 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 1 -0.03 0.00 0.21 -0.03 0.01 0.58 0.01 0.05 -0.69 4 1 -0.03 0.00 0.21 0.03 0.01 -0.58 0.01 -0.05 -0.69 5 8 -0.01 -0.02 -0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 6 8 -0.01 0.02 -0.18 0.01 -0.03 0.18 0.00 0.09 -0.02 7 6 0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 -0.01 8 1 -0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 9 1 0.55 0.00 0.37 0.00 0.13 0.00 -0.07 0.00 -0.01 4 5 6 A A A Frequencies -- 724.8415 780.3235 885.3903 Red. masses -- 3.6273 1.2716 8.1904 Frc consts -- 1.1228 0.4562 3.7829 IR Inten -- 13.1464 0.2010 15.9587 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 1 0.13 -0.21 -0.53 -0.06 0.01 0.70 0.20 0.34 0.16 4 1 0.13 0.22 -0.53 0.06 0.01 -0.70 -0.20 0.34 -0.16 5 8 0.01 0.26 0.00 -0.01 0.00 -0.01 0.28 -0.18 0.00 6 8 0.01 -0.26 0.00 0.01 0.00 0.01 -0.28 -0.18 0.00 7 6 0.13 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 8 1 0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 9 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 944.0540 1008.8688 1023.6999 Red. masses -- 3.4625 4.6571 5.4102 Frc consts -- 1.8181 2.7927 3.3405 IR Inten -- 91.0076 15.6288 15.6623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 0.32 0.03 -0.01 0.22 0.00 0.02 2 6 0.05 0.03 0.02 -0.32 0.03 0.01 0.22 0.00 0.02 3 1 -0.33 0.32 -0.10 0.50 -0.16 -0.01 0.32 -0.08 -0.01 4 1 0.33 0.32 0.10 -0.49 -0.16 0.01 0.33 0.08 -0.01 5 8 -0.02 -0.19 0.04 -0.19 -0.05 0.00 0.01 0.17 -0.07 6 8 0.02 -0.19 -0.04 0.19 -0.05 0.00 0.01 -0.17 -0.07 7 6 0.00 0.34 0.00 0.00 0.14 0.00 -0.45 0.00 0.12 8 1 0.00 0.58 0.00 0.00 -0.11 0.00 -0.39 0.00 0.05 9 1 0.00 0.18 0.00 0.00 -0.38 0.00 -0.49 0.00 0.08 10 11 12 A A A Frequencies -- 1121.0558 1166.9900 1205.6407 Red. masses -- 1.7703 1.5616 2.3183 Frc consts -- 1.3108 1.2530 1.9855 IR Inten -- 34.4073 14.4922 171.2292 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 1 -0.31 0.54 -0.03 0.13 -0.20 0.03 -0.50 0.43 -0.04 4 1 -0.31 -0.54 -0.03 0.13 0.20 0.03 -0.50 -0.44 -0.04 5 8 -0.08 0.04 0.02 0.04 -0.03 0.05 0.17 0.02 0.00 6 8 -0.09 -0.04 0.02 0.04 0.03 0.05 0.17 -0.02 0.00 7 6 0.04 0.00 -0.09 -0.09 0.00 -0.16 -0.12 0.00 0.03 8 1 -0.19 0.00 0.16 -0.60 0.00 0.37 -0.10 0.01 0.02 9 1 0.32 0.00 0.01 0.58 0.00 0.09 -0.05 -0.01 0.05 13 14 15 A A A Frequencies -- 1220.2799 1315.4223 1466.7150 Red. masses -- 1.0783 1.2802 1.3627 Frc consts -- 0.9460 1.3051 1.7272 IR Inten -- 0.7536 2.4540 8.3129 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 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 4 1 -0.06 -0.09 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 5 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 6 8 0.01 0.02 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 9 1 0.00 -0.63 0.00 0.00 0.44 0.00 0.00 0.71 0.00 16 17 18 A A A Frequencies -- 1567.7467 1702.5327 2974.5468 Red. masses -- 1.1055 5.8117 1.0724 Frc consts -- 1.6008 9.9254 5.5907 IR Inten -- 7.3151 29.6264 125.7980 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 1 -0.01 0.00 0.00 0.52 -0.04 0.05 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.52 0.04 0.05 0.00 0.00 0.00 5 8 0.01 0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 7 6 0.09 0.00 -0.02 -0.03 0.00 -0.01 -0.04 0.00 0.07 8 1 -0.45 0.00 0.54 -0.07 0.00 0.03 0.12 0.00 0.13 9 1 -0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 -0.92 19 20 21 A A A Frequencies -- 3114.4102 3300.7964 3326.1746 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2731 6.9875 7.2551 IR Inten -- 50.6343 1.4628 1.5939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 0.05 0.00 3 1 -0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 4 1 -0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 201.63956 210.81123 397.33188 X -0.00092 0.99999 -0.00423 Y 1.00000 0.00092 -0.00003 Z 0.00002 0.00423 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42955 0.41086 0.21799 Rotational constants (GHZ): 8.95033 8.56093 4.54215 Zero-point vibrational energy 180789.2 (Joules/Mol) 43.20965 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.77 733.40 1029.74 1042.88 1122.71 (Kelvin) 1273.88 1358.28 1451.54 1472.87 1612.95 1679.04 1734.65 1755.71 1892.60 2110.27 2255.64 2449.56 4279.70 4480.94 4749.10 4785.62 Zero-point correction= 0.068859 (Hartree/Particle) Thermal correction to Energy= 0.073112 Thermal correction to Enthalpy= 0.074057 Thermal correction to Gibbs Free Energy= 0.041822 Sum of electronic and zero-point Energies= -267.041620 Sum of electronic and thermal Energies= -267.037366 Sum of electronic and thermal Enthalpies= -267.036422 Sum of electronic and thermal Free Energies= -267.068657 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.244 67.843 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 4.764 Vibration 1 0.618 1.902 2.664 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.579611D-19 -19.236863 -44.294515 Total V=0 0.272895D+13 12.435995 28.634936 Vib (Bot) 0.518601D-31 -31.285166 -72.036758 Vib (Bot) 1 0.134561D+01 0.128919 0.296847 Vib (Bot) 2 0.319629D+00 -0.495354 -1.140594 Vib (V=0) 0.244170D+01 0.387692 0.892694 Vib (V=0) 1 0.193550D+01 0.286794 0.660367 Vib (V=0) 2 0.109343D+01 0.038792 0.089322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465219D+05 4.667658 10.747679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164812 0.000088185 0.000004066 2 6 -0.000008307 0.000003779 -0.000021973 3 1 0.000057577 -0.000079417 0.000015622 4 1 0.000022226 0.000044180 0.000003723 5 8 0.000101429 -0.000057357 0.000044590 6 8 -0.000028108 -0.000016325 -0.000027908 7 6 -0.000024005 0.000075290 -0.000061198 8 1 0.000012405 -0.000095461 -0.000008092 9 1 0.000031596 0.000037126 0.000051171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164812 RMS 0.000057596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109925 RMS 0.000043143 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 --- 0.00274 0.01130 0.02190 0.03490 0.08376 Eigenvalues --- 0.09252 0.10350 0.10676 0.11507 0.12083 Eigenvalues --- 0.20758 0.26507 0.26671 0.29232 0.32174 Eigenvalues --- 0.34972 0.37903 0.38481 0.38964 0.42455 Eigenvalues --- 0.58837 Angle between quadratic step and forces= 69.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00118375 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51355 -0.00005 0.00000 -0.00001 -0.00001 2.51355 R2 2.03788 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R3 2.62593 -0.00010 0.00000 -0.00033 -0.00033 2.62560 R4 2.03790 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R5 2.62557 -0.00001 0.00000 0.00003 0.00003 2.62560 R6 2.69852 0.00000 0.00000 -0.00003 -0.00003 2.69849 R7 2.69847 -0.00001 0.00000 0.00003 0.00003 2.69849 R8 2.06632 0.00000 0.00000 -0.00012 -0.00012 2.06620 R9 2.08601 0.00004 0.00000 0.00015 0.00015 2.08616 A1 2.31466 -0.00011 0.00000 -0.00108 -0.00108 2.31358 A2 1.92799 0.00002 0.00000 0.00008 0.00008 1.92806 A3 2.03963 0.00009 0.00000 0.00099 0.00099 2.04062 A4 2.31407 -0.00006 0.00000 -0.00049 -0.00049 2.31358 A5 1.92813 0.00002 0.00000 -0.00007 -0.00007 1.92806 A6 2.04006 0.00004 0.00000 0.00056 0.00056 2.04062 A7 1.81662 -0.00001 0.00000 -0.00041 -0.00042 1.81620 A8 1.81668 -0.00004 0.00000 -0.00048 -0.00048 1.81620 A9 1.87477 0.00001 0.00000 -0.00006 -0.00006 1.87472 A10 1.91520 0.00009 0.00000 0.00074 0.00074 1.91594 A11 1.91079 -0.00006 0.00000 -0.00060 -0.00060 1.91019 A12 1.91658 -0.00009 0.00000 -0.00064 -0.00064 1.91594 A13 1.91017 0.00002 0.00000 0.00002 0.00002 1.91019 A14 1.93531 0.00003 0.00000 0.00052 0.00052 1.93583 D1 0.00006 0.00001 0.00000 -0.00006 -0.00006 0.00000 D2 -3.09278 -0.00002 0.00000 -0.00002 -0.00002 -3.09280 D3 3.09304 0.00000 0.00000 -0.00024 -0.00024 3.09281 D4 0.00020 -0.00003 0.00000 -0.00020 -0.00020 0.00000 D5 0.19674 0.00002 0.00000 0.00165 0.00165 0.19840 D6 -2.98494 0.00001 0.00000 0.00145 0.00145 -2.98349 D7 -0.19706 0.00002 0.00000 -0.00134 -0.00134 -0.19840 D8 2.98477 0.00001 0.00000 -0.00128 -0.00128 2.98349 D9 -0.31476 -0.00001 0.00000 -0.00249 -0.00249 -0.31725 D10 -2.39755 0.00004 0.00000 -0.00210 -0.00210 -2.39965 D11 1.75787 -0.00001 0.00000 -0.00283 -0.00283 1.75504 D12 0.31489 -0.00002 0.00000 0.00236 0.00236 0.31725 D13 2.39679 0.00005 0.00000 0.00286 0.00286 2.39965 D14 -1.75815 0.00004 0.00000 0.00311 0.00311 -1.75504 Item Value Threshold Converged? 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:11:17 2018.