Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4060. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-21-dioxole-631 -displacement2.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 0.98771 0.66438 -0.04993 C 0.98779 -0.66423 -0.04996 C -1.15116 -0.00007 -0.09486 O -0.3095 1.1569 0.09478 H 1.78153 1.39412 -0.09983 H 1.78177 -1.39379 -0.09993 H -1.57981 -0.00022 -1.14146 O -0.30928 -1.15697 0.0949 H -1.9792 -0.0001 0.66219 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) 1.3951 estimate D2E/DX2 ! ! R3 R(1,5) 1.0794 estimate D2E/DX2 ! ! R4 R(2,6) 1.0794 estimate D2E/DX2 ! ! R5 R(2,8) 1.3951 estimate D2E/DX2 ! ! R6 R(3,4) 1.4432 estimate D2E/DX2 ! ! R7 R(3,7) 1.131 estimate D2E/DX2 ! ! R8 R(3,8) 1.4433 estimate D2E/DX2 ! ! R9 R(3,9) 1.1219 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.6772 estimate D2E/DX2 ! ! A2 A(2,1,5) 132.5315 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.7397 estimate D2E/DX2 ! ! A4 A(1,2,6) 132.5259 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.6801 estimate D2E/DX2 ! ! A6 A(6,2,8) 116.7422 estimate D2E/DX2 ! ! A7 A(4,3,7) 110.0429 estimate D2E/DX2 ! ! A8 A(4,3,8) 106.5666 estimate D2E/DX2 ! ! A9 A(4,3,9) 109.9844 estimate D2E/DX2 ! ! A10 A(7,3,8) 110.0369 estimate D2E/DX2 ! ! A11 A(7,3,9) 110.1635 estimate D2E/DX2 ! ! A12 A(8,3,9) 109.9841 estimate D2E/DX2 ! ! A13 A(1,4,3) 104.218 estimate D2E/DX2 ! ! A14 A(2,8,3) 104.2147 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -177.2352 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -0.0079 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.0019 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 177.2255 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -11.6184 estimate D2E/DX2 ! ! D6 D(5,1,4,3) 170.6642 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 11.6297 estimate D2E/DX2 ! ! D8 D(6,2,8,3) -170.6581 estimate D2E/DX2 ! ! D9 D(7,3,4,1) -100.9 estimate D2E/DX2 ! ! D10 D(8,3,4,1) 18.3772 estimate D2E/DX2 ! ! D11 D(9,3,4,1) 137.5594 estimate D2E/DX2 ! ! D12 D(4,3,8,2) -18.3813 estimate D2E/DX2 ! ! D13 D(7,3,8,2) 100.8998 estimate D2E/DX2 ! ! D14 D(9,3,8,2) -137.5637 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 0.987705 0.664378 -0.049925 2 6 0 0.987785 -0.664225 -0.049957 3 6 0 -1.151161 -0.000068 -0.094855 4 8 0 -0.309500 1.156904 0.094782 5 1 0 1.781529 1.394115 -0.099828 6 1 0 1.781773 -1.393792 -0.099926 7 1 0 -1.579806 -0.000216 -1.141457 8 8 0 -0.309283 -1.156969 0.094898 9 1 0 -1.979198 -0.000097 0.662187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.240146 2.240136 0.000000 4 O 1.395085 2.240627 1.443239 0.000000 5 H 1.079427 2.206645 3.247221 2.113420 0.000000 6 H 2.206606 1.079436 3.247244 3.304146 2.787907 7 H 2.867968 2.867892 1.130978 2.116811 3.785198 8 O 2.240638 1.395050 1.443324 2.313873 3.304155 9 H 3.122682 3.122692 1.121944 2.109145 4.082593 6 7 8 9 6 H 0.000000 7 H 3.785110 0.000000 8 O 2.113423 2.116809 0.000000 9 H 4.082659 1.847335 2.109214 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 -0.988014 0.664383 0.032897 2 6 0 -0.988101 -0.664220 0.032961 3 6 0 1.150394 -0.000071 0.095871 4 8 0 0.310367 1.156900 -0.100883 5 1 0 -1.782227 1.394125 0.076088 6 1 0 -1.782485 -1.393782 0.076254 7 1 0 1.570201 -0.000195 1.146049 8 8 0 0.310140 -1.156973 -0.100943 9 1 0 1.984783 -0.000122 -0.654164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7935229 8.4868719 4.4892334 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.867076416908 1.255502588869 0.062165799860 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 -1.867076416908 1.255502588869 0.062165799860 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 -1.867076416908 1.255502588869 0.062165799860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.867076416908 1.255502588869 0.062165799860 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.867239615679 -1.255193217472 0.062287822957 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 -1.867239615679 -1.255193217472 0.062287822957 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 -1.867239615679 -1.255193217472 0.062287822957 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.867239615679 -1.255193217472 0.062287822957 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.173929490436 -0.000133939317 0.181170382231 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 2.173929490436 -0.000133939317 0.181170382231 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 2.173929490436 -0.000133939317 0.181170382231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.173929490436 -0.000133939317 0.181170382231 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.586508038199 2.186224261846 -0.190640719820 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 O4 Shell 14 SP 3 bf 47 - 50 0.586508038199 2.186224261846 -0.190640719820 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 O4 Shell 15 SP 1 bf 51 - 54 0.586508038199 2.186224261846 -0.190640719820 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.586508038199 2.186224261846 -0.190640719820 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.367921675798 2.634514595059 0.143785829715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.367921675798 2.634514595059 0.143785829715 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.368408479209 -2.633866110532 0.144098966972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.368408479209 -2.633866110532 0.144098966972 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.967250660725 -0.000367595759 2.165719314541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.967250660725 -0.000367595759 2.165719314541 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 0.586079773385 -2.186362016716 -0.190753956107 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 0.586079773385 -2.186362016716 -0.190753956107 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 0.586079773385 -2.186362016716 -0.190753956107 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 0.586079773385 -2.186362016716 -0.190753956107 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.750696254514 -0.000231442291 -1.236190734102 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 3.750696254514 -0.000231442291 -1.236190734102 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 176.4682194992 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.109106105 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.17794 -19.17794 -10.30038 -10.23576 -10.23485 Alpha occ. eigenvalues -- -1.10252 -1.00941 -0.76695 -0.64830 -0.61008 Alpha occ. eigenvalues -- -0.53676 -0.49792 -0.45030 -0.44064 -0.38853 Alpha occ. eigenvalues -- -0.36535 -0.35146 -0.33573 -0.19764 Alpha virt. eigenvalues -- 0.03741 0.10960 0.11283 0.12714 0.13791 Alpha virt. eigenvalues -- 0.15771 0.16356 0.18775 0.32200 0.38943 Alpha virt. eigenvalues -- 0.48304 0.51728 0.53076 0.54077 0.58074 Alpha virt. eigenvalues -- 0.60463 0.62351 0.66920 0.72666 0.79298 Alpha virt. eigenvalues -- 0.81499 0.82829 0.86831 0.88843 0.95904 Alpha virt. eigenvalues -- 1.00592 1.03428 1.05876 1.06119 1.15104 Alpha virt. eigenvalues -- 1.20830 1.28649 1.39474 1.43927 1.45815 Alpha virt. eigenvalues -- 1.52123 1.57186 1.68376 1.71308 1.85105 Alpha virt. eigenvalues -- 1.90796 1.91452 1.95071 1.96696 2.03999 Alpha virt. eigenvalues -- 2.13627 2.17852 2.23583 2.26117 2.37039 Alpha virt. eigenvalues -- 2.40044 2.51636 2.54050 2.69247 2.69632 Alpha virt. eigenvalues -- 2.72619 2.85339 2.89950 3.09816 3.89514 Alpha virt. eigenvalues -- 4.01816 4.14109 4.28397 4.33697 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17794 -19.17794 -10.30038 -10.23576 -10.23485 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70135 0.70261 2 2S 0.00019 0.00019 -0.00034 0.03421 0.03498 3 2PX 0.00032 0.00015 0.00004 0.00075 0.00075 4 2PY 0.00010 0.00012 0.00015 0.00042 -0.00011 5 2PZ -0.00004 -0.00003 -0.00001 -0.00003 -0.00006 6 3S -0.00191 -0.00086 0.00053 -0.00468 -0.01155 7 3PX -0.00165 -0.00016 0.00110 -0.00018 0.00011 8 3PY -0.00023 -0.00046 -0.00077 -0.00013 0.00283 9 3PZ 0.00017 0.00007 0.00001 -0.00004 0.00001 10 4XX 0.00013 0.00004 0.00017 -0.00652 -0.00619 11 4YY 0.00014 -0.00004 -0.00001 -0.00658 -0.00628 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00695 -0.00679 13 4XY 0.00006 0.00010 -0.00002 0.00002 -0.00004 14 4XZ -0.00001 0.00000 0.00001 -0.00005 -0.00006 15 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00009 0.70227 -0.70169 17 2S -0.00012 0.00024 -0.00034 0.03426 -0.03493 18 2PX -0.00025 0.00025 0.00004 0.00075 -0.00075 19 2PY 0.00005 -0.00014 -0.00015 -0.00042 -0.00011 20 2PZ 0.00003 -0.00004 -0.00001 -0.00003 0.00006 21 3S 0.00153 -0.00143 0.00053 -0.00470 0.01154 22 3PX 0.00152 -0.00068 0.00110 -0.00018 -0.00011 23 3PY -0.00007 0.00051 0.00077 0.00012 0.00283 24 3PZ -0.00014 0.00012 0.00001 -0.00004 -0.00001 25 4XX -0.00011 0.00008 0.00017 -0.00653 0.00618 26 4YY -0.00014 0.00000 -0.00001 -0.00659 0.00627 27 4ZZ -0.00004 -0.00001 -0.00013 -0.00696 0.00678 28 4XY 0.00002 -0.00011 0.00002 -0.00002 -0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ -0.00001 0.00002 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00003 0.99308 0.00000 0.00000 32 2S 0.00005 0.00031 0.04825 -0.00046 0.00000 33 2PX -0.00004 -0.00025 -0.00100 -0.00014 0.00000 34 2PY 0.00040 -0.00007 0.00000 0.00000 -0.00001 35 2PZ -0.00002 -0.00009 -0.00015 -0.00008 0.00000 36 3S 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0.45071 0.00000 0.00000 73 3PX -0.00400 0.00000 0.00000 0.14002 0.00000 74 3PY -0.00315 0.00000 0.00000 0.00000 0.21265 75 3PZ -0.02561 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00007 -0.00060 0.00171 0.00000 0.00000 77 4YY -0.00022 -0.00043 -0.00416 0.00000 0.00000 78 4ZZ 0.00005 -0.00038 -0.00591 0.00000 0.00000 79 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00012 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.01138 0.00000 -0.00004 -0.00009 -0.00003 83 2S -0.04193 0.00006 -0.00097 -0.00189 -0.00105 71 72 73 74 75 71 2PZ 0.82252 72 3S 0.00000 0.73433 73 3PX 0.00000 0.00000 0.14783 74 3PY 0.00000 0.00000 0.00000 0.27262 75 3PZ 0.29451 0.00000 0.00000 0.00000 0.42440 76 4XX 0.00000 0.00144 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01143 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00813 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 -0.00179 -0.00184 -0.00054 -0.00142 83 2S -0.00164 -0.00478 -0.00500 -0.00322 -0.00714 76 77 78 79 80 76 4XX 0.00095 77 4YY -0.00011 0.00292 78 4ZZ 0.00002 -0.00009 0.00070 79 4XY 0.00000 0.00000 0.00000 0.00162 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00007 0.00000 0.00000 0.00002 0.00002 83 2S 0.00054 -0.00022 0.00004 -0.00002 0.00010 81 82 83 81 4YZ 0.00145 82 9 H 1S 0.00000 0.21902 83 2S -0.00002 0.11085 0.15338 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70792 3 2PX 0.62313 4 2PY 0.77060 5 2PZ 0.64283 6 3S 0.44977 7 3PX 0.11722 8 3PY 0.16214 9 3PZ 0.43777 10 4XX 0.01337 11 4YY 0.00876 12 4ZZ -0.02622 13 4XY 0.02029 14 4XZ 0.00875 15 4YZ 0.00898 16 2 C 1S 1.99165 17 2S 0.70791 18 2PX 0.62318 19 2PY 0.77058 20 2PZ 0.64281 21 3S 0.44976 22 3PX 0.11723 23 3PY 0.16214 24 3PZ 0.43775 25 4XX 0.01337 26 4YY 0.00875 27 4ZZ -0.02622 28 4XY 0.02029 29 4XZ 0.00875 30 4YZ 0.00898 31 3 C 1S 1.99195 32 2S 0.70791 33 2PX 0.66146 34 2PY 0.52168 35 2PZ 0.76424 36 3S 0.48576 37 3PX 0.18787 38 3PY 0.10167 39 3PZ 0.30781 40 4XX 0.00611 41 4YY 0.00291 42 4ZZ 0.00765 43 4XY 0.02390 44 4XZ 0.01947 45 4YZ 0.01063 46 4 O 1S 1.99241 47 2S 0.90364 48 2PX 0.81333 49 2PY 0.95927 50 2PZ 1.12869 51 3S 1.00421 52 3PX 0.40588 53 3PY 0.56318 54 3PZ 0.68879 55 4XX 0.01038 56 4YY -0.00011 57 4ZZ -0.01441 58 4XY 0.01064 59 4XZ 0.00469 60 4YZ 0.00394 61 5 H 1S 0.52656 62 2S 0.30784 63 6 H 1S 0.52656 64 2S 0.30784 65 7 H 1S 0.52963 66 2S 0.33607 67 8 O 1S 1.99241 68 2S 0.90364 69 2PX 0.81331 70 2PY 0.95928 71 2PZ 1.12868 72 3S 1.00423 73 3PX 0.40586 74 3PY 0.56321 75 3PZ 0.68879 76 4XX 0.01038 77 4YY -0.00012 78 4ZZ -0.01441 79 4XY 0.01064 80 4XZ 0.00469 81 4YZ 0.00394 82 9 H 1S 0.52909 83 2S 0.31238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823712 0.627372 -0.058755 0.247644 0.372258 -0.041775 2 C 0.627372 4.823697 -0.058748 -0.044598 -0.041771 0.372260 3 C -0.058755 -0.058748 4.676337 0.259297 0.006141 0.006141 4 O 0.247644 -0.044598 0.259297 8.168201 -0.034598 0.002653 5 H 0.372258 -0.041771 0.006141 -0.034598 0.529052 0.000888 6 H -0.041775 0.372260 0.006141 0.002653 0.000888 0.529058 7 H 0.006886 0.006885 0.345761 -0.050443 -0.000047 -0.000047 8 O -0.044599 0.247646 0.259272 -0.042694 0.002653 -0.034598 9 H 0.004206 0.004207 0.365586 -0.030918 -0.000177 -0.000177 7 8 9 1 C 0.006886 -0.044599 0.004206 2 C 0.006885 0.247646 0.004207 3 C 0.345761 0.259272 0.365586 4 O -0.050443 -0.042694 -0.030918 5 H -0.000047 0.002653 -0.000177 6 H -0.000047 -0.034598 -0.000177 7 H 0.671598 -0.050440 -0.064451 8 O -0.050440 8.168229 -0.030912 9 H -0.064451 -0.030912 0.594103 Mulliken charges: 1 1 C 0.063049 2 C 0.063050 3 C 0.198968 4 O -0.474544 5 H 0.165603 6 H 0.165599 7 H 0.134298 8 O -0.474555 9 H 0.158532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228652 2 C 0.228649 3 C 0.491798 4 O -0.474544 8 O -0.474555 Electronic spatial extent (au): = 299.6911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5846 Y= 0.0002 Z= 0.4103 Tot= 0.7142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9137 YY= -30.9739 ZZ= -29.6212 XY= -0.0007 XZ= -0.0952 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9225 YY= -3.1376 ZZ= -1.7850 XY= -0.0007 XZ= -0.0952 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0268 YYY= 0.0021 ZZZ= -0.8291 XYY= -6.4656 XXY= -0.0011 XXZ= -0.3772 XZZ= 3.2524 YZZ= -0.0003 YYZ= 0.3615 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.3314 YYYY= -156.2169 ZZZZ= -35.7538 XXXY= 0.0015 XXXZ= -3.2050 YYYX= -0.0023 YYYZ= -0.0004 ZZZX= 0.1729 ZZZY= 0.0000 XXYY= -47.4541 XXZZ= -37.1612 YYZZ= -32.6003 XXYZ= -0.0005 YYXZ= -0.1269 ZZXY= 0.0003 N-N= 1.764682194992D+02 E-N=-9.778541920687D+02 KE= 2.646347980043D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177945 29.027455 2 O -19.177941 29.027703 3 O -10.300377 15.890583 4 O -10.235764 15.873900 5 O -10.234854 15.887713 6 O -1.102524 2.290715 7 O -1.009408 2.785349 8 O -0.766951 1.768245 9 O -0.648299 1.917524 10 O -0.610076 1.752058 11 O -0.536757 1.327901 12 O -0.497922 1.280068 13 O -0.450303 1.637308 14 O -0.440644 1.728985 15 O -0.388528 2.034164 16 O -0.365350 2.407453 17 O -0.351465 1.351822 18 O -0.335732 2.362652 19 O -0.197640 1.965801 20 V 0.037412 1.652970 21 V 0.109598 1.868745 22 V 0.112833 1.040605 23 V 0.127139 1.526800 24 V 0.137908 1.721245 25 V 0.157715 1.269821 26 V 0.163556 1.425731 27 V 0.187750 2.511787 28 V 0.322002 1.849116 29 V 0.389430 2.329565 30 V 0.483042 1.783162 31 V 0.517279 2.151908 32 V 0.530758 2.322142 33 V 0.540772 2.626511 34 V 0.580740 1.820892 35 V 0.604631 2.553917 36 V 0.623511 2.168629 37 V 0.669205 2.020420 38 V 0.726663 2.143263 39 V 0.792977 2.633583 40 V 0.814989 2.552692 41 V 0.828294 2.798729 42 V 0.868308 2.438925 43 V 0.888429 2.645294 44 V 0.959044 3.287591 45 V 1.005920 2.524957 46 V 1.034284 2.480580 47 V 1.058762 3.078752 48 V 1.061193 2.790175 49 V 1.151036 2.713688 50 V 1.208299 2.690188 51 V 1.286486 3.095853 52 V 1.394735 2.491516 53 V 1.439273 2.701482 54 V 1.458153 2.734519 55 V 1.521234 2.862725 56 V 1.571859 2.706382 57 V 1.683760 2.831854 58 V 1.713079 2.747974 59 V 1.851050 3.277907 60 V 1.907963 3.636620 61 V 1.914517 3.599218 62 V 1.950706 3.745095 63 V 1.966955 3.526491 64 V 2.039990 3.589203 65 V 2.136273 3.541190 66 V 2.178516 3.874522 67 V 2.235835 3.523692 68 V 2.261166 3.567844 69 V 2.370392 3.629043 70 V 2.400438 3.695366 71 V 2.516355 3.765560 72 V 2.540499 4.327541 73 V 2.692474 4.410078 74 V 2.696317 4.234560 75 V 2.726193 4.868533 76 V 2.853391 4.609679 77 V 2.899500 4.685823 78 V 3.098164 4.764681 79 V 3.895136 10.597051 80 V 4.018161 10.999756 81 V 4.141093 10.255907 82 V 4.283967 10.128262 83 V 4.336971 9.998975 Total kinetic energy from orbitals= 2.646347980043D+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 -0.004112948 0.002299203 0.000552804 2 6 -0.004082470 -0.002298762 0.000569175 3 6 -0.003975400 -0.000024859 0.001769171 4 8 -0.004047443 -0.008055807 -0.003069997 5 1 -0.000641994 -0.000403660 0.000046632 6 1 -0.000648112 0.000403230 0.000052282 7 1 0.007701952 0.000006310 0.014169336 8 8 -0.004075518 0.008076258 -0.003085019 9 1 0.013881933 -0.000001913 -0.011004384 ------------------------------------------------------------------- Cartesian Forces: Max 0.014169336 RMS 0.005513723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017670640 RMS 0.004944922 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 --- 0.01365 0.02239 0.02538 0.02811 0.07583 Eigenvalues --- 0.09942 0.11572 0.11887 0.15982 0.15989 Eigenvalues --- 0.22260 0.23235 0.30476 0.31367 0.36063 Eigenvalues --- 0.36064 0.36665 0.37835 0.43742 0.45928 Eigenvalues --- 0.56937 RFO step: Lambda=-2.78000020D-03 EMin= 1.36453466D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01978479 RMS(Int)= 0.00010619 Iteration 2 RMS(Cart)= 0.00009195 RMS(Int)= 0.00003660 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 0.00026 0.00000 0.00132 0.00128 2.51198 R2 2.63633 -0.00506 0.00000 -0.01042 -0.01043 2.62590 R3 2.03982 -0.00075 0.00000 -0.00206 -0.00206 2.03777 R4 2.03984 -0.00075 0.00000 -0.00207 -0.00207 2.03777 R5 2.63626 -0.00505 0.00000 -0.01039 -0.01040 2.62586 R6 2.72733 -0.01060 0.00000 -0.02798 -0.02795 2.69938 R7 2.13724 -0.01603 0.00000 -0.05213 -0.05213 2.08511 R8 2.72749 -0.01063 0.00000 -0.02805 -0.02802 2.69947 R9 2.12017 -0.01767 0.00000 -0.05584 -0.05584 2.06433 A1 1.93168 -0.00093 0.00000 -0.00073 -0.00081 1.93087 A2 2.31311 0.00063 0.00000 0.00132 0.00136 2.31447 A3 2.03749 0.00032 0.00000 -0.00046 -0.00042 2.03707 A4 2.31301 0.00064 0.00000 0.00136 0.00140 2.31441 A5 1.93173 -0.00094 0.00000 -0.00074 -0.00082 1.93091 A6 2.03754 0.00032 0.00000 -0.00048 -0.00044 2.03710 A7 1.92061 -0.00196 0.00000 -0.01231 -0.01228 1.90833 A8 1.85994 0.00557 0.00000 0.02163 0.02171 1.88164 A9 1.91959 -0.00160 0.00000 -0.00396 -0.00398 1.91561 A10 1.92051 -0.00195 0.00000 -0.01224 -0.01222 1.90829 A11 1.92272 0.00162 0.00000 0.01093 0.01091 1.93362 A12 1.91959 -0.00161 0.00000 -0.00401 -0.00402 1.91556 A13 1.81895 -0.00172 0.00000 -0.00712 -0.00714 1.81180 A14 1.81889 -0.00171 0.00000 -0.00708 -0.00710 1.81179 D1 -3.09334 -0.00041 0.00000 -0.00360 -0.00358 -3.09692 D2 -0.00014 0.00001 0.00000 0.00025 0.00025 0.00012 D3 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D4 3.09317 0.00042 0.00000 0.00382 0.00380 3.09697 D5 -0.20278 0.00089 0.00000 0.01087 0.01083 -0.19195 D6 2.97865 0.00054 0.00000 0.00787 0.00785 2.98650 D7 0.20298 -0.00090 0.00000 -0.01126 -0.01121 0.19176 D8 -2.97855 -0.00054 0.00000 -0.00802 -0.00799 -2.98654 D9 -1.76104 0.00005 0.00000 -0.00419 -0.00416 -1.76520 D10 0.32074 -0.00009 0.00000 -0.01289 -0.01296 0.30778 D11 2.40086 0.00036 0.00000 -0.00723 -0.00724 2.39363 D12 -0.32081 0.00009 0.00000 0.01303 0.01310 -0.30771 D13 1.76103 -0.00006 0.00000 0.00428 0.00426 1.76529 D14 -2.40094 -0.00036 0.00000 0.00734 0.00734 -2.39359 Item Value Threshold Converged? Maximum Force 0.017671 0.000450 NO RMS Force 0.004945 0.000300 NO Maximum Displacement 0.067549 0.001800 NO RMS Displacement 0.019774 0.001200 NO Predicted change in Energy=-1.403428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974729 0.664717 -0.050248 2 6 0 0.974830 -0.664565 -0.050177 3 6 0 -1.140727 -0.000074 -0.092440 4 8 0 -0.318539 1.154232 0.086589 5 1 0 1.766854 1.394807 -0.098431 6 1 0 1.767107 -1.394496 -0.098337 7 1 0 -1.552616 -0.000112 -1.116074 8 8 0 -0.318342 -1.154303 0.086558 9 1 0 -1.943452 -0.000177 0.648478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329282 0.000000 3 C 2.217855 2.217863 0.000000 4 O 1.389565 2.235963 1.428450 0.000000 5 H 1.078339 2.206953 3.224866 2.107362 0.000000 6 H 2.206928 1.078341 3.224894 3.298504 2.789302 7 H 2.822313 2.822342 1.103394 2.074091 3.741694 8 O 2.235974 1.389544 1.428497 2.308535 3.298519 9 H 3.073448 3.073419 1.092395 2.070923 4.033637 6 7 8 9 6 H 0.000000 7 H 3.741744 0.000000 8 O 2.107362 2.074106 0.000000 9 H 4.033622 1.807317 2.070928 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 -0.980419 0.664694 0.030225 2 6 0 -0.980485 -0.664589 0.030163 3 6 0 1.134607 -0.000042 0.090838 4 8 0 0.313978 1.154242 -0.095351 5 1 0 -1.772954 1.394763 0.071506 6 1 0 -1.773132 -1.394540 0.071429 7 1 0 1.537568 -0.000061 1.118019 8 8 0 0.313841 -1.154293 -0.095305 9 1 0 1.943752 -0.000128 -0.643063 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9779427 8.5316267 4.5389605 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 177.6415267438 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-21-dioxole-631-displacement2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000581 -0.000016 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110454503 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000403104 0.001590427 -0.000088028 2 6 0.000413863 -0.001588785 -0.000104230 3 6 -0.001976052 -0.000013535 -0.000819274 4 8 0.000556001 -0.001918811 0.000296545 5 1 0.000294653 -0.000199813 0.000040808 6 1 0.000291802 0.000197718 0.000040013 7 1 -0.000065961 -0.000000343 -0.000267680 8 8 0.000548598 0.001930765 0.000303177 9 1 -0.000466009 0.000002377 0.000598668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976052 RMS 0.000840805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920084 RMS 0.000611755 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-03 DEPred=-1.40D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 5.0454D-01 2.9294D-01 Trust test= 9.61D-01 RLast= 9.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01355 0.02237 0.02537 0.02811 0.07504 Eigenvalues --- 0.09865 0.11706 0.12022 0.15985 0.15989 Eigenvalues --- 0.22288 0.23688 0.30627 0.32646 0.36063 Eigenvalues --- 0.36065 0.36271 0.37880 0.43753 0.46172 Eigenvalues --- 0.56942 RFO step: Lambda=-4.96907172D-05 EMin= 1.35501053D-02 Quartic linear search produced a step of -0.04761. Iteration 1 RMS(Cart)= 0.00290627 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51198 0.00039 -0.00006 0.00071 0.00064 2.51262 R2 2.62590 0.00030 0.00050 -0.00009 0.00041 2.62631 R3 2.03777 0.00008 0.00010 0.00007 0.00017 2.03793 R4 2.03777 0.00008 0.00010 0.00007 0.00016 2.03793 R5 2.62586 0.00031 0.00050 -0.00008 0.00041 2.62627 R6 2.69938 0.00001 0.00133 -0.00188 -0.00055 2.69883 R7 2.08511 0.00027 0.00248 -0.00276 -0.00028 2.08483 R8 2.69947 0.00000 0.00133 -0.00192 -0.00058 2.69888 R9 2.06433 0.00075 0.00266 -0.00159 0.00107 2.06539 A1 1.93087 -0.00074 0.00004 -0.00309 -0.00305 1.92782 A2 2.31447 0.00001 -0.00006 -0.00054 -0.00061 2.31386 A3 2.03707 0.00072 0.00002 0.00351 0.00353 2.04060 A4 2.31441 0.00002 -0.00007 -0.00051 -0.00058 2.31383 A5 1.93091 -0.00074 0.00004 -0.00311 -0.00307 1.92784 A6 2.03710 0.00072 0.00002 0.00350 0.00352 2.04061 A7 1.90833 0.00049 0.00058 0.00153 0.00212 1.91044 A8 1.88164 -0.00192 -0.00103 -0.00724 -0.00828 1.87337 A9 1.91561 0.00042 0.00019 0.00038 0.00056 1.91618 A10 1.90829 0.00049 0.00058 0.00153 0.00211 1.91040 A11 1.93362 0.00005 -0.00052 0.00310 0.00258 1.93620 A12 1.91556 0.00042 0.00019 0.00042 0.00060 1.91617 A13 1.81180 0.00167 0.00034 0.00607 0.00641 1.81822 A14 1.81179 0.00168 0.00034 0.00607 0.00641 1.81820 D1 -3.09692 0.00017 0.00017 0.00333 0.00350 -3.09342 D2 0.00012 0.00000 -0.00001 -0.00014 -0.00015 -0.00004 D3 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D4 3.09697 -0.00017 -0.00018 -0.00342 -0.00360 3.09337 D5 -0.19195 -0.00023 -0.00052 -0.00252 -0.00304 -0.19499 D6 2.98650 -0.00007 -0.00037 0.00026 -0.00011 2.98639 D7 0.19176 0.00023 0.00053 0.00275 0.00328 0.19505 D8 -2.98654 0.00008 0.00038 -0.00019 0.00018 -2.98635 D9 -1.76520 0.00029 0.00020 0.00455 0.00475 -1.76045 D10 0.30778 0.00004 0.00062 0.00307 0.00368 0.31146 D11 2.39363 -0.00035 0.00034 -0.00052 -0.00017 2.39346 D12 -0.30771 -0.00005 -0.00062 -0.00314 -0.00377 -0.31148 D13 1.76529 -0.00029 -0.00020 -0.00462 -0.00483 1.76046 D14 -2.39359 0.00035 -0.00035 0.00046 0.00011 -2.39349 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.007216 0.001800 NO RMS Displacement 0.002906 0.001200 NO Predicted change in Energy=-2.868579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976619 0.664893 -0.051229 2 6 0 0.976719 -0.664730 -0.051226 3 6 0 -1.144546 -0.000083 -0.093321 4 8 0 -0.318120 1.150508 0.087773 5 1 0 1.769344 1.394562 -0.097879 6 1 0 1.769576 -1.394256 -0.097883 7 1 0 -1.555222 -0.000167 -1.117283 8 8 0 -0.317916 -1.150556 0.087826 9 1 0 -1.946611 -0.000141 0.649142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329623 0.000000 3 C 2.223355 2.223352 0.000000 4 O 1.389782 2.234059 1.428158 0.000000 5 H 1.078427 2.207059 3.230450 2.109867 0.000000 6 H 2.207047 1.078428 3.230456 3.296782 2.788818 7 H 2.826481 2.826455 1.103247 2.075243 3.746624 8 O 2.234058 1.389764 1.428187 2.301064 3.296781 9 H 3.078647 3.078645 1.092959 2.071500 4.038757 6 7 8 9 6 H 0.000000 7 H 3.746591 0.000000 8 O 2.109858 2.075237 0.000000 9 H 4.038769 1.809265 2.071516 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 -0.982185 0.664851 0.031047 2 6 0 -0.982230 -0.664772 0.031064 3 6 0 1.138548 -0.000037 0.092062 4 8 0 0.313723 1.150517 -0.096413 5 1 0 -1.775324 1.394487 0.070614 6 1 0 -1.775442 -1.394330 0.070662 7 1 0 1.540077 -0.000088 1.119645 8 8 0 0.313613 -1.150547 -0.096430 9 1 0 1.947202 -0.000074 -0.643219 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9401927 8.5688148 4.5409140 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 177.6444806944 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-21-dioxole-631-displacement2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000061 -0.000007 Ang= -0.01 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) = -267.110476607 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 -0.000413094 0.000435349 0.000005634 2 6 -0.000402577 -0.000432747 0.000010109 3 6 0.001184115 -0.000009917 0.000065245 4 8 0.000091155 0.000313125 0.000018009 5 1 -0.000058362 0.000007497 -0.000002355 6 1 -0.000058995 -0.000008020 -0.000000705 7 1 -0.000183759 0.000001927 -0.000332275 8 8 0.000078539 -0.000307035 0.000014230 9 1 -0.000237021 -0.000000180 0.000222108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184115 RMS 0.000309130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570672 RMS 0.000215241 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-05 DEPred=-2.87D-05 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4734D-02 Trust test= 7.71D-01 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01355 0.02234 0.02534 0.02810 0.07492 Eigenvalues --- 0.09985 0.11644 0.11964 0.15962 0.15982 Eigenvalues --- 0.22282 0.29113 0.30635 0.31807 0.36053 Eigenvalues --- 0.36063 0.36517 0.37854 0.43735 0.48070 Eigenvalues --- 0.57335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.68893831D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81762 0.18238 Iteration 1 RMS(Cart)= 0.00069821 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51262 0.00052 -0.00012 0.00089 0.00077 2.51340 R2 2.62631 -0.00041 -0.00007 -0.00057 -0.00064 2.62566 R3 2.03793 -0.00004 -0.00003 -0.00004 -0.00007 2.03786 R4 2.03793 -0.00004 -0.00003 -0.00004 -0.00007 2.03786 R5 2.62627 -0.00040 -0.00008 -0.00055 -0.00063 2.62564 R6 2.69883 -0.00003 0.00010 -0.00015 -0.00005 2.69878 R7 2.08483 0.00038 0.00005 0.00112 0.00117 2.08600 R8 2.69888 -0.00004 0.00011 -0.00018 -0.00007 2.69881 R9 2.06539 0.00032 -0.00019 0.00125 0.00106 2.06645 A1 1.92782 0.00013 0.00056 -0.00015 0.00041 1.92823 A2 2.31386 -0.00002 0.00011 -0.00015 -0.00004 2.31382 A3 2.04060 -0.00011 -0.00064 0.00027 -0.00037 2.04023 A4 2.31383 -0.00001 0.00011 -0.00014 -0.00003 2.31380 A5 1.92784 0.00012 0.00056 -0.00015 0.00041 1.92825 A6 2.04061 -0.00011 -0.00064 0.00027 -0.00037 2.04024 A7 1.91044 -0.00009 -0.00039 0.00045 0.00007 1.91051 A8 1.87337 0.00057 0.00151 0.00002 0.00153 1.87489 A9 1.91618 -0.00018 -0.00010 -0.00047 -0.00057 1.91561 A10 1.91040 -0.00009 -0.00038 0.00048 0.00009 1.91049 A11 1.93620 -0.00001 -0.00047 0.00000 -0.00047 1.93573 A12 1.91617 -0.00018 -0.00011 -0.00047 -0.00057 1.91559 A13 1.81822 -0.00042 -0.00117 -0.00019 -0.00136 1.81685 A14 1.81820 -0.00042 -0.00117 -0.00019 -0.00136 1.81684 D1 -3.09342 -0.00002 -0.00064 0.00068 0.00005 -3.09338 D2 -0.00004 0.00000 0.00003 0.00003 0.00006 0.00002 D3 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D4 3.09337 0.00002 0.00066 -0.00065 0.00001 3.09338 D5 -0.19499 0.00002 0.00055 -0.00108 -0.00053 -0.19552 D6 2.98639 0.00001 0.00002 -0.00051 -0.00049 2.98590 D7 0.19505 -0.00003 -0.00060 0.00103 0.00043 0.19548 D8 -2.98635 -0.00001 -0.00003 0.00049 0.00045 -2.98590 D9 -1.76045 -0.00010 -0.00087 0.00093 0.00007 -1.76039 D10 0.31146 0.00007 -0.00067 0.00176 0.00109 0.31255 D11 2.39346 0.00009 0.00003 0.00094 0.00097 2.39443 D12 -0.31148 -0.00007 0.00069 -0.00174 -0.00105 -0.31253 D13 1.76046 0.00010 0.00088 -0.00093 -0.00005 1.76041 D14 -2.39349 -0.00009 -0.00002 -0.00092 -0.00094 -2.39443 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-2.190365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976070 0.665098 -0.051220 2 6 0 0.976176 -0.664934 -0.051192 3 6 0 -1.143490 -0.000087 -0.093297 4 8 0 -0.318092 1.151125 0.088320 5 1 0 1.768775 1.394710 -0.098211 6 1 0 1.769013 -1.394405 -0.098168 7 1 0 -1.554410 -0.000139 -1.117826 8 8 0 -0.317894 -1.151179 0.088336 9 1 0 -1.946306 -0.000158 0.649177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330033 0.000000 3 C 2.221886 2.221886 0.000000 4 O 1.389442 2.234427 1.428131 0.000000 5 H 1.078389 2.207387 3.229051 2.109299 0.000000 6 H 2.207377 1.078390 3.229059 3.297045 2.789114 7 H 2.825512 2.825513 1.103864 2.075736 3.745501 8 O 2.234431 1.389431 1.428150 2.302304 3.297049 9 H 3.077889 3.077880 1.093518 2.071496 4.038078 6 7 8 9 6 H 0.000000 7 H 3.745506 0.000000 8 O 2.109295 2.075739 0.000000 9 H 4.038074 1.809940 2.071502 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 -0.981650 0.665038 0.031123 2 6 0 -0.981675 -0.664995 0.031110 3 6 0 1.137483 -0.000018 0.092378 4 8 0 0.313691 1.151142 -0.096711 5 1 0 -1.774793 1.394601 0.070933 6 1 0 -1.774860 -1.394513 0.070922 7 1 0 1.539119 -0.000033 1.120582 8 8 0 0.313634 -1.151162 -0.096702 9 1 0 1.946982 -0.000047 -0.642805 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9494577 8.5605124 4.5413086 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 177.6480487891 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-21-dioxole-631-displacement2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000035 -0.000010 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) = -267.110478847 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 -0.000065900 0.000065166 -0.000004690 2 6 -0.000059771 -0.000064386 -0.000008182 3 6 0.000042940 -0.000005577 0.000118495 4 8 0.000022322 -0.000059689 -0.000012199 5 1 0.000016248 -0.000015340 -0.000004838 6 1 0.000015395 0.000014801 -0.000004741 7 1 0.000017867 0.000000280 -0.000012041 8 8 0.000016976 0.000064196 -0.000011149 9 1 -0.000006078 0.000000549 -0.000060656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118495 RMS 0.000041382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055463 RMS 0.000022619 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-06 DEPred=-2.19D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-03 DXNew= 5.0454D-01 1.2187D-02 Trust test= 1.02D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01284 0.02235 0.02533 0.02810 0.07749 Eigenvalues --- 0.09920 0.11656 0.11974 0.15885 0.15982 Eigenvalues --- 0.22280 0.29821 0.30550 0.32900 0.35732 Eigenvalues --- 0.36063 0.36168 0.37856 0.43733 0.45838 Eigenvalues --- 0.56974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.07499708D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01063 -0.01487 0.00424 Iteration 1 RMS(Cart)= 0.00049927 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51340 0.00002 0.00001 0.00009 0.00010 2.51350 R2 2.62566 -0.00006 -0.00001 -0.00015 -0.00016 2.62551 R3 2.03786 0.00000 0.00000 0.00000 0.00000 2.03786 R4 2.03786 0.00000 0.00000 0.00000 0.00000 2.03786 R5 2.62564 -0.00005 -0.00001 -0.00014 -0.00015 2.62549 R6 2.69878 -0.00004 0.00000 -0.00014 -0.00014 2.69864 R7 2.08600 0.00000 0.00001 0.00006 0.00007 2.08607 R8 2.69881 -0.00005 0.00000 -0.00015 -0.00015 2.69866 R9 2.06645 -0.00004 0.00001 -0.00007 -0.00006 2.06639 A1 1.92823 0.00000 0.00002 -0.00005 -0.00003 1.92820 A2 2.31382 -0.00002 0.00000 -0.00014 -0.00014 2.31368 A3 2.04023 0.00002 -0.00002 0.00019 0.00017 2.04040 A4 2.31380 -0.00002 0.00000 -0.00013 -0.00013 2.31367 A5 1.92825 -0.00001 0.00002 -0.00006 -0.00004 1.92821 A6 2.04024 0.00002 -0.00002 0.00019 0.00017 2.04041 A7 1.91051 -0.00002 -0.00001 -0.00023 -0.00024 1.91027 A8 1.87489 0.00002 0.00005 -0.00002 0.00003 1.87492 A9 1.91561 0.00002 -0.00001 0.00030 0.00029 1.91590 A10 1.91049 -0.00002 -0.00001 -0.00023 -0.00024 1.91025 A11 1.93573 -0.00001 -0.00002 -0.00013 -0.00014 1.93559 A12 1.91559 0.00002 -0.00001 0.00031 0.00030 1.91589 A13 1.81685 0.00000 -0.00004 -0.00009 -0.00013 1.81672 A14 1.81684 0.00000 -0.00004 -0.00009 -0.00013 1.81671 D1 -3.09338 -0.00001 -0.00001 0.00007 0.00005 -3.09333 D2 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D4 3.09338 0.00001 0.00002 -0.00008 -0.00007 3.09332 D5 -0.19552 0.00001 0.00001 -0.00048 -0.00047 -0.19599 D6 2.98590 0.00000 0.00000 -0.00042 -0.00043 2.98547 D7 0.19548 0.00000 -0.00001 0.00052 0.00051 0.19600 D8 -2.98590 0.00000 0.00000 0.00044 0.00044 -2.98546 D9 -1.76039 0.00002 -0.00002 0.00122 0.00121 -1.75918 D10 0.31255 -0.00001 0.00000 0.00081 0.00081 0.31335 D11 2.39443 0.00004 0.00001 0.00134 0.00135 2.39578 D12 -0.31253 0.00000 0.00000 -0.00083 -0.00082 -0.31336 D13 1.76041 -0.00002 0.00002 -0.00124 -0.00122 1.75919 D14 -2.39443 -0.00004 -0.00001 -0.00135 -0.00136 -2.39579 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.032763D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3894 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3894 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4281 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 132.5721 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.8968 -DE/DX = 0.0 ! ! A4 A(1,2,6) 132.5709 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4804 -DE/DX = 0.0 ! ! A6 A(6,2,8) 116.8972 -DE/DX = 0.0 ! ! A7 A(4,3,7) 109.4642 -DE/DX = 0.0 ! ! A8 A(4,3,8) 107.4235 -DE/DX = 0.0 ! ! A9 A(4,3,9) 109.7561 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.4631 -DE/DX = 0.0 ! ! A11 A(7,3,9) 110.909 -DE/DX = 0.0 ! ! A12 A(8,3,9) 109.7553 -DE/DX = 0.0 ! ! A13 A(1,4,3) 104.0979 -DE/DX = 0.0 ! ! A14 A(2,8,3) 104.0975 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -177.2376 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.0013 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0011 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 177.2378 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -11.2025 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 171.0792 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 11.2003 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) -171.0795 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -100.8629 -DE/DX = 0.0 ! ! D10 D(8,3,4,1) 17.9077 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 137.191 -DE/DX = 0.0 ! ! D12 D(4,3,8,2) -17.9069 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) 100.8643 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) -137.1908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976070 0.665098 -0.051220 2 6 0 0.976176 -0.664934 -0.051192 3 6 0 -1.143490 -0.000087 -0.093297 4 8 0 -0.318092 1.151125 0.088320 5 1 0 1.768775 1.394710 -0.098211 6 1 0 1.769013 -1.394405 -0.098168 7 1 0 -1.554410 -0.000139 -1.117826 8 8 0 -0.317894 -1.151179 0.088336 9 1 0 -1.946306 -0.000158 0.649177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330033 0.000000 3 C 2.221886 2.221886 0.000000 4 O 1.389442 2.234427 1.428131 0.000000 5 H 1.078389 2.207387 3.229051 2.109299 0.000000 6 H 2.207377 1.078390 3.229059 3.297045 2.789114 7 H 2.825512 2.825513 1.103864 2.075736 3.745501 8 O 2.234431 1.389431 1.428150 2.302304 3.297049 9 H 3.077889 3.077880 1.093518 2.071496 4.038078 6 7 8 9 6 H 0.000000 7 H 3.745506 0.000000 8 O 2.109295 2.075739 0.000000 9 H 4.038074 1.809940 2.071502 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 -0.981650 0.665038 0.031123 2 6 0 -0.981675 -0.664995 0.031110 3 6 0 1.137483 -0.000018 0.092378 4 8 0 0.313691 1.151142 -0.096711 5 1 0 -1.774793 1.394601 0.070933 6 1 0 -1.774860 -1.394513 0.070922 7 1 0 1.539119 -0.000033 1.120582 8 8 0 0.313634 -1.151162 -0.096702 9 1 0 1.946982 -0.000047 -0.642805 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9494577 8.5605124 4.5413086 ********************************************************************** 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 -- -19.17675 -19.17675 -10.29285 -10.23516 -10.23425 Alpha occ. eigenvalues -- -1.10922 -1.01361 -0.76950 -0.65005 -0.61315 Alpha occ. eigenvalues -- -0.53934 -0.50507 -0.45203 -0.44145 -0.38875 Alpha occ. eigenvalues -- -0.36692 -0.35252 -0.33787 -0.19583 Alpha virt. eigenvalues -- 0.03807 0.11550 0.11922 0.13050 0.14123 Alpha virt. eigenvalues -- 0.16649 0.16675 0.19456 0.32428 0.39146 Alpha virt. eigenvalues -- 0.48287 0.51812 0.53300 0.54520 0.58058 Alpha virt. eigenvalues -- 0.60435 0.62294 0.66873 0.72955 0.80966 Alpha virt. eigenvalues -- 0.82792 0.83208 0.86841 0.89892 0.96033 Alpha virt. eigenvalues -- 1.00688 1.03432 1.05771 1.05953 1.15315 Alpha virt. eigenvalues -- 1.21335 1.28813 1.39415 1.44163 1.45313 Alpha virt. eigenvalues -- 1.51821 1.57147 1.68558 1.71608 1.86198 Alpha virt. eigenvalues -- 1.91125 1.93680 1.97925 1.99290 2.06325 Alpha virt. eigenvalues -- 2.14315 2.18739 2.24225 2.26664 2.37763 Alpha virt. eigenvalues -- 2.42052 2.52327 2.55113 2.68915 2.71630 Alpha virt. eigenvalues -- 2.72866 2.86825 2.90449 3.10267 3.91180 Alpha virt. eigenvalues -- 4.02873 4.14597 4.29394 4.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17675 -19.17675 -10.29285 -10.23516 -10.23425 1 1 C 1S -0.00001 -0.00001 -0.00010 0.70143 0.70253 2 2S -0.00016 0.00023 -0.00034 0.03424 0.03499 3 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 4 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 5 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 6 3S 0.00172 -0.00122 0.00055 -0.00468 -0.01147 7 3PX 0.00160 -0.00048 0.00114 -0.00018 0.00014 8 3PY 0.00014 -0.00051 -0.00080 -0.00012 0.00280 9 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 10 4XX -0.00012 0.00005 0.00018 -0.00651 -0.00617 11 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 12 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 13 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 14 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 15 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70220 -0.70176 17 2S 0.00018 0.00022 -0.00034 0.03428 -0.03495 18 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 19 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00179 -0.00112 0.00055 -0.00469 0.01147 22 3PX -0.00163 -0.00038 0.00114 -0.00018 -0.00014 23 3PY 0.00017 0.00050 0.00080 0.00012 0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 28 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 33 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 34 2PY -0.00042 0.00001 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.00009 -0.00015 -0.00008 0.00000 36 3S -0.00009 -0.00280 -0.01355 0.00268 0.00000 37 3PX 0.00002 0.00076 0.00058 -0.00191 0.00000 38 3PY 0.00119 -0.00004 0.00000 0.00000 -0.00029 39 3PZ 0.00001 0.00035 -0.00043 0.00030 0.00000 40 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 41 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 42 4ZZ 0.00000 0.00004 -0.00881 -0.00011 0.00000 43 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00007 44 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 45 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 46 4 O 1S -0.68006 0.72321 -0.00007 0.00004 -0.00005 47 2S -0.01761 0.01885 0.00000 0.00043 0.00011 48 2PX 0.00021 -0.00020 -0.00010 0.00003 0.00003 49 2PY 0.00062 -0.00063 -0.00001 -0.00007 0.00003 50 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 51 3S -0.00908 0.00917 0.00123 -0.00178 0.00048 52 3PX 0.00026 -0.00011 0.00058 0.00030 0.00074 53 3PY 0.00023 -0.00033 0.00046 0.00099 0.00019 54 3PZ -0.00010 0.00001 0.00001 -0.00033 -0.00005 55 4XX 0.00562 -0.00595 -0.00023 -0.00019 -0.00051 56 4YY 0.00561 -0.00601 -0.00054 0.00014 -0.00013 57 4ZZ 0.00560 -0.00589 0.00010 0.00041 0.00019 58 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 59 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00008 60 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 61 5 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 62 2S 0.00027 0.00011 0.00066 0.00115 0.00120 63 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 64 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 65 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 66 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 67 8 O 1S 0.72319 0.68007 -0.00007 0.00004 0.00005 68 2S 0.01874 0.01773 0.00000 0.00043 -0.00011 69 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 70 2PY 0.00066 0.00060 0.00001 0.00007 0.00003 71 2PZ 0.00012 0.00012 -0.00001 0.00004 0.00001 72 3S 0.00963 0.00860 0.00123 -0.00178 -0.00048 73 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00074 74 3PY 0.00025 0.00031 -0.00046 -0.00099 0.00019 75 3PZ 0.00010 0.00001 0.00001 -0.00033 0.00005 76 4XX -0.00597 -0.00560 -0.00023 -0.00019 0.00051 77 4YY -0.00597 -0.00566 -0.00054 0.00014 0.00013 78 4ZZ -0.00595 -0.00553 0.00010 0.00041 -0.00019 79 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 80 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00008 81 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 82 9 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 83 2S 0.00000 0.00013 0.00236 0.00035 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10922 -1.01361 -0.76950 -0.65005 -0.61315 1 1 C 1S -0.05891 0.04449 -0.13164 -0.06787 0.09893 2 2S 0.10885 -0.08521 0.26495 0.13726 -0.20538 3 2PX 0.07563 -0.07490 -0.00340 -0.11515 0.00279 4 2PY -0.00968 -0.04794 -0.08111 -0.16441 -0.14875 5 2PZ -0.00598 0.00644 -0.00346 0.01926 0.00544 6 3S 0.03816 0.01292 0.17509 0.10890 -0.17884 7 3PX -0.00536 0.03693 -0.01208 -0.03224 0.02017 8 3PY 0.00230 -0.02738 -0.00854 -0.02791 -0.03955 9 3PZ 0.00107 -0.00271 0.00091 0.00657 -0.00048 10 4XX 0.01169 -0.01443 -0.00542 -0.01370 -0.00551 11 4YY -0.00127 0.00833 0.00771 0.00668 0.00349 12 4ZZ -0.00926 0.00681 -0.01407 -0.00432 0.01076 13 4XY 0.00253 -0.00746 -0.00278 -0.01215 0.00198 14 4XZ -0.00169 0.00199 -0.00110 0.00263 0.00221 15 4YZ -0.00058 0.00084 -0.00018 0.00064 0.00081 16 2 C 1S -0.05891 -0.04449 -0.13164 -0.06787 -0.09894 17 2S 0.10885 0.08522 0.26494 0.13726 0.20539 18 2PX 0.07563 0.07491 -0.00340 -0.11515 -0.00280 19 2PY 0.00968 -0.04794 0.08112 0.16441 -0.14875 20 2PZ -0.00598 -0.00644 -0.00346 0.01926 -0.00544 21 3S 0.03816 -0.01292 0.17509 0.10890 0.17884 22 3PX -0.00536 -0.03693 -0.01208 -0.03224 -0.02017 23 3PY -0.00231 -0.02738 0.00854 0.02791 -0.03955 24 3PZ 0.00107 0.00270 0.00091 0.00657 0.00048 25 4XX 0.01169 0.01443 -0.00542 -0.01370 0.00551 26 4YY -0.00127 -0.00833 0.00771 0.00668 -0.00349 27 4ZZ -0.00926 -0.00681 -0.01407 -0.00432 -0.01076 28 4XY -0.00253 -0.00746 0.00278 0.01216 0.00198 29 4XZ -0.00169 -0.00199 -0.00110 0.00262 -0.00221 30 4YZ 0.00058 0.00084 0.00018 -0.00063 0.00081 31 3 C 1S -0.08249 0.00000 0.11312 -0.12823 0.00000 32 2S 0.15884 0.00000 -0.23782 0.26935 0.00000 33 2PX -0.08471 0.00000 -0.01010 0.08647 0.00000 34 2PY 0.00001 -0.12686 0.00000 -0.00001 0.21811 35 2PZ -0.01543 0.00000 0.01343 0.02147 0.00000 36 3S 0.02881 0.00000 -0.16669 0.25452 0.00000 37 3PX 0.01165 0.00000 -0.01383 0.03073 0.00000 38 3PY 0.00000 -0.00553 0.00000 0.00000 0.05636 39 3PZ 0.00598 0.00000 -0.00127 0.01553 0.00000 40 4XX 0.00705 0.00000 0.00797 -0.00238 0.00000 41 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 42 4ZZ -0.00952 0.00000 0.00174 0.00546 0.00000 43 4XY 0.00000 0.02447 0.00000 0.00000 -0.01827 44 4XZ 0.00277 0.00000 0.00047 -0.00372 0.00000 45 4YZ 0.00000 0.00507 0.00000 0.00000 -0.00680 46 4 O 1S -0.13025 0.15216 0.02055 0.07079 -0.02781 47 2S 0.28297 -0.33478 -0.04953 -0.16677 0.06556 48 2PX -0.02428 0.03383 -0.15634 0.11050 0.25314 49 2PY -0.08771 0.06201 0.03180 -0.08970 -0.05710 50 2PZ 0.01440 -0.01567 -0.00369 0.01755 0.00508 51 3S 0.28224 -0.35686 -0.05029 -0.21252 0.08219 52 3PX -0.00836 0.02415 -0.07409 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-0.08220 73 3PX -0.00836 -0.02415 -0.07409 0.04203 -0.12092 74 3PY 0.05243 0.03825 -0.01262 0.05062 -0.02368 75 3PZ 0.00741 0.00887 -0.00101 0.00852 -0.00151 76 4XX 0.00331 0.00485 0.00583 -0.00031 0.00921 77 4YY 0.00784 -0.00002 -0.00574 0.01011 -0.00422 78 4ZZ -0.00905 -0.00861 -0.00150 -0.00077 -0.00039 79 4XY 0.00045 -0.00172 -0.01558 0.00324 -0.01034 80 4XZ -0.00035 -0.00077 -0.00260 0.00073 -0.00296 81 4YZ 0.00303 0.00230 -0.00085 0.00279 -0.00083 82 9 H 1S 0.02423 0.00000 -0.07762 0.11910 0.00000 83 2S 0.00243 0.00000 -0.01668 0.03976 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53934 -0.50507 -0.45203 -0.44145 -0.38875 1 1 C 1S -0.01227 0.00411 -0.04030 -0.00775 -0.01418 2 2S 0.02480 -0.00805 0.08124 0.02132 0.03048 3 2PX -0.16320 0.04900 -0.24143 0.21617 -0.00838 4 2PY 0.22272 0.05505 0.07569 0.01916 -0.31487 5 2PZ 0.00259 0.09589 0.02950 -0.06224 0.02014 6 3S 0.05678 -0.00457 0.12747 0.02068 0.05038 7 3PX -0.04471 0.01725 -0.06868 0.07656 -0.01198 8 3PY 0.06621 0.01474 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74 3PY -0.00345 0.00000 0.00000 0.00000 0.21204 75 3PZ -0.02704 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00008 -0.00060 0.00164 0.00000 0.00000 77 4YY -0.00024 -0.00043 -0.00421 0.00000 0.00000 78 4ZZ 0.00006 -0.00038 -0.00580 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 -0.04324 0.00007 -0.00105 -0.00199 -0.00111 71 72 73 74 75 71 2PZ 0.82432 72 3S 0.00000 0.73063 73 3PX 0.00000 0.00000 0.14723 74 3PY 0.00000 0.00000 0.00000 0.27077 75 3PZ 0.29549 0.00000 0.00000 0.00000 0.42646 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 -0.00790 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 -0.00197 -0.00049 -0.00161 83 2S -0.00179 -0.00487 -0.00507 -0.00319 -0.00764 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 0.00008 0.00000 0.00000 0.00003 0.00003 83 2S 0.00057 -0.00024 0.00003 -0.00002 0.00011 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22296 83 2S -0.00002 0.11021 0.15067 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70769 3 2PX 0.62542 4 2PY 0.77081 5 2PZ 0.64312 6 3S 0.44908 7 3PX 0.11652 8 3PY 0.16225 9 3PZ 0.43858 10 4XX 0.01375 11 4YY 0.00875 12 4ZZ -0.02628 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00899 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62543 19 2PY 0.77081 20 2PZ 0.64311 21 3S 0.44907 22 3PX 0.11652 23 3PY 0.16225 24 3PZ 0.43857 25 4XX 0.01375 26 4YY 0.00875 27 4ZZ -0.02628 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67226 34 2PY 0.53043 35 2PZ 0.78027 36 3S 0.45829 37 3PX 0.18265 38 3PY 0.09873 39 3PZ 0.29824 40 4XX 0.00601 41 4YY 0.00367 42 4ZZ 0.00866 43 4XY 0.02470 44 4XZ 0.02018 45 4YZ 0.01135 46 4 O 1S 1.99238 47 2S 0.90234 48 2PX 0.81755 49 2PY 0.96220 50 2PZ 1.13079 51 3S 1.00048 52 3PX 0.40386 53 3PY 0.56007 54 3PZ 0.68750 55 4XX 0.01031 56 4YY -0.00008 57 4ZZ -0.01419 58 4XY 0.01076 59 4XZ 0.00484 60 4YZ 0.00406 61 5 H 1S 0.52714 62 2S 0.30800 63 6 H 1S 0.52714 64 2S 0.30800 65 7 H 1S 0.53983 66 2S 0.32537 67 8 O 1S 1.99238 68 2S 0.90234 69 2PX 0.81755 70 2PY 0.96220 71 2PZ 1.13079 72 3S 1.00048 73 3PX 0.40386 74 3PY 0.56008 75 3PZ 0.68751 76 4XX 0.01031 77 4YY -0.00008 78 4ZZ -0.01419 79 4XY 0.01076 80 4XZ 0.00484 81 4YZ 0.00406 82 9 H 1S 0.53975 83 2S 0.30164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824326 0.629530 -0.060655 0.249804 0.372562 -0.041791 2 C 0.629530 4.824311 -0.060655 -0.046035 -0.041790 0.372561 3 C -0.060655 -0.060655 4.654923 0.264368 0.006377 0.006377 4 O 0.249804 -0.046035 0.264368 8.165845 -0.034827 0.002675 5 H 0.372562 -0.041790 0.006377 -0.034827 0.529468 0.000920 6 H -0.041791 0.372561 0.006377 0.002675 0.000920 0.529470 7 H 0.007437 0.007438 0.352230 -0.053938 -0.000054 -0.000054 8 O -0.046035 0.249807 0.264358 -0.042611 0.002675 -0.034827 9 H 0.004577 0.004576 0.370554 -0.032401 -0.000197 -0.000197 7 8 9 1 C 0.007437 -0.046035 0.004577 2 C 0.007438 0.249807 0.004576 3 C 0.352230 0.264358 0.370554 4 O -0.053938 -0.042611 -0.032401 5 H -0.000054 0.002675 -0.000197 6 H -0.000054 -0.034827 -0.000197 7 H 0.673247 -0.053938 -0.067172 8 O -0.053938 8.165854 -0.032399 9 H -0.067172 -0.032399 0.594054 Mulliken charges: 1 1 C 0.060246 2 C 0.060256 3 C 0.202123 4 O -0.472880 5 H 0.164866 6 H 0.164866 7 H 0.134803 8 O -0.472884 9 H 0.158605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225112 2 C 0.225121 3 C 0.495531 4 O -0.472880 8 O -0.472884 Electronic spatial extent (au): = 296.4958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5943 Y= 0.0000 Z= 0.3815 Tot= 0.7062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0502 YY= -30.8569 ZZ= -29.5532 XY= -0.0002 XZ= -0.0991 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7699 YY= -3.0368 ZZ= -1.7331 XY= -0.0002 XZ= -0.0991 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0864 YYY= 0.0005 ZZZ= -0.8228 XYY= -6.3091 XXY= -0.0003 XXZ= -0.3939 XZZ= 3.2792 YZZ= -0.0001 YYZ= 0.3585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7898 YYYY= -155.0705 ZZZZ= -35.1301 XXXY= 0.0004 XXXZ= -2.9994 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.1089 ZZZY= 0.0000 XXYY= -46.7773 XXZZ= -36.6565 YYZZ= -32.2948 XXYZ= 0.0001 YYXZ= -0.0856 ZZXY= 0.0001 N-N= 1.776480487891D+02 E-N=-9.803019901359D+02 KE= 2.647877364474D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176753 29.026884 2 O -19.176750 29.027149 3 O -10.292847 15.888552 4 O -10.235156 15.873846 5 O -10.234254 15.887500 6 O -1.109216 2.289819 7 O -1.013607 2.786214 8 O -0.769499 1.767308 9 O -0.650052 1.926309 10 O -0.613149 1.765155 11 O -0.539341 1.341665 12 O -0.505070 1.276690 13 O -0.452032 1.630743 14 O -0.441450 1.750910 15 O -0.388749 2.034428 16 O -0.366919 2.413074 17 O -0.352517 1.370094 18 O -0.337868 2.361086 19 O -0.195830 1.976446 20 V 0.038069 1.654593 21 V 0.115504 1.812233 22 V 0.119215 1.061617 23 V 0.130503 1.307453 24 V 0.141227 1.850206 25 V 0.166487 1.456366 26 V 0.166747 1.207286 27 V 0.194558 2.513983 28 V 0.324282 1.769499 29 V 0.391462 2.410254 30 V 0.482867 1.803847 31 V 0.518123 2.096878 32 V 0.532997 2.403572 33 V 0.545204 2.660863 34 V 0.580583 1.855822 35 V 0.604351 2.568758 36 V 0.622940 2.167568 37 V 0.668725 2.012813 38 V 0.729547 2.128919 39 V 0.809663 2.681613 40 V 0.827917 2.796756 41 V 0.832083 2.632030 42 V 0.868407 2.432999 43 V 0.898924 2.691195 44 V 0.960326 3.306014 45 V 1.006876 2.497624 46 V 1.034320 2.498127 47 V 1.057708 3.082203 48 V 1.059533 2.785130 49 V 1.153152 2.737135 50 V 1.213346 2.663909 51 V 1.288131 3.089987 52 V 1.394151 2.491806 53 V 1.441626 2.704981 54 V 1.453133 2.736001 55 V 1.518205 2.852436 56 V 1.571471 2.711953 57 V 1.685581 2.816981 58 V 1.716076 2.746085 59 V 1.861977 3.322599 60 V 1.911248 3.622744 61 V 1.936800 3.617887 62 V 1.979254 3.836677 63 V 1.992895 3.551272 64 V 2.063245 3.607220 65 V 2.143149 3.558056 66 V 2.187388 3.887599 67 V 2.242254 3.531675 68 V 2.266636 3.589775 69 V 2.377629 3.636405 70 V 2.420519 3.728135 71 V 2.523274 3.776511 72 V 2.551129 4.350876 73 V 2.689154 4.422662 74 V 2.716302 4.285641 75 V 2.728661 4.877111 76 V 2.868249 4.607943 77 V 2.904494 4.699786 78 V 3.102673 4.777770 79 V 3.911804 10.626664 80 V 4.028734 11.033997 81 V 4.145972 10.299752 82 V 4.293945 10.138834 83 V 4.337449 10.004544 Total kinetic energy from orbitals= 2.647877364474D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C3H4O2|HYT215|02-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,0.976070066,0.66 5098253,-0.0512200723|C,0.9761761434,-0.6649344928,-0.0511918854|C,-1. 1434898635,-0.0000874988,-0.0932972006|O,-0.3180919562,1.1511252167,0. 088319594|H,1.7687751472,1.3947095421,-0.0982108126|H,1.7690134253,-1. 3944045515,-0.0981680257|H,-1.5544096313,-0.000139455,-1.1178262239|O, -0.3178936135,-1.1511791141,0.0883362225|H,-1.9463057173,-0.0001578996 ,0.649177404||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104788|RMSD= 9.350e-009|RMSF=4.138e-005|Dipole=0.2324563,0.0000205,-0.1522125|Quadr upole=3.5445684,-2.2577723,-1.2867961,0.0004804,-0.1174148,-0.0000267| PG=C01 [X(C3H4O2)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:22:43 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-21-dioxole-631-displacement2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.976070066,0.665098253,-0.0512200723 C,0,0.9761761434,-0.6649344928,-0.0511918854 C,0,-1.1434898635,-0.0000874988,-0.0932972006 O,0,-0.3180919562,1.1511252167,0.088319594 H,0,1.7687751472,1.3947095421,-0.0982108126 H,0,1.7690134253,-1.3944045515,-0.0981680257 H,0,-1.5544096313,-0.000139455,-1.1178262239 O,0,-0.3178936135,-1.1511791141,0.0883362225 H,0,-1.9463057173,-0.0001578996,0.649177404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0784 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4281 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1039 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.4795 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 132.5721 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.8968 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 132.5709 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.4804 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 116.8972 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 109.4642 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 107.4235 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 109.7561 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.4631 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 110.909 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 109.7553 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 104.0979 calculate D2E/DX2 analytically ! ! A14 A(2,8,3) 104.0975 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -177.2376 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 0.0013 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0011 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 177.2378 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -11.2025 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,3) 171.0792 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 11.2003 calculate D2E/DX2 analytically ! ! D8 D(6,2,8,3) -171.0795 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) -100.8629 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,1) 17.9077 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) 137.191 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,2) -17.9069 calculate D2E/DX2 analytically ! ! D13 D(7,3,8,2) 100.8643 calculate D2E/DX2 analytically ! ! D14 D(9,3,8,2) -137.1908 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 0.976070 0.665098 -0.051220 2 6 0 0.976176 -0.664934 -0.051192 3 6 0 -1.143490 -0.000087 -0.093297 4 8 0 -0.318092 1.151125 0.088320 5 1 0 1.768775 1.394710 -0.098211 6 1 0 1.769013 -1.394405 -0.098168 7 1 0 -1.554410 -0.000139 -1.117826 8 8 0 -0.317894 -1.151179 0.088336 9 1 0 -1.946306 -0.000158 0.649177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330033 0.000000 3 C 2.221886 2.221886 0.000000 4 O 1.389442 2.234427 1.428131 0.000000 5 H 1.078389 2.207387 3.229051 2.109299 0.000000 6 H 2.207377 1.078390 3.229059 3.297045 2.789114 7 H 2.825512 2.825513 1.103864 2.075736 3.745501 8 O 2.234431 1.389431 1.428150 2.302304 3.297049 9 H 3.077889 3.077880 1.093518 2.071496 4.038078 6 7 8 9 6 H 0.000000 7 H 3.745506 0.000000 8 O 2.109295 2.075739 0.000000 9 H 4.038074 1.809940 2.071502 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 -0.981650 0.665038 0.031123 2 6 0 -0.981675 -0.664995 0.031110 3 6 0 1.137483 -0.000018 0.092378 4 8 0 0.313691 1.151142 -0.096711 5 1 0 -1.774793 1.394601 0.070933 6 1 0 -1.774860 -1.394513 0.070922 7 1 0 1.539119 -0.000033 1.120582 8 8 0 0.313634 -1.151162 -0.096702 9 1 0 1.946982 -0.000047 -0.642805 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9494577 8.5605124 4.5413086 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.855050065553 1.256739048363 0.058814513190 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 -1.855050065553 1.256739048363 0.058814513190 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 -1.855050065553 1.256739048363 0.058814513190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.855050065553 1.256739048363 0.058814513190 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.855096236472 -1.256658597079 0.058789346920 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 -1.855096236472 -1.256658597079 0.058789346920 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 -1.855096236472 -1.256658597079 0.058789346920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.855096236472 -1.256658597079 0.058789346920 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.149531579778 -0.000033432242 0.174569189579 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 2.149531579778 -0.000033432242 0.174569189579 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 2.149531579778 -0.000033432242 0.174569189579 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.149531579778 -0.000033432242 0.174569189579 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.592790571502 2.175343814747 -0.182756832243 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 O4 Shell 14 SP 3 bf 47 - 50 0.592790571502 2.175343814747 -0.182756832243 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 O4 Shell 15 SP 1 bf 51 - 54 0.592790571502 2.175343814747 -0.182756832243 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.592790571502 2.175343814747 -0.182756832243 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.353871852000 2.635413752393 0.134044737815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.353871852000 2.635413752393 0.134044737815 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.353998867749 -2.635248056232 0.134022535372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.353998867749 -2.635248056232 0.134022535372 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.908513810000 -0.000062050206 2.117592934778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.908513810000 -0.000062050206 2.117592934778 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 0.592682281122 -2.175380859975 -0.182739869444 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 0.592682281122 -2.175380859975 -0.182739869444 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 0.592682281122 -2.175380859975 -0.182739869444 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 0.592682281122 -2.175380859975 -0.182739869444 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.679262422238 -0.000089398371 -1.214724892603 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 3.679262422238 -0.000089398371 -1.214724892603 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 177.6480487891 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-21-dioxole-631-displacement2.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) = -267.110478847 A.U. after 1 cycles NFock= 1 Conv=0.56D-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 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 17 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.27D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.71D-13 1.13D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.27D-16 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -19.17675 -19.17675 -10.29285 -10.23516 -10.23425 Alpha occ. eigenvalues -- -1.10922 -1.01361 -0.76950 -0.65005 -0.61315 Alpha occ. eigenvalues -- -0.53934 -0.50507 -0.45203 -0.44145 -0.38875 Alpha occ. eigenvalues -- -0.36692 -0.35252 -0.33787 -0.19583 Alpha virt. eigenvalues -- 0.03807 0.11550 0.11922 0.13050 0.14123 Alpha virt. eigenvalues -- 0.16649 0.16675 0.19456 0.32428 0.39146 Alpha virt. eigenvalues -- 0.48287 0.51812 0.53300 0.54520 0.58058 Alpha virt. eigenvalues -- 0.60435 0.62294 0.66872 0.72955 0.80966 Alpha virt. eigenvalues -- 0.82792 0.83208 0.86841 0.89892 0.96033 Alpha virt. eigenvalues -- 1.00688 1.03432 1.05771 1.05953 1.15315 Alpha virt. eigenvalues -- 1.21335 1.28813 1.39415 1.44163 1.45313 Alpha virt. eigenvalues -- 1.51821 1.57147 1.68558 1.71608 1.86198 Alpha virt. eigenvalues -- 1.91125 1.93680 1.97925 1.99290 2.06325 Alpha virt. eigenvalues -- 2.14315 2.18739 2.24225 2.26664 2.37763 Alpha virt. eigenvalues -- 2.42052 2.52327 2.55113 2.68915 2.71630 Alpha virt. eigenvalues -- 2.72866 2.86825 2.90449 3.10267 3.91180 Alpha virt. eigenvalues -- 4.02873 4.14597 4.29394 4.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17675 -19.17675 -10.29285 -10.23516 -10.23425 1 1 C 1S -0.00001 -0.00001 -0.00010 0.70134 0.70262 2 2S -0.00015 0.00024 -0.00034 0.03424 0.03499 3 2PX -0.00028 0.00022 0.00006 0.00078 0.00077 4 2PY -0.00006 0.00014 0.00015 0.00042 -0.00010 5 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 6 3S 0.00166 -0.00130 0.00055 -0.00468 -0.01147 7 3PX 0.00158 -0.00055 0.00114 -0.00018 0.00014 8 3PY 0.00011 -0.00052 -0.00080 -0.00012 0.00280 9 3PZ -0.00014 0.00010 0.00001 -0.00005 0.00001 10 4XX -0.00011 0.00006 0.00018 -0.00651 -0.00618 11 4YY -0.00014 -0.00001 -0.00001 -0.00659 -0.00628 12 4ZZ -0.00004 -0.00001 -0.00012 -0.00696 -0.00680 13 4XY -0.00003 0.00011 -0.00002 0.00002 -0.00004 14 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70228 -0.70168 17 2S 0.00019 0.00021 -0.00034 0.03429 -0.03494 18 2PX 0.00031 0.00018 0.00006 0.00078 -0.00077 19 2PY -0.00009 -0.00013 -0.00015 -0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00184 -0.00103 0.00055 -0.00469 0.01147 22 3PX -0.00165 -0.00030 0.00114 -0.00018 -0.00014 23 3PY 0.00019 0.00049 0.00080 0.00011 0.00280 24 3PZ 0.00015 0.00008 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00004 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 28 4XY -0.00005 -0.00010 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00003 0.00036 0.04864 -0.00046 0.00000 33 2PX -0.00002 -0.00027 -0.00103 -0.00016 0.00000 34 2PY -0.00042 0.00003 0.00000 0.00000 -0.00001 35 2PZ -0.00001 -0.00009 -0.00015 -0.00008 0.00000 36 3S -0.00022 -0.00280 -0.01355 0.00268 0.00000 37 3PX 0.00006 0.00076 0.00058 -0.00191 0.00000 38 3PY 0.00119 -0.00009 0.00000 0.00000 -0.00029 39 3PZ 0.00003 0.00035 -0.00043 0.00030 0.00000 40 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 41 4YY 0.00003 0.00038 -0.00873 0.00005 0.00000 42 4ZZ 0.00000 0.00004 -0.00881 -0.00011 0.00000 43 4XY 0.00019 -0.00002 0.00000 0.00000 -0.00007 44 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 45 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 46 4 O 1S -0.64423 0.75530 -0.00007 0.00004 -0.00005 47 2S -0.01668 0.01968 0.00000 0.00043 0.00011 48 2PX 0.00020 -0.00021 -0.00010 0.00003 0.00003 49 2PY 0.00059 -0.00066 -0.00001 -0.00007 0.00003 50 2PZ -0.00010 0.00014 -0.00001 0.00004 -0.00001 51 3S -0.00863 0.00960 0.00123 -0.00178 0.00048 52 3PX 0.00025 -0.00013 0.00058 0.00030 0.00074 53 3PY 0.00022 -0.00034 0.00046 0.00099 0.00019 54 3PZ -0.00010 0.00002 0.00001 -0.00033 -0.00005 55 4XX 0.00532 -0.00622 -0.00023 -0.00019 -0.00052 56 4YY 0.00532 -0.00628 -0.00054 0.00014 -0.00013 57 4ZZ 0.00531 -0.00615 0.00010 0.00041 0.00019 58 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 59 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00008 60 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 61 5 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 62 2S 0.00028 0.00009 0.00066 0.00115 0.00120 63 6 H 1S 0.00000 0.00012 0.00008 -0.00043 0.00031 64 2S -0.00026 0.00014 0.00066 0.00115 -0.00120 65 7 H 1S 0.00001 0.00013 -0.00007 -0.00024 0.00000 66 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 67 8 O 1S 0.75528 0.64424 -0.00007 0.00004 0.00005 68 2S 0.01957 0.01680 0.00000 0.00043 -0.00011 69 2PX -0.00023 -0.00018 -0.00010 0.00003 -0.00003 70 2PY 0.00069 0.00056 0.00001 0.00007 0.00003 71 2PZ 0.00012 0.00012 -0.00001 0.00004 0.00001 72 3S 0.01003 0.00812 0.00123 -0.00178 -0.00048 73 3PX -0.00027 -0.00009 0.00058 0.00030 -0.00074 74 3PY 0.00027 0.00030 -0.00046 -0.00099 0.00019 75 3PZ 0.00010 0.00000 0.00001 -0.00033 0.00005 76 4XX -0.00624 -0.00530 -0.00023 -0.00019 0.00051 77 4YY -0.00624 -0.00536 -0.00054 0.00014 0.00013 78 4ZZ -0.00621 -0.00524 0.00010 0.00041 -0.00019 79 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 80 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00008 81 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 82 9 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 83 2S 0.00001 0.00013 0.00236 0.00035 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10922 -1.01361 -0.76950 -0.65005 -0.61315 1 1 C 1S -0.05891 0.04449 -0.13164 -0.06787 0.09893 2 2S 0.10885 -0.08521 0.26495 0.13726 -0.20538 3 2PX 0.07563 -0.07490 -0.00340 -0.11515 0.00279 4 2PY -0.00968 -0.04794 -0.08111 -0.16441 -0.14875 5 2PZ -0.00598 0.00644 -0.00346 0.01926 0.00544 6 3S 0.03816 0.01292 0.17509 0.10890 -0.17884 7 3PX -0.00536 0.03693 -0.01208 -0.03224 0.02017 8 3PY 0.00230 -0.02738 -0.00854 -0.02791 -0.03955 9 3PZ 0.00107 -0.00271 0.00091 0.00657 -0.00048 10 4XX 0.01169 -0.01443 -0.00542 -0.01370 -0.00551 11 4YY -0.00127 0.00833 0.00771 0.00668 0.00349 12 4ZZ -0.00926 0.00681 -0.01407 -0.00432 0.01076 13 4XY 0.00253 -0.00746 -0.00278 -0.01215 0.00198 14 4XZ -0.00169 0.00199 -0.00110 0.00263 0.00221 15 4YZ -0.00058 0.00084 -0.00018 0.00064 0.00081 16 2 C 1S -0.05891 -0.04449 -0.13164 -0.06787 -0.09894 17 2S 0.10885 0.08522 0.26494 0.13726 0.20539 18 2PX 0.07563 0.07491 -0.00340 -0.11515 -0.00280 19 2PY 0.00968 -0.04794 0.08112 0.16441 -0.14875 20 2PZ -0.00598 -0.00644 -0.00346 0.01926 -0.00544 21 3S 0.03816 -0.01292 0.17509 0.10890 0.17884 22 3PX -0.00536 -0.03693 -0.01208 -0.03224 -0.02017 23 3PY -0.00231 -0.02738 0.00854 0.02791 -0.03955 24 3PZ 0.00107 0.00270 0.00091 0.00657 0.00048 25 4XX 0.01169 0.01443 -0.00542 -0.01370 0.00551 26 4YY -0.00127 -0.00833 0.00771 0.00668 -0.00349 27 4ZZ -0.00926 -0.00681 -0.01407 -0.00432 -0.01076 28 4XY -0.00253 -0.00746 0.00278 0.01216 0.00198 29 4XZ -0.00169 -0.00199 -0.00110 0.00262 -0.00221 30 4YZ 0.00058 0.00084 0.00018 -0.00063 0.00081 31 3 C 1S -0.08249 0.00000 0.11312 -0.12823 0.00000 32 2S 0.15884 0.00000 -0.23782 0.26935 0.00000 33 2PX -0.08471 0.00000 -0.01010 0.08647 0.00000 34 2PY 0.00001 -0.12686 0.00000 -0.00001 0.21811 35 2PZ -0.01543 0.00000 0.01343 0.02147 0.00000 36 3S 0.02881 0.00000 -0.16669 0.25452 0.00000 37 3PX 0.01165 0.00000 -0.01383 0.03073 0.00000 38 3PY 0.00000 -0.00553 0.00000 0.00000 0.05636 39 3PZ 0.00598 0.00000 -0.00127 0.01553 0.00000 40 4XX 0.00705 0.00000 0.00797 -0.00238 0.00000 41 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 42 4ZZ -0.00952 0.00000 0.00174 0.00546 0.00000 43 4XY 0.00000 0.02447 0.00000 0.00000 -0.01827 44 4XZ 0.00277 0.00000 0.00047 -0.00372 0.00000 45 4YZ 0.00000 0.00507 0.00000 0.00000 -0.00680 46 4 O 1S -0.13025 0.15216 0.02055 0.07079 -0.02781 47 2S 0.28297 -0.33478 -0.04953 -0.16677 0.06556 48 2PX -0.02428 0.03383 -0.15634 0.11050 0.25314 49 2PY -0.08771 0.06201 0.03180 -0.08970 -0.05710 50 2PZ 0.01440 -0.01567 -0.00369 0.01755 0.00508 51 3S 0.28224 -0.35686 -0.05029 -0.21252 0.08219 52 3PX -0.00836 0.02415 -0.07409 0.04203 0.12092 53 3PY -0.05243 0.03825 0.01263 -0.05062 -0.02369 54 3PZ 0.00741 -0.00887 -0.00101 0.00852 0.00150 55 4XX 0.00331 -0.00485 0.00583 -0.00031 -0.00922 56 4YY 0.00784 0.00002 -0.00574 0.01011 0.00423 57 4ZZ -0.00905 0.00861 -0.00150 -0.00077 0.00039 58 4XY -0.00045 -0.00172 0.01558 -0.00323 -0.01034 59 4XZ -0.00036 0.00077 -0.00260 0.00073 0.00296 60 4YZ -0.00303 0.00230 0.00085 -0.00279 -0.00083 61 5 H 1S 0.01198 -0.01359 0.07129 0.04544 -0.12897 62 2S -0.00529 0.01474 0.01202 0.01171 -0.05315 63 6 H 1S 0.01198 0.01359 0.07129 0.04544 0.12897 64 2S -0.00529 -0.01474 0.01202 0.01171 0.05315 65 7 H 1S 0.02493 0.00000 -0.06709 0.11632 0.00000 66 2S -0.00166 0.00000 -0.01245 0.03114 0.00000 67 8 O 1S -0.13025 -0.15217 0.02055 0.07079 0.02781 68 2S 0.28297 0.33478 -0.04954 -0.16677 -0.06556 69 2PX -0.02428 -0.03384 -0.15634 0.11051 -0.25314 70 2PY 0.08771 0.06201 -0.03179 0.08969 -0.05709 71 2PZ 0.01440 0.01566 -0.00369 0.01755 -0.00508 72 3S 0.28223 0.35687 -0.05030 -0.21251 -0.08220 73 3PX -0.00836 -0.02415 -0.07409 0.04203 -0.12092 74 3PY 0.05243 0.03825 -0.01262 0.05062 -0.02368 75 3PZ 0.00741 0.00887 -0.00101 0.00852 -0.00151 76 4XX 0.00331 0.00485 0.00583 -0.00031 0.00921 77 4YY 0.00784 -0.00002 -0.00574 0.01011 -0.00422 78 4ZZ -0.00905 -0.00861 -0.00150 -0.00077 -0.00039 79 4XY 0.00045 -0.00172 -0.01558 0.00324 -0.01034 80 4XZ -0.00035 -0.00077 -0.00260 0.00073 -0.00296 81 4YZ 0.00303 0.00230 -0.00085 0.00279 -0.00083 82 9 H 1S 0.02423 0.00000 -0.07762 0.11910 0.00000 83 2S 0.00243 0.00000 -0.01668 0.03976 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53934 -0.50507 -0.45203 -0.44145 -0.38875 1 1 C 1S -0.01227 0.00411 -0.04030 -0.00775 -0.01418 2 2S 0.02480 -0.00805 0.08124 0.02132 0.03048 3 2PX -0.16320 0.04900 -0.24143 0.21617 -0.00838 4 2PY 0.22272 0.05505 0.07569 0.01916 -0.31487 5 2PZ 0.00259 0.09589 0.02950 -0.06224 0.02014 6 3S 0.05678 -0.00457 0.12747 0.02068 0.05038 7 3PX -0.04471 0.01725 -0.06868 0.07656 -0.01198 8 3PY 0.06621 0.01474 0.00346 0.00912 -0.07158 9 3PZ -0.00054 0.04531 0.01234 -0.02743 0.01020 10 4XX -0.00069 0.00457 -0.00666 0.00169 -0.02055 11 4YY 0.00332 -0.00113 0.00509 -0.00220 0.00868 12 4ZZ -0.00007 -0.00138 -0.00134 -0.00255 0.00129 13 4XY 0.00464 0.00245 -0.02950 0.00815 0.01075 14 4XZ -0.00071 0.00905 0.00315 -0.00408 0.00235 15 4YZ -0.00019 -0.00242 0.00320 0.00036 -0.00125 16 2 C 1S -0.01227 0.00411 0.04030 -0.00774 -0.01418 17 2S 0.02480 -0.00805 -0.08124 0.02132 0.03047 18 2PX -0.16321 0.04900 0.24142 0.21620 -0.00835 19 2PY -0.22271 -0.05506 0.07567 -0.01916 0.31488 20 2PZ 0.00259 0.09589 -0.02949 -0.06224 0.02015 21 3S 0.05677 -0.00457 -0.12747 0.02067 0.05037 22 3PX -0.04471 0.01725 0.06868 0.07657 -0.01198 23 3PY -0.06621 -0.01474 0.00346 -0.00912 0.07158 24 3PZ -0.00054 0.04531 -0.01233 -0.02743 0.01021 25 4XX -0.00069 0.00457 0.00666 0.00169 -0.02055 26 4YY 0.00332 -0.00113 -0.00509 -0.00220 0.00868 27 4ZZ -0.00007 -0.00138 0.00134 -0.00255 0.00129 28 4XY -0.00464 -0.00245 -0.02950 -0.00815 -0.01075 29 4XZ -0.00071 0.00905 -0.00315 -0.00408 0.00236 30 4YZ 0.00019 0.00242 0.00320 -0.00036 0.00125 31 3 C 1S -0.01373 -0.00980 0.00000 -0.02623 0.04126 32 2S 0.02991 0.01862 0.00000 0.05378 -0.10336 33 2PX 0.21831 -0.02026 -0.00001 0.31779 0.16362 34 2PY 0.00000 0.00000 0.21543 0.00000 0.00000 35 2PZ 0.00335 0.37822 0.00000 -0.00313 0.05665 36 3S 0.04746 0.03418 0.00000 0.07027 -0.11128 37 3PX 0.07506 -0.01836 0.00000 0.12309 0.06854 38 3PY 0.00000 0.00000 0.09766 0.00000 0.00000 39 3PZ -0.00737 0.16063 0.00000 -0.00395 0.02461 40 4XX -0.01358 -0.00283 0.00000 0.01448 -0.01271 41 4YY -0.00147 -0.00405 0.00000 -0.03470 0.01133 42 4ZZ 0.01128 0.00708 0.00000 0.02058 0.00413 43 4XY 0.00000 0.00000 -0.00969 0.00000 0.00000 44 4XZ -0.00611 0.00372 0.00000 -0.00748 -0.00339 45 4YZ 0.00000 0.00000 -0.00371 0.00000 0.00000 46 4 O 1S -0.03118 0.00682 0.01713 0.02560 -0.04736 47 2S 0.07131 -0.01188 -0.03798 -0.05670 0.09380 48 2PX 0.00953 -0.06431 0.25788 -0.27547 0.11594 49 2PY 0.20382 0.02891 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0.22970 67 8 O 1S 0.01717 -0.02009 -0.00561 -0.00139 0.01767 68 2S -0.31708 -0.09924 0.18655 0.00373 0.14074 69 2PX 0.21058 -0.07357 0.03839 -0.01668 -0.00797 70 2PY -0.16997 0.02919 0.07072 0.00935 -0.00270 71 2PZ -0.04183 -0.00958 0.02031 -0.08573 -0.06863 72 3S 0.00208 0.82408 -0.26563 0.12006 -0.58609 73 3PX -0.12091 -0.15754 0.13660 -0.09215 0.18936 74 3PY 0.17078 0.18904 -0.07192 -0.02624 -0.20732 75 3PZ 0.09314 0.11370 -0.06832 0.35027 0.27828 76 4XX 0.15223 -0.18323 -0.06121 -0.09912 -0.06115 77 4YY 0.01291 -0.04192 0.03109 -0.10422 -0.09532 78 4ZZ -0.22824 0.16301 0.04325 0.19704 0.24660 79 4XY -0.12187 -0.05918 -0.14884 -0.04102 0.05332 80 4XZ 0.07242 0.29327 0.54301 -0.15347 -0.10454 81 4YZ 0.17014 0.21255 0.04795 0.44639 0.48563 82 9 H 1S -0.00004 -0.00001 -0.07478 0.00003 0.39235 83 2S -0.00001 -0.00004 -0.13372 -0.00002 -0.24291 71 72 73 74 75 V V V V V Eigenvalues -- 2.52327 2.55113 2.68915 2.71630 2.72866 1 1 C 1S 0.00313 0.03443 -0.01285 0.02320 0.09731 2 2S 0.02825 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0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00790 0.00000 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00258 -0.00231 -0.00017 -0.00007 0.00012 62 2S -0.01413 -0.00926 -0.00052 -0.00032 0.00036 63 6 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 64 2S 0.00003 0.00093 0.00135 -0.00001 -0.00001 65 7 H 1S -0.00156 -0.00137 -0.00061 -0.00516 0.00001 66 2S -0.00157 -0.00405 -0.00345 -0.02704 0.00008 67 8 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 68 2S 0.00034 0.00000 -0.00064 0.00000 0.00000 69 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 70 2PY -0.00118 0.00000 -0.00630 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00041 0.00000 72 3S 0.00594 0.00000 -0.00577 0.00000 -0.00001 73 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 74 3PY -0.00577 0.00000 -0.02566 0.00000 -0.00014 75 3PZ 0.00000 0.00000 0.00000 0.00395 0.00000 76 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 77 4YY -0.00030 0.00000 0.00003 0.00000 0.00000 78 4ZZ 0.00002 0.00000 0.00004 0.00000 0.00000 79 4XY 0.00000 -0.00001 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 0.00002 0.00000 82 9 H 1S -0.00200 -0.00197 -0.00049 -0.00161 0.00008 83 2S -0.00487 -0.00507 -0.00319 -0.00764 0.00057 56 57 58 59 60 56 4YY 0.00295 57 4ZZ -0.00010 0.00069 58 4XY 0.00000 0.00000 0.00164 59 4XZ 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 61 5 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S 0.00015 0.00012 0.00007 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00003 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00001 0.00001 0.00006 0.00001 66 2S -0.00024 0.00006 -0.00003 0.00018 -0.00013 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 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00030 0.00002 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 74 3PY 0.00003 0.00004 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00003 0.00000 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 0.00000 0.00000 0.00003 0.00003 0.00001 83 2S -0.00024 0.00003 -0.00002 0.00011 -0.00002 61 62 63 64 65 61 5 H 1S 0.21353 62 2S 0.09843 0.11908 63 6 H 1S 0.00000 0.00002 0.21353 64 2S 0.00002 0.00089 0.09843 0.11908 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.22359 66 2S 0.00000 -0.00005 0.00000 -0.00005 0.12281 67 8 O 1S 0.00000 0.00000 0.00000 0.00017 0.00000 68 2S 0.00000 0.00003 -0.00005 -0.00253 -0.00004 69 2PX 0.00000 0.00011 -0.00014 -0.00350 -0.00006 70 2PY 0.00000 0.00015 -0.00001 -0.00018 -0.00003 71 2PZ 0.00000 0.00000 0.00000 -0.00007 -0.00020 72 3S 0.00001 0.00003 -0.00258 -0.01413 -0.00156 73 3PX 0.00003 0.00093 -0.00231 -0.00926 -0.00137 74 3PY 0.00003 0.00135 -0.00017 -0.00052 -0.00061 75 3PZ 0.00000 -0.00001 -0.00007 -0.00032 -0.00516 76 4XX 0.00000 -0.00001 0.00012 0.00036 0.00001 77 4YY 0.00000 0.00003 0.00000 0.00015 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00012 0.00001 79 4XY 0.00000 0.00000 0.00002 0.00007 0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00069 83 2S 0.00000 -0.00019 0.00000 -0.00019 -0.01116 66 67 68 69 70 66 2S 0.20405 67 8 O 1S 0.00002 2.07553 68 2S -0.00033 -0.04170 0.50669 69 2PX -0.00117 0.00000 0.00000 0.53908 70 2PY -0.00103 0.00000 0.00000 0.00000 0.66454 71 2PZ -0.00630 0.00000 0.00000 0.00000 0.00000 72 3S -0.00157 -0.04052 0.44881 0.00000 0.00000 73 3PX -0.00405 0.00000 0.00000 0.13999 0.00000 74 3PY -0.00345 0.00000 0.00000 0.00000 0.21204 75 3PZ -0.02704 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00008 -0.00060 0.00164 0.00000 0.00000 77 4YY -0.00024 -0.00043 -0.00421 0.00000 0.00000 78 4ZZ 0.00006 -0.00038 -0.00580 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 -0.04324 0.00007 -0.00105 -0.00199 -0.00111 71 72 73 74 75 71 2PZ 0.82432 72 3S 0.00000 0.73063 73 3PX 0.00000 0.00000 0.14723 74 3PY 0.00000 0.00000 0.00000 0.27077 75 3PZ 0.29549 0.00000 0.00000 0.00000 0.42646 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 -0.00790 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 -0.00197 -0.00049 -0.00161 83 2S -0.00179 -0.00487 -0.00507 -0.00319 -0.00764 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 0.00008 0.00000 0.00000 0.00003 0.00003 83 2S 0.00057 -0.00024 0.00003 -0.00002 0.00011 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22296 83 2S -0.00002 0.11021 0.15067 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70769 3 2PX 0.62542 4 2PY 0.77081 5 2PZ 0.64312 6 3S 0.44908 7 3PX 0.11652 8 3PY 0.16225 9 3PZ 0.43858 10 4XX 0.01375 11 4YY 0.00875 12 4ZZ -0.02628 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00899 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62543 19 2PY 0.77081 20 2PZ 0.64311 21 3S 0.44907 22 3PX 0.11652 23 3PY 0.16225 24 3PZ 0.43857 25 4XX 0.01375 26 4YY 0.00875 27 4ZZ -0.02628 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67226 34 2PY 0.53043 35 2PZ 0.78027 36 3S 0.45829 37 3PX 0.18265 38 3PY 0.09873 39 3PZ 0.29824 40 4XX 0.00601 41 4YY 0.00367 42 4ZZ 0.00866 43 4XY 0.02470 44 4XZ 0.02018 45 4YZ 0.01135 46 4 O 1S 1.99238 47 2S 0.90234 48 2PX 0.81755 49 2PY 0.96220 50 2PZ 1.13079 51 3S 1.00048 52 3PX 0.40386 53 3PY 0.56007 54 3PZ 0.68750 55 4XX 0.01031 56 4YY -0.00008 57 4ZZ -0.01419 58 4XY 0.01076 59 4XZ 0.00484 60 4YZ 0.00406 61 5 H 1S 0.52714 62 2S 0.30800 63 6 H 1S 0.52714 64 2S 0.30800 65 7 H 1S 0.53983 66 2S 0.32537 67 8 O 1S 1.99238 68 2S 0.90234 69 2PX 0.81755 70 2PY 0.96220 71 2PZ 1.13079 72 3S 1.00048 73 3PX 0.40386 74 3PY 0.56008 75 3PZ 0.68751 76 4XX 0.01031 77 4YY -0.00008 78 4ZZ -0.01419 79 4XY 0.01076 80 4XZ 0.00484 81 4YZ 0.00406 82 9 H 1S 0.53975 83 2S 0.30164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824326 0.629530 -0.060655 0.249804 0.372562 -0.041791 2 C 0.629530 4.824312 -0.060655 -0.046035 -0.041790 0.372561 3 C -0.060655 -0.060655 4.654923 0.264368 0.006377 0.006377 4 O 0.249804 -0.046035 0.264368 8.165844 -0.034827 0.002675 5 H 0.372562 -0.041790 0.006377 -0.034827 0.529468 0.000920 6 H -0.041791 0.372561 0.006377 0.002675 0.000920 0.529470 7 H 0.007437 0.007438 0.352231 -0.053938 -0.000054 -0.000054 8 O -0.046035 0.249807 0.264358 -0.042611 0.002675 -0.034827 9 H 0.004577 0.004576 0.370554 -0.032401 -0.000197 -0.000197 7 8 9 1 C 0.007437 -0.046035 0.004577 2 C 0.007438 0.249807 0.004576 3 C 0.352231 0.264358 0.370554 4 O -0.053938 -0.042611 -0.032401 5 H -0.000054 0.002675 -0.000197 6 H -0.000054 -0.034827 -0.000197 7 H 0.673247 -0.053938 -0.067172 8 O -0.053938 8.165854 -0.032399 9 H -0.067172 -0.032399 0.594054 Mulliken charges: 1 1 C 0.060246 2 C 0.060255 3 C 0.202123 4 O -0.472880 5 H 0.164866 6 H 0.164866 7 H 0.134803 8 O -0.472884 9 H 0.158605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225112 2 C 0.225121 3 C 0.495531 4 O -0.472880 8 O -0.472884 APT charges: 1 1 C 0.237638 2 C 0.237660 3 C 0.770181 4 O -0.633335 5 H 0.082480 6 H 0.082477 7 H -0.097066 8 O -0.633335 9 H -0.046700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320118 2 C 0.320137 3 C 0.626415 4 O -0.633335 8 O -0.633335 Electronic spatial extent (au): = 296.4958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5943 Y= 0.0000 Z= 0.3815 Tot= 0.7062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0502 YY= -30.8569 ZZ= -29.5532 XY= -0.0002 XZ= -0.0991 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7699 YY= -3.0368 ZZ= -1.7331 XY= -0.0002 XZ= -0.0991 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0864 YYY= 0.0005 ZZZ= -0.8228 XYY= -6.3092 XXY= -0.0003 XXZ= -0.3939 XZZ= 3.2792 YZZ= -0.0001 YYZ= 0.3585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7898 YYYY= -155.0705 ZZZZ= -35.1301 XXXY= 0.0004 XXXZ= -2.9994 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.1089 ZZZY= 0.0000 XXYY= -46.7773 XXZZ= -36.6565 YYZZ= -32.2948 XXYZ= 0.0001 YYXZ= -0.0856 ZZXY= 0.0001 N-N= 1.776480487891D+02 E-N=-9.803019954705D+02 KE= 2.647877383751D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176754 29.026885 2 O -19.176750 29.027148 3 O -10.292847 15.888552 4 O -10.235156 15.873846 5 O -10.234254 15.887500 6 O -1.109216 2.289819 7 O -1.013607 2.786214 8 O -0.769499 1.767308 9 O -0.650052 1.926309 10 O -0.613149 1.765155 11 O -0.539341 1.341665 12 O -0.505070 1.276690 13 O -0.452032 1.630742 14 O -0.441450 1.750910 15 O -0.388749 2.034428 16 O -0.366919 2.413074 17 O -0.352517 1.370093 18 O -0.337868 2.361086 19 O -0.195830 1.976446 20 V 0.038069 1.654594 21 V 0.115504 1.812234 22 V 0.119215 1.061617 23 V 0.130503 1.307455 24 V 0.141227 1.850204 25 V 0.166487 1.456366 26 V 0.166747 1.207286 27 V 0.194558 2.513983 28 V 0.324282 1.769500 29 V 0.391462 2.410254 30 V 0.482867 1.803847 31 V 0.518123 2.096878 32 V 0.532997 2.403573 33 V 0.545204 2.660863 34 V 0.580583 1.855821 35 V 0.604350 2.568757 36 V 0.622940 2.167568 37 V 0.668725 2.012813 38 V 0.729547 2.128919 39 V 0.809663 2.681613 40 V 0.827917 2.796756 41 V 0.832083 2.632030 42 V 0.868407 2.432999 43 V 0.898924 2.691195 44 V 0.960326 3.306014 45 V 1.006876 2.497623 46 V 1.034320 2.498127 47 V 1.057708 3.082203 48 V 1.059533 2.785130 49 V 1.153152 2.737135 50 V 1.213346 2.663909 51 V 1.288131 3.089986 52 V 1.394151 2.491806 53 V 1.441626 2.704981 54 V 1.453133 2.736001 55 V 1.518205 2.852436 56 V 1.571471 2.711953 57 V 1.685581 2.816981 58 V 1.716076 2.746085 59 V 1.861977 3.322599 60 V 1.911247 3.622744 61 V 1.936800 3.617887 62 V 1.979254 3.836677 63 V 1.992895 3.551272 64 V 2.063245 3.607220 65 V 2.143149 3.558056 66 V 2.187388 3.887599 67 V 2.242254 3.531675 68 V 2.266636 3.589775 69 V 2.377629 3.636405 70 V 2.420519 3.728135 71 V 2.523274 3.776511 72 V 2.551129 4.350876 73 V 2.689154 4.422662 74 V 2.716302 4.285641 75 V 2.728661 4.877111 76 V 2.868249 4.607943 77 V 2.904494 4.699786 78 V 3.102673 4.777770 79 V 3.911804 10.626664 80 V 4.028734 11.033997 81 V 4.145972 10.299752 82 V 4.293945 10.138834 83 V 4.337449 10.004544 Total kinetic energy from orbitals= 2.647877383751D+02 Exact polarizability: 40.138 0.000 37.500 0.077 0.000 22.086 Approx polarizability: 51.838 0.000 68.292 -0.479 0.000 30.542 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 --- -0.0012 -0.0011 0.0003 6.0408 7.8908 9.2749 Low frequencies --- 149.3501 509.7858 715.4699 Diagonal vibrational polarizability: 4.9590195 3.8921132 17.0882820 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 -- 149.3499 509.7858 715.4698 Red. masses -- 2.6236 4.5550 1.4337 Frc consts -- 0.0345 0.6974 0.4324 IR Inten -- 11.2509 0.1307 44.6249 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 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 -0.54 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 8 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 9 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 -- 724.7029 780.2068 885.4409 Red. masses -- 3.7127 1.2714 8.2127 Frc consts -- 1.1488 0.4560 3.7936 IR Inten -- 12.6724 0.1969 15.6433 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 -0.14 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 4 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.17 0.00 5 1 -0.14 -0.22 -0.52 0.06 0.01 0.70 -0.21 0.34 0.16 6 1 -0.14 0.22 -0.52 -0.06 0.01 -0.70 0.21 0.34 -0.16 7 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.17 0.00 9 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 -- 943.7699 1008.8094 1023.4602 Red. masses -- 3.4663 4.6515 5.4116 Frc consts -- 1.8190 2.7891 3.3398 IR Inten -- 91.3207 15.6968 15.6511 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 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 4 8 0.01 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 5 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.49 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 8 8 -0.01 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 9 1 0.00 0.57 0.00 0.00 0.11 0.00 0.39 0.00 0.05 10 11 12 A A A Frequencies -- 1121.1583 1166.9410 1205.5967 Red. masses -- 1.7693 1.5599 2.3212 Frc consts -- 1.3103 1.2516 1.9878 IR Inten -- 34.3668 14.4026 171.3534 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 0.17 0.12 0.00 0.03 4 8 0.08 0.04 0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 5 1 0.31 0.54 -0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 0.31 -0.54 -0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.32 0.00 0.01 0.58 0.00 -0.09 0.05 0.00 0.05 8 8 0.08 -0.04 0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 1 0.19 0.00 0.16 -0.60 0.00 -0.37 0.10 0.00 0.02 13 14 15 A A A Frequencies -- 1220.2001 1315.3727 1466.7485 Red. masses -- 1.0776 1.2802 1.3629 Frc consts -- 0.9453 1.3051 1.7276 IR Inten -- 0.7189 2.4481 8.3178 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 8 -0.01 -0.01 0.03 0.02 -0.04 0.01 -0.05 -0.02 0.00 5 1 0.06 0.09 0.00 -0.40 -0.46 0.04 -0.12 -0.17 0.01 6 1 -0.06 0.09 0.00 0.40 -0.46 -0.04 0.12 -0.17 -0.01 7 1 0.00 0.63 0.00 0.00 0.44 0.00 0.00 -0.71 0.00 8 8 0.01 -0.01 -0.03 -0.02 -0.04 -0.01 0.05 -0.02 0.00 9 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 -- 1567.7409 1702.9796 2974.6475 Red. masses -- 1.1054 5.8178 1.0724 Frc consts -- 1.6007 9.9410 5.5907 IR Inten -- 7.3325 29.7134 125.5432 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 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 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 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.34 0.00 0.92 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 9 1 0.45 0.00 0.54 0.07 0.00 0.03 0.12 0.00 -0.13 19 20 21 A A A Frequencies -- 3113.6513 3300.9320 3326.3110 Red. masses -- 1.0978 1.0885 1.1130 Frc consts -- 6.2706 6.9881 7.2556 IR Inten -- 50.7887 1.4591 1.5976 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 0.05 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.52 -0.48 -0.03 -0.51 0.48 0.03 6 1 -0.01 0.00 0.00 -0.52 -0.48 0.03 -0.51 -0.48 0.03 7 1 0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.72 0.00 0.68 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.65928 210.82163 397.40554 X 0.00008 0.99999 0.00419 Y 1.00000 -0.00008 0.00000 Z 0.00000 -0.00419 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42951 0.41084 0.21795 Rotational constants (GHZ): 8.94946 8.56051 4.54131 Zero-point vibrational energy 180775.3 (Joules/Mol) 43.20634 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 214.88 733.47 1029.40 1042.68 1122.54 (Kelvin) 1273.95 1357.87 1451.45 1472.53 1613.09 1678.97 1734.58 1755.59 1892.53 2110.32 2255.63 2450.20 4279.85 4479.84 4749.30 4785.81 Zero-point correction= 0.068854 (Hartree/Particle) Thermal correction to Energy= 0.073110 Thermal correction to Enthalpy= 0.074054 Thermal correction to Gibbs Free Energy= 0.041811 Sum of electronic and zero-point Energies= -267.041625 Sum of electronic and thermal Energies= -267.037369 Sum of electronic and thermal Enthalpies= -267.036425 Sum of electronic and thermal Free Energies= -267.068668 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.877 14.246 67.860 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 44.099 8.285 4.782 Vibration 1 0.618 1.903 2.680 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.586481D-19 -19.231746 -44.282732 Total V=0 0.274589D+13 12.438684 28.641127 Vib (Bot) 0.524661D-31 -31.280122 -72.025142 Vib (Bot) 1 0.135793D+01 0.132878 0.305963 Vib (Bot) 2 0.319586D+00 -0.495412 -1.140729 Vib (V=0) 0.245645D+01 0.390308 0.898718 Vib (V=0) 1 0.194706D+01 0.289379 0.666320 Vib (V=0) 2 0.109341D+01 0.038783 0.089301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465297D+05 4.667730 10.747846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065932 0.000065295 -0.000004685 2 6 -0.000059646 -0.000064404 -0.000008198 3 6 0.000042889 -0.000005496 0.000118497 4 8 0.000022364 -0.000059713 -0.000012199 5 1 0.000016230 -0.000015374 -0.000004840 6 1 0.000015405 0.000014779 -0.000004743 7 1 0.000017881 0.000000261 -0.000012041 8 8 0.000016873 0.000064115 -0.000011129 9 1 -0.000006063 0.000000536 -0.000060662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118497 RMS 0.000041380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055494 RMS 0.000022614 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 --- 0.00267 0.01130 0.02189 0.03490 0.08376 Eigenvalues --- 0.09251 0.10351 0.10675 0.11506 0.12082 Eigenvalues --- 0.20751 0.26495 0.26662 0.29234 0.32164 Eigenvalues --- 0.34958 0.37910 0.38484 0.38969 0.42461 Eigenvalues --- 0.58863 Angle between quadratic step and forces= 71.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00209219 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51340 0.00002 0.00000 0.00015 0.00015 2.51355 R2 2.62566 -0.00006 0.00000 -0.00006 -0.00006 2.62560 R3 2.03786 0.00000 0.00000 0.00002 0.00002 2.03787 R4 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R5 2.62564 -0.00005 0.00000 -0.00004 -0.00004 2.62560 R6 2.69878 -0.00004 0.00000 -0.00028 -0.00028 2.69849 R7 2.08600 0.00000 0.00000 0.00016 0.00016 2.08616 R8 2.69881 -0.00005 0.00000 -0.00032 -0.00032 2.69849 R9 2.06645 -0.00004 0.00000 -0.00025 -0.00025 2.06620 A1 1.92823 0.00000 0.00000 -0.00017 -0.00017 1.92806 A2 2.31382 -0.00002 0.00000 -0.00024 -0.00024 2.31358 A3 2.04023 0.00002 0.00000 0.00039 0.00039 2.04063 A4 2.31380 -0.00002 0.00000 -0.00022 -0.00022 2.31358 A5 1.92825 -0.00001 0.00000 -0.00019 -0.00019 1.92806 A6 2.04024 0.00002 0.00000 0.00038 0.00038 2.04063 A7 1.91051 -0.00002 0.00000 -0.00032 -0.00032 1.91019 A8 1.87489 0.00002 0.00000 -0.00018 -0.00018 1.87471 A9 1.91561 0.00002 0.00000 0.00034 0.00034 1.91594 A10 1.91049 -0.00002 0.00000 -0.00031 -0.00030 1.91019 A11 1.93573 -0.00001 0.00000 0.00011 0.00011 1.93584 A12 1.91559 0.00002 0.00000 0.00035 0.00035 1.91594 A13 1.81685 0.00000 0.00000 -0.00065 -0.00066 1.81619 A14 1.81684 0.00000 0.00000 -0.00065 -0.00065 1.81619 D1 -3.09338 -0.00001 0.00000 0.00059 0.00059 -3.09279 D2 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D3 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D4 3.09338 0.00001 0.00000 -0.00059 -0.00059 3.09279 D5 -0.19552 0.00001 0.00000 -0.00294 -0.00293 -0.19845 D6 2.98590 0.00000 0.00000 -0.00245 -0.00245 2.98345 D7 0.19548 0.00000 0.00000 0.00297 0.00297 0.19845 D8 -2.98590 0.00000 0.00000 0.00245 0.00245 -2.98345 D9 -1.76039 0.00002 0.00000 0.00544 0.00544 -1.75494 D10 0.31255 -0.00001 0.00000 0.00480 0.00480 0.31734 D11 2.39443 0.00004 0.00000 0.00530 0.00530 2.39974 D12 -0.31253 0.00000 0.00000 -0.00481 -0.00481 -0.31734 D13 1.76041 -0.00002 0.00000 -0.00547 -0.00547 1.75494 D14 -2.39443 -0.00004 0.00000 -0.00531 -0.00531 -2.39974 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:23:56 2017.