Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9292. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18352 -0.0022 0.00032 C -1.00698 -0.67092 0.00036 C -1.00375 0.67517 0.0516 H 1.78941 0.01783 -0.91473 H -1.7412 -1.44722 0.00048 H -1.73475 1.45449 0.05599 H 1.73112 -0.02552 0.95114 O 0.31022 1.16607 -0.0001 O 0.30611 -1.16645 -0.05423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.4586 estimate D2E/DX2 ! ! R4 R(1,9) 1.4589 estimate D2E/DX2 ! ! R5 R(2,3) 1.3471 estimate D2E/DX2 ! ! R6 R(2,5) 1.0685 estimate D2E/DX2 ! ! R7 R(2,9) 1.4045 estimate D2E/DX2 ! ! R8 R(3,6) 1.0685 estimate D2E/DX2 ! ! R9 R(3,8) 1.4036 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5654 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.3993 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.3837 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.4214 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.3924 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2061 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6887 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.5967 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7111 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6638 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.5072 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.6746 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.281 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2165 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 120.7229 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -111.8638 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 4.44 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -119.879 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 112.7376 estimate D2E/DX2 ! ! D6 D(8,1,9,2) -3.5856 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -4.2924 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -179.2517 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 176.4701 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 1.5108 estimate D2E/DX2 ! ! D11 D(3,2,9,1) 1.3894 estimate D2E/DX2 ! ! D12 D(5,2,9,1) -178.0436 estimate D2E/DX2 ! ! D13 D(2,3,8,1) -3.7537 estimate D2E/DX2 ! ! D14 D(6,3,8,1) 179.9933 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183523 -0.002199 0.000315 2 6 0 -1.006979 -0.670918 0.000356 3 6 0 -1.003752 0.675171 0.051598 4 1 0 1.789406 0.017832 -0.914728 5 1 0 -1.741198 -1.447217 0.000476 6 1 0 -1.734747 1.454492 0.055988 7 1 0 1.731115 -0.025521 0.951138 8 8 0 0.310220 1.166073 -0.000099 9 8 0 0.306107 -1.166446 -0.054233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290302 0.000000 3 C 2.290334 1.347068 0.000000 4 H 1.097634 3.021841 3.027806 0.000000 5 H 3.262219 1.068512 2.247437 3.930539 0.000000 6 H 3.262108 2.247245 1.068510 3.927587 2.902247 7 H 1.097482 2.969458 2.963045 1.867280 3.870651 8 O 1.458601 2.260431 1.403630 2.083985 3.322288 9 O 1.458871 1.404537 2.262407 2.084020 2.067193 6 7 8 9 6 H 0.000000 7 H 3.873491 0.000000 8 O 2.065968 2.084153 0.000000 9 O 3.323635 2.084017 2.333150 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183021 -0.005766 0.020448 2 6 0 1.002797 0.677852 0.001671 3 6 0 1.009153 -0.669092 0.018785 4 1 0 -1.803783 -0.006856 -0.884789 5 1 0 1.731863 1.458953 0.009495 6 1 0 1.745165 -1.443207 -0.008545 7 1 0 -1.714983 -0.010257 0.980376 8 8 0 -0.302279 -1.167595 -0.023879 9 8 0 -0.314201 1.165520 -0.018867 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6775961 8.3607262 4.3899037 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.235585262674 -0.010895787343 0.038640552616 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.235585262674 -0.010895787343 0.038640552616 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.235585262674 -0.010895787343 0.038640552616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.235585262674 -0.010895787343 0.038640552616 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.895011050656 1.280955250456 0.003158531279 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 1.895011050656 1.280955250456 0.003158531279 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 1.895011050656 1.280955250456 0.003158531279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.895011050656 1.280955250456 0.003158531279 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.907023055274 -1.264400952114 0.035499287708 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.907023055274 -1.264400952114 0.035499287708 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.907023055274 -1.264400952114 0.035499287708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.907023055274 -1.264400952114 0.035499287708 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.408655616103 -0.012955921650 -1.672008405610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.408655616103 -0.012955921650 -1.672008405610 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.272747114048 2.757021870235 0.017943646283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.272747114048 2.757021870235 0.017943646283 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.297883709946 -2.727266314598 -0.016147344590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.297883709946 -2.727266314598 -0.016147344590 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.240848449755 -0.019382462291 1.852641710718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.240848449755 -0.019382462291 1.852641710718 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.571224030141 -2.206434231297 -0.045124359335 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.571224030141 -2.206434231297 -0.045124359335 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.571224030141 -2.206434231297 -0.045124359335 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.571224030141 -2.206434231297 -0.045124359335 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.593753447068 2.202513201587 -0.035653120217 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -0.593753447068 2.202513201587 -0.035653120217 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -0.593753447068 2.202513201587 -0.035653120217 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.593753447068 2.202513201587 -0.035653120217 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.2837126882 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= 2.26D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106435565 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17367 -19.17359 -10.29569 -10.23732 -10.23652 Alpha occ. eigenvalues -- -1.09035 -1.00107 -0.76488 -0.64591 -0.61204 Alpha occ. eigenvalues -- -0.53366 -0.50160 -0.44688 -0.43610 -0.38899 Alpha occ. eigenvalues -- -0.35543 -0.35015 -0.33965 -0.19222 Alpha virt. eigenvalues -- 0.03668 0.10293 0.11410 0.12092 0.14648 Alpha virt. eigenvalues -- 0.15777 0.16643 0.17938 0.32375 0.38213 Alpha virt. eigenvalues -- 0.48040 0.51526 0.52343 0.53564 0.58373 Alpha virt. eigenvalues -- 0.59587 0.62248 0.68187 0.73465 0.81292 Alpha virt. eigenvalues -- 0.82149 0.83575 0.87411 0.89747 0.96890 Alpha virt. eigenvalues -- 0.98856 1.02659 1.05035 1.06912 1.14597 Alpha virt. eigenvalues -- 1.20222 1.35351 1.39909 1.41136 1.44793 Alpha virt. eigenvalues -- 1.53608 1.57911 1.67189 1.71454 1.86671 Alpha virt. eigenvalues -- 1.90585 1.90898 1.93746 1.99481 2.03659 Alpha virt. eigenvalues -- 2.17094 2.17185 2.19409 2.21932 2.34527 Alpha virt. eigenvalues -- 2.38325 2.51822 2.52864 2.67785 2.70459 Alpha virt. eigenvalues -- 2.72973 2.82468 2.87363 3.08515 3.91492 Alpha virt. eigenvalues -- 3.97420 4.13353 4.29661 4.34931 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17367 -19.17359 -10.29569 -10.23732 -10.23652 1 1 C 1S 0.00002 0.00002 0.99306 0.00001 0.00000 2 2S 0.00019 0.00020 0.04847 -0.00051 -0.00003 3 2PX 0.00018 0.00019 0.00091 0.00013 0.00001 4 2PY 0.00029 -0.00028 0.00000 0.00000 0.00005 5 2PZ -0.00001 -0.00002 -0.00003 -0.00001 0.00000 6 3S -0.00192 -0.00198 -0.01382 0.00255 0.00014 7 3PX -0.00058 -0.00060 -0.00071 0.00164 0.00009 8 3PY -0.00080 0.00077 -0.00001 -0.00001 0.00039 9 3PZ 0.00004 0.00007 -0.00008 0.00007 0.00004 10 4XX 0.00016 0.00017 -0.00874 0.00027 0.00002 11 4YY 0.00030 0.00031 -0.00878 0.00001 0.00000 12 4ZZ 0.00003 0.00003 -0.00870 -0.00014 -0.00001 13 4XY 0.00017 -0.00017 0.00000 0.00000 -0.00003 14 4XZ -0.00001 -0.00001 0.00001 -0.00002 0.00000 15 4YZ -0.00001 0.00001 0.00000 0.00000 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00011 0.73915 -0.66276 17 2S 0.00025 0.00005 -0.00035 0.03595 -0.03290 18 2PX -0.00034 0.00006 -0.00001 -0.00075 0.00069 19 2PY 0.00015 0.00004 0.00016 0.00043 0.00016 20 2PZ -0.00001 0.00000 0.00000 0.00002 -0.00002 21 3S -0.00207 0.00030 0.00044 -0.00529 0.01133 22 3PX 0.00137 -0.00071 -0.00101 0.00016 -0.00022 23 3PY -0.00047 -0.00027 -0.00081 -0.00008 -0.00297 24 3PZ 0.00002 -0.00001 -0.00001 -0.00004 0.00004 25 4XX 0.00016 -0.00006 0.00014 -0.00686 0.00583 26 4YY 0.00009 -0.00012 -0.00002 -0.00690 0.00579 27 4ZZ 0.00003 -0.00003 -0.00014 -0.00730 0.00636 28 4XY -0.00012 -0.00004 0.00002 0.00001 -0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 31 3 C 1S -0.00001 0.00000 -0.00011 0.66242 0.73945 32 2S 0.00004 0.00025 -0.00035 0.03215 0.03663 33 2PX 0.00007 -0.00034 -0.00001 -0.00067 -0.00077 34 2PY -0.00003 -0.00016 -0.00016 -0.00045 0.00011 35 2PZ 0.00000 -0.00001 0.00000 -0.00003 -0.00005 36 3S 0.00037 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4XX -0.40094 0.16650 0.05536 0.02954 -0.02008 26 4YY 0.21363 0.13897 -0.13296 -0.01762 -0.00445 27 4ZZ 0.13896 -0.36032 0.12566 -0.00446 0.02710 28 4XY 0.12894 -0.02661 -0.00733 -0.02319 -0.00237 29 4XZ 0.07019 0.01274 0.38833 -0.49563 -0.30772 30 4YZ 0.04053 0.43957 -0.17121 -0.47550 0.05856 31 3 C 1S -0.05735 0.00979 0.01733 0.00212 0.00223 32 2S -0.70331 0.18121 0.16136 0.01300 0.00224 33 2PX 0.25419 -0.06859 -0.03506 -0.01631 0.01339 34 2PY -0.13731 -0.10971 0.09430 0.00454 0.01480 35 2PZ -0.00463 0.05408 -0.06280 -0.09192 0.04410 36 3S 2.34537 -1.32370 -0.37054 -0.05444 -0.03113 37 3PX -1.12915 0.56004 0.22424 0.01819 0.03112 38 3PY 1.24671 -0.71116 -0.19685 0.00054 -0.00421 39 3PZ -0.03676 0.12728 -0.09604 -0.38842 0.10262 40 4XX 0.34835 -0.20170 -0.04957 -0.02344 -0.00378 41 4YY 0.22665 0.07058 -0.11426 -0.02219 -0.00590 42 4ZZ -0.71905 0.10060 0.22617 0.05423 0.01153 43 4XY -0.02075 -0.10276 0.00431 0.00663 0.00206 44 4XZ 0.15466 0.01871 0.36179 0.50210 -0.31675 45 4YZ 0.12403 0.47628 0.15926 -0.47021 -0.05488 46 4 H 1S -0.15765 -0.05685 -0.04912 -0.00134 -0.36216 47 2S 0.06796 0.04111 0.11554 -0.00517 0.20121 48 5 H 1S -0.10690 -0.03231 0.05256 0.02037 0.00890 49 2S -0.21037 0.32690 -0.03100 0.00552 -0.02675 50 6 H 1S -0.14801 -0.10084 0.06238 0.04022 0.00298 51 2S 0.50733 -0.20594 -0.10967 -0.01566 -0.00908 52 7 H 1S -0.07957 -0.03271 0.17847 0.00787 0.33850 53 2S 0.04188 0.01891 -0.16937 -0.01146 -0.19855 54 8 O 1S 0.00721 -0.02148 0.00287 0.00290 -0.00345 55 2S -0.06518 0.05295 -0.05540 0.02591 -0.02987 56 2PX -0.18617 0.08794 0.03003 0.00058 -0.00628 57 2PY -0.05141 0.07009 -0.01974 0.00756 -0.00150 58 2PZ -0.02253 -0.03755 -0.00834 -0.08547 0.06986 59 3S -0.34717 0.45686 0.10614 -0.08420 0.11122 60 3PX -0.12111 -0.05216 0.07255 0.02239 0.04708 61 3PY 0.01606 0.10456 0.01430 -0.05925 0.04205 62 3PZ 0.07230 0.15785 0.04929 0.32205 -0.28702 63 4XX 0.19200 -0.15405 -0.01677 -0.01368 0.01924 64 4YY 0.00888 -0.02762 0.00333 -0.03242 0.02541 65 4ZZ -0.23534 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0.20340 82 4XZ -0.54431 0.05237 -0.01222 -0.00532 -0.00805 83 4YZ -0.04007 -0.04104 -0.03448 -0.00962 0.00343 76 77 78 79 80 V V V V V Eigenvalues -- 2.82468 2.87363 3.08515 3.91492 3.97420 1 1 C 1S -0.09165 -0.00066 0.00018 -0.12456 -0.00184 2 2S 0.24538 0.00241 -0.00032 1.06001 0.01665 3 2PX 0.40996 0.00538 0.00150 -0.16788 -0.00228 4 2PY 0.00417 -0.43398 -0.34501 -0.00057 -0.07299 5 2PZ -0.02262 -0.00297 -0.00089 0.00102 0.00461 6 3S 1.96320 0.01349 -0.00157 -1.82594 -0.02804 7 3PX 0.47205 0.00734 0.00336 -0.71999 -0.01036 8 3PY 0.00472 -0.53169 -0.63492 0.00276 -0.51324 9 3PZ -0.03110 0.00128 -0.00154 0.06693 -0.02510 10 4XX -0.20636 0.00502 0.00530 -0.60438 -0.01024 11 4YY 0.56838 -0.00383 -0.00533 -0.44919 -0.00674 12 4ZZ -0.50546 -0.00251 0.00085 -0.57609 -0.00886 13 4XY -0.00220 -0.49575 -0.51421 -0.00243 0.08049 14 4XZ -0.03696 -0.00398 -0.00270 0.00054 0.00122 15 4YZ 0.00156 0.05042 0.01197 0.00036 -0.01385 16 2 C 1S 0.02039 -0.00142 -0.02641 0.07929 -0.03987 17 2S -0.20370 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0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00053 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00578 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00036 0.00000 0.00000 0.00000 74 3S -0.00490 0.00000 -0.00001 -0.00026 0.00001 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02487 0.00000 -0.00015 0.00001 0.00003 77 3PZ 0.00000 0.00344 0.00000 0.00000 0.00000 78 4XX -0.00015 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00159 67 4XZ 0.00000 0.00053 68 4YZ 0.00000 0.00000 0.00136 69 9 O 1S 0.00000 0.00000 0.00000 2.07591 70 2S 0.00000 0.00000 0.00000 -0.04184 0.50773 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04091 0.45209 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00178 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00411 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00610 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53325 72 2PY 0.00000 0.65638 73 2PZ 0.00000 0.00000 0.82927 74 3S 0.00000 0.00000 0.00000 0.73485 75 3PX 0.14011 0.00000 0.00000 0.00000 0.14875 76 3PY 0.00000 0.21210 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29947 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00142 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01133 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00799 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27380 77 3PZ 0.00000 0.43456 78 4XX 0.00000 0.00000 0.00093 79 4YY 0.00000 0.00000 -0.00010 0.00286 80 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00056 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00054 83 4YZ 0.00000 0.00000 0.00135 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71445 3 2PX 0.65014 4 2PY 0.51491 5 2PZ 0.79074 6 3S 0.47701 7 3PX 0.17873 8 3PY 0.10656 9 3PZ 0.30039 10 4XX 0.00120 11 4YY 0.00069 12 4ZZ 0.01129 13 4XY 0.02353 14 4XZ 0.02134 15 4YZ 0.00918 16 2 C 1S 1.99165 17 2S 0.70998 18 2PX 0.61096 19 2PY 0.76909 20 2PZ 0.64302 21 3S 0.45814 22 3PX 0.11501 23 3PY 0.15829 24 3PZ 0.44780 25 4XX 0.01068 26 4YY 0.01126 27 4ZZ -0.02642 28 4XY 0.01984 29 4XZ 0.00854 30 4YZ 0.00857 31 3 C 1S 1.99165 32 2S 0.70987 33 2PX 0.61257 34 2PY 0.76758 35 2PZ 0.64343 36 3S 0.45844 37 3PX 0.11549 38 3PY 0.15782 39 3PZ 0.44798 40 4XX 0.01080 41 4YY 0.01103 42 4ZZ -0.02641 43 4XY 0.01999 44 4XZ 0.00849 45 4YZ 0.00868 46 4 H 1S 0.53787 47 2S 0.30358 48 5 H 1S 0.53001 49 2S 0.30440 50 6 H 1S 0.52998 51 2S 0.30440 52 7 H 1S 0.53870 53 2S 0.30697 54 8 O 1S 1.99242 55 2S 0.90349 56 2PX 0.80715 57 2PY 0.95172 58 2PZ 1.13643 59 3S 1.00760 60 3PX 0.40706 61 3PY 0.56959 62 3PZ 0.69972 63 4XX 0.01069 64 4YY -0.00027 65 4ZZ -0.01521 66 4XY 0.01068 67 4XZ 0.00435 68 4YZ 0.00340 69 9 O 1S 1.99242 70 2S 0.90354 71 2PX 0.80786 72 2PY 0.95020 73 2PZ 1.13663 74 3S 1.00832 75 3PX 0.40844 76 3PY 0.56829 77 3PZ 0.70008 78 4XX 0.01064 79 4YY -0.00012 80 4ZZ -0.01526 81 4XY 0.01056 82 4XZ 0.00433 83 4YZ 0.00337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.664044 -0.055480 -0.055674 0.362193 0.006282 0.006263 2 C -0.055480 4.823139 0.620464 0.004242 0.373581 -0.039553 3 C -0.055674 0.620464 4.823860 0.005326 -0.039688 0.373785 4 H 0.362193 0.004242 0.005326 0.609246 -0.000200 -0.000159 5 H 0.006282 0.373581 -0.039688 -0.000200 0.528599 0.000581 6 H 0.006263 -0.039553 0.373785 -0.000159 0.000581 0.528260 7 H 0.358194 0.005920 0.004660 -0.060745 -0.000144 -0.000197 8 O 0.253441 -0.041977 0.246167 -0.039451 0.002620 -0.037202 9 O 0.252885 0.246074 -0.041478 -0.039002 -0.037222 0.002599 7 8 9 1 C 0.358194 0.253441 0.252885 2 C 0.005920 -0.041977 0.246074 3 C 0.004660 0.246167 -0.041478 4 H -0.060745 -0.039451 -0.039002 5 H -0.000144 0.002620 -0.037222 6 H -0.000197 -0.037202 0.002599 7 H 0.625704 -0.043577 -0.044149 8 O -0.043577 8.187757 -0.038971 9 O -0.044149 -0.038971 8.188573 Mulliken charges: 1 1 C 0.207852 2 C 0.063589 3 C 0.062578 4 H 0.158550 5 H 0.165592 6 H 0.165623 7 H 0.154334 8 O -0.488808 9 O -0.489310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520735 2 C 0.229181 3 C 0.228201 8 O -0.488808 9 O -0.489310 Electronic spatial extent (au): = 302.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4514 Y= 0.0007 Z= 0.0645 Tot= 0.4560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0920 YY= -30.8872 ZZ= -29.3300 XY= 0.0383 XZ= -0.0245 YZ= 0.0152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6777 YY= -3.1174 ZZ= -1.5603 XY= 0.0383 XZ= -0.0245 YZ= 0.0152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5129 YYY= 0.0882 ZZZ= -0.1871 XYY= 6.8385 XXY= -0.0745 XXZ= -0.2484 XZZ= -3.9296 YZZ= -0.0173 YYZ= 0.0130 XYZ= 0.0638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3616 YYYY= -158.7839 ZZZZ= -33.7525 XXXY= -0.1055 XXXZ= 0.5249 YYYX= 0.0988 YYYZ= 0.1039 ZZZX= -0.1135 ZZZY= 0.0519 XXYY= -47.7181 XXZZ= -36.5286 YYZZ= -33.0017 XXYZ= 0.1420 YYXZ= -0.1151 ZZXY= -0.0043 N-N= 1.752837126882D+02 E-N=-9.755643008450D+02 KE= 2.646127591236D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173674 29.027915 2 O -19.173586 29.027886 3 O -10.295690 15.889700 4 O -10.237322 15.875527 5 O -10.236524 15.888019 6 O -1.090355 2.291351 7 O -1.001067 2.777478 8 O -0.764876 1.738112 9 O -0.645909 1.927941 10 O -0.612042 1.723074 11 O -0.533665 1.301847 12 O -0.501602 1.206677 13 O -0.446878 1.662041 14 O -0.436098 1.804020 15 O -0.388986 2.025437 16 O -0.355429 1.403346 17 O -0.350148 2.487775 18 O -0.339654 2.258790 19 O -0.192224 1.989443 20 V 0.036681 1.663175 21 V 0.102928 1.948038 22 V 0.114097 1.037928 23 V 0.120923 1.635895 24 V 0.146478 1.754236 25 V 0.157771 1.349756 26 V 0.166428 1.086117 27 V 0.179385 2.406103 28 V 0.323750 1.880999 29 V 0.382130 2.385839 30 V 0.480403 1.826271 31 V 0.515264 2.407358 32 V 0.523426 1.964874 33 V 0.535639 2.556173 34 V 0.583727 1.888611 35 V 0.595871 2.515857 36 V 0.622479 2.149866 37 V 0.681870 2.089449 38 V 0.734651 2.133365 39 V 0.812916 2.623526 40 V 0.821492 2.620511 41 V 0.835747 2.750865 42 V 0.874113 2.484948 43 V 0.897472 2.613338 44 V 0.968896 3.521331 45 V 0.988558 2.264061 46 V 1.026591 2.781183 47 V 1.050355 2.605154 48 V 1.069124 3.144079 49 V 1.145970 2.835812 50 V 1.202216 2.591918 51 V 1.353511 3.100617 52 V 1.399094 2.620342 53 V 1.411360 2.501083 54 V 1.447928 2.698037 55 V 1.536084 2.851417 56 V 1.579106 2.694728 57 V 1.671894 2.897835 58 V 1.714542 2.723696 59 V 1.866706 3.325793 60 V 1.905853 3.537244 61 V 1.908978 3.927695 62 V 1.937457 3.434312 63 V 1.994814 3.372674 64 V 2.036586 3.774141 65 V 2.170938 3.692142 66 V 2.171849 3.760728 67 V 2.194092 3.500484 68 V 2.219321 3.450849 69 V 2.345273 3.593800 70 V 2.383248 3.667700 71 V 2.518223 3.764364 72 V 2.528635 4.271322 73 V 2.677854 4.350904 74 V 2.704595 4.246346 75 V 2.729729 4.853454 76 V 2.824676 4.585366 77 V 2.873630 4.573628 78 V 3.085155 4.784417 79 V 3.914918 10.587607 80 V 3.974196 10.867062 81 V 4.133530 10.238810 82 V 4.296613 10.181592 83 V 4.349305 9.997250 Total kinetic energy from orbitals= 2.646127591236D+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 -0.034991970 0.000059078 -0.001783214 2 6 0.020507892 0.018612457 0.001781275 3 6 0.020199727 -0.019201854 -0.004580028 4 1 0.004947603 -0.000006693 0.006512669 5 1 -0.009844884 -0.000403235 0.000276831 6 1 -0.009924241 0.000381332 0.001293407 7 1 0.005968791 -0.000000086 -0.004903370 8 8 0.002016920 -0.012624536 0.001083063 9 8 0.001120162 0.013183538 0.000319366 ------------------------------------------------------------------- Cartesian Forces: Max 0.034991970 RMS 0.011319147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021849754 RMS 0.006743927 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 --- 0.01064 0.02009 0.02399 0.02626 0.07760 Eigenvalues --- 0.10080 0.11297 0.11669 0.15956 0.15999 Eigenvalues --- 0.22516 0.23565 0.33945 0.33962 0.35154 Eigenvalues --- 0.36229 0.37419 0.37419 0.42691 0.44464 Eigenvalues --- 0.53215 RFO step: Lambda=-5.75066554D-03 EMin= 1.06419035D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651534 RMS(Int)= 0.00089070 Iteration 2 RMS(Cart)= 0.00071930 RMS(Int)= 0.00042078 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00042078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 -0.00270 0.00000 -0.00782 -0.00782 2.06641 R2 2.07394 -0.00127 0.00000 -0.00368 -0.00368 2.07026 R3 2.75636 -0.01502 0.00000 -0.03937 -0.03921 2.71715 R4 2.75687 -0.01484 0.00000 -0.03903 -0.03894 2.71793 R5 2.54559 -0.02185 0.00000 -0.03920 -0.03935 2.50624 R6 2.01919 0.00706 0.00000 0.01858 0.01858 2.03777 R7 2.65419 -0.01135 0.00000 -0.02519 -0.02527 2.62892 R8 2.01919 0.00707 0.00000 0.01862 0.01862 2.03781 R9 2.65248 -0.01058 0.00000 -0.02329 -0.02332 2.62916 A1 2.03445 -0.00760 0.00000 -0.07491 -0.07488 1.95957 A2 1.89192 0.00081 0.00000 0.01259 0.01209 1.90402 A3 1.89165 0.00129 0.00000 0.01564 0.01515 1.90680 A4 1.89231 0.00129 0.00000 0.01507 0.01445 1.90676 A5 1.89180 0.00090 0.00000 0.01276 0.01215 1.90395 A6 1.85365 0.00437 0.00000 0.02773 0.02748 1.88112 A7 2.38567 -0.00816 0.00000 -0.04538 -0.04532 2.34035 A8 1.93028 0.00244 0.00000 0.00705 0.00690 1.93718 A9 1.96718 0.00572 0.00000 0.03840 0.03847 2.00565 A10 2.38523 -0.00832 0.00000 -0.04547 -0.04567 2.33956 A11 1.92871 0.00276 0.00000 0.00919 0.00889 1.93761 A12 1.96654 0.00563 0.00000 0.03894 0.03882 2.00536 A13 1.85495 -0.00501 0.00000 -0.02246 -0.02222 1.83273 A14 1.85383 -0.00456 0.00000 -0.02110 -0.02094 1.83289 D1 2.10701 0.00403 0.00000 0.03448 0.03477 2.14178 D2 -1.95239 -0.00405 0.00000 -0.04058 -0.04095 -1.99334 D3 0.07749 -0.00012 0.00000 -0.00410 -0.00421 0.07328 D4 -2.09228 -0.00417 0.00000 -0.04699 -0.04729 -2.13957 D5 1.96764 0.00385 0.00000 0.02755 0.02792 1.99556 D6 -0.06258 -0.00035 0.00000 -0.01047 -0.01028 -0.07286 D7 -0.07492 0.00103 0.00000 0.02840 0.02791 -0.04701 D8 -3.12853 -0.00052 0.00000 -0.01775 -0.01780 3.13685 D9 3.07998 0.00095 0.00000 0.02096 0.02013 3.10011 D10 0.02637 -0.00060 0.00000 -0.02519 -0.02558 0.00079 D11 0.02425 0.00051 0.00000 0.02132 0.02124 0.04549 D12 -3.10745 0.00056 0.00000 0.01642 0.01573 -3.09172 D13 -0.06551 0.00053 0.00000 0.01861 0.01879 -0.04672 D14 3.14148 0.00011 0.00000 -0.01143 -0.01311 3.12836 Item Value Threshold Converged? Maximum Force 0.021850 0.000450 NO RMS Force 0.006744 0.000300 NO Maximum Displacement 0.072100 0.001800 NO RMS Displacement 0.026812 0.001200 NO Predicted change in Energy=-2.972161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159597 -0.002107 -0.001134 2 6 0 -0.986780 -0.660790 0.000975 3 6 0 -0.983454 0.664917 0.038526 4 1 0 1.801294 0.022847 -0.886198 5 1 0 -1.762377 -1.409851 0.014353 6 1 0 -1.756661 1.416338 0.057993 7 1 0 1.736773 -0.031213 0.929574 8 8 0 0.315497 1.161899 0.000746 9 8 0 0.309806 -1.160772 -0.064025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245173 0.000000 3 C 2.244807 1.326243 0.000000 4 H 1.093497 3.004629 3.003696 0.000000 5 H 3.243442 1.078342 2.216296 3.945044 0.000000 6 H 3.243462 2.215949 1.078361 3.936034 2.826532 7 H 1.095536 2.945575 2.945878 1.817722 3.870701 8 O 1.437852 2.240117 1.391291 2.071643 3.306304 9 O 1.438264 1.391166 2.239683 2.073996 2.088571 6 7 8 9 6 H 0.000000 7 H 3.880611 0.000000 8 O 2.088506 2.075154 0.000000 9 O 3.305552 2.073494 2.323581 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155255 0.002589 0.021395 2 6 0 0.991193 0.660885 0.006857 3 6 0 0.987846 -0.665350 0.009738 4 1 0 -1.810852 0.000848 -0.853777 5 1 0 1.767250 1.409301 0.027592 6 1 0 1.760917 -1.417061 -0.002683 7 1 0 -1.717657 0.007345 0.961544 8 8 0 -0.311769 -1.161109 -0.020525 9 8 0 -0.306027 1.162462 -0.024552 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8961050 8.5012157 4.4772939 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 177.0172167879 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000293 -0.000161 0.003548 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109871695 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.008744724 -0.000099822 -0.000451257 2 6 0.002702260 -0.006184358 0.000380172 3 6 0.002501134 0.006325559 -0.000857327 4 1 0.003286987 -0.000233826 0.000049733 5 1 -0.002108526 0.002238792 -0.000379289 6 1 -0.002065998 -0.002215085 0.000858316 7 1 0.003251451 0.000170409 0.000493982 8 8 0.000432294 -0.005568448 -0.000378192 9 8 0.000745122 0.005566779 0.000283861 ------------------------------------------------------------------- Cartesian Forces: Max 0.008744724 RMS 0.003183072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714633 RMS 0.001584139 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.44D-03 DEPred=-2.97D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3020D-01 Trust test= 1.16D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01059 0.02044 0.02360 0.02584 0.07378 Eigenvalues --- 0.08659 0.11604 0.11968 0.14065 0.15995 Eigenvalues --- 0.22509 0.24513 0.33220 0.33959 0.34683 Eigenvalues --- 0.36247 0.37419 0.37896 0.42676 0.44374 Eigenvalues --- 0.56750 RFO step: Lambda=-4.59702380D-04 EMin= 1.05870294D-02 Quartic linear search produced a step of 0.21384. Iteration 1 RMS(Cart)= 0.01512553 RMS(Int)= 0.00025267 Iteration 2 RMS(Cart)= 0.00020027 RMS(Int)= 0.00013195 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06641 0.00188 -0.00167 0.00785 0.00617 2.07258 R2 2.07026 0.00213 -0.00079 0.00812 0.00734 2.07760 R3 2.71715 -0.00279 -0.00838 -0.00443 -0.01277 2.70438 R4 2.71793 -0.00304 -0.00833 -0.00527 -0.01357 2.70436 R5 2.50624 0.00126 -0.00842 0.00899 0.00053 2.50677 R6 2.03777 -0.00004 0.00397 -0.00279 0.00118 2.03895 R7 2.62892 -0.00141 -0.00540 0.00011 -0.00531 2.62361 R8 2.03781 -0.00005 0.00398 -0.00281 0.00117 2.03898 R9 2.62916 -0.00153 -0.00499 -0.00052 -0.00552 2.62364 A1 1.95957 -0.00258 -0.01601 -0.01777 -0.03375 1.92581 A2 1.90402 0.00102 0.00259 0.00879 0.01126 1.91528 A3 1.90680 0.00058 0.00324 0.00418 0.00729 1.91409 A4 1.90676 0.00060 0.00309 0.00402 0.00693 1.91370 A5 1.90395 0.00098 0.00260 0.00794 0.01039 1.91434 A6 1.88112 -0.00053 0.00588 -0.00685 -0.00106 1.88006 A7 2.34035 -0.00257 -0.00969 -0.01465 -0.02432 2.31603 A8 1.93718 -0.00108 0.00148 -0.00494 -0.00351 1.93366 A9 2.00565 0.00365 0.00823 0.01958 0.02783 2.03348 A10 2.33956 -0.00243 -0.00977 -0.01366 -0.02347 2.31609 A11 1.93761 -0.00127 0.00190 -0.00633 -0.00453 1.93308 A12 2.00536 0.00371 0.00830 0.01998 0.02825 2.03361 A13 1.83273 0.00148 -0.00475 0.00887 0.00415 1.83688 A14 1.83289 0.00139 -0.00448 0.00844 0.00400 1.83689 D1 2.14178 0.00111 0.00744 0.01933 0.02686 2.16865 D2 -1.99334 -0.00105 -0.00876 0.00555 -0.00330 -1.99663 D3 0.07328 0.00016 -0.00090 0.01336 0.01243 0.08571 D4 -2.13957 -0.00127 -0.01011 -0.01324 -0.02342 -2.16300 D5 1.99556 0.00092 0.00597 0.00098 0.00707 2.00263 D6 -0.07286 -0.00004 -0.00220 -0.00432 -0.00644 -0.07930 D7 -0.04701 0.00050 0.00597 0.01520 0.02100 -0.02601 D8 3.13685 0.00021 -0.00381 0.01498 0.01117 -3.13517 D9 3.10011 0.00050 0.00430 0.01653 0.02055 3.12067 D10 0.00079 0.00020 -0.00547 0.01632 0.01072 0.01150 D11 0.04549 -0.00010 0.00454 -0.00692 -0.00241 0.04308 D12 -3.09172 -0.00008 0.00336 -0.00576 -0.00261 -3.09434 D13 -0.04672 -0.00021 0.00402 -0.01830 -0.01421 -0.06093 D14 3.12836 -0.00031 -0.00280 -0.01771 -0.02107 3.10730 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.001584 0.000300 NO Maximum Displacement 0.037354 0.001800 NO RMS Displacement 0.015139 0.001200 NO Predicted change in Energy=-3.573651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156967 -0.002100 -0.002756 2 6 0 -0.984656 -0.660830 -0.001225 3 6 0 -0.981662 0.665124 0.037594 4 1 0 1.821061 0.015643 -0.875427 5 1 0 -1.778551 -1.391410 0.011166 6 1 0 -1.772831 1.397966 0.072203 7 1 0 1.745964 -0.024103 0.925317 8 8 0 0.316138 1.155899 -0.011675 9 8 0 0.311266 -1.154921 -0.064386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240642 0.000000 3 C 2.240658 1.326525 0.000000 4 H 1.096764 3.015608 3.018392 0.000000 5 H 3.247713 1.078967 2.205689 3.965230 0.000000 6 H 3.248002 2.205731 1.078982 3.965461 2.790050 7 H 1.099418 2.952996 2.950090 1.802748 3.889397 8 O 1.431096 2.234430 1.388370 2.076306 3.298033 9 O 1.431085 1.388355 2.234867 2.075449 2.104512 6 7 8 9 6 H 0.000000 7 H 3.889987 0.000000 8 O 2.104619 2.077200 0.000000 9 O 3.298386 2.077648 2.311426 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152021 -0.001295 0.024101 2 6 0 0.987408 0.664251 0.004970 3 6 0 0.988899 -0.662254 0.012093 4 1 0 -1.830871 -0.000380 -0.837325 5 1 0 1.779290 1.396935 0.021335 6 1 0 1.782652 -1.393107 0.015696 7 1 0 -1.725141 -0.003395 0.962317 8 8 0 -0.308133 -1.155979 -0.026825 9 8 0 -0.310822 1.155445 -0.024301 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8872253 8.5834321 4.4960986 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 177.3649112436 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000286 -0.000304 -0.001721 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110233382 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.001384244 0.000014490 0.000087522 2 6 0.000178188 -0.003106302 0.001169471 3 6 0.000178574 0.002986764 -0.000944687 4 1 0.000258012 0.000150613 -0.000434211 5 1 0.000244229 0.000492165 -0.000206819 6 1 0.000269940 -0.000506044 0.000227957 7 1 0.000242884 -0.000116740 0.000667173 8 8 0.000102685 0.000039790 0.000002151 9 8 -0.000090267 0.000045264 -0.000568557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003106302 RMS 0.000956155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002287793 RMS 0.000491889 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-04 DEPred=-3.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 8.4853D-01 2.6912D-01 Trust test= 1.01D+00 RLast= 8.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01038 0.02081 0.02344 0.02511 0.07292 Eigenvalues --- 0.08853 0.11649 0.12056 0.13615 0.15997 Eigenvalues --- 0.22512 0.25134 0.32337 0.33965 0.34706 Eigenvalues --- 0.36236 0.37419 0.37990 0.42655 0.44063 Eigenvalues --- 0.58570 RFO step: Lambda=-5.00309923D-05 EMin= 1.03830157D-02 Quartic linear search produced a step of 0.04378. Iteration 1 RMS(Cart)= 0.00531104 RMS(Int)= 0.00004582 Iteration 2 RMS(Cart)= 0.00003660 RMS(Int)= 0.00002652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07258 0.00050 0.00027 0.00156 0.00183 2.07441 R2 2.07760 0.00070 0.00032 0.00220 0.00252 2.08012 R3 2.70438 -0.00012 -0.00056 -0.00118 -0.00174 2.70264 R4 2.70436 -0.00001 -0.00059 -0.00094 -0.00154 2.70282 R5 2.50677 0.00229 0.00002 0.00414 0.00417 2.51094 R6 2.03895 -0.00052 0.00005 -0.00123 -0.00118 2.03777 R7 2.62361 -0.00053 -0.00023 -0.00148 -0.00172 2.62189 R8 2.03898 -0.00053 0.00005 -0.00128 -0.00123 2.03775 R9 2.62364 -0.00044 -0.00024 -0.00118 -0.00141 2.62222 A1 1.92581 0.00012 -0.00148 -0.00056 -0.00204 1.92377 A2 1.91528 -0.00044 0.00049 -0.00214 -0.00165 1.91363 A3 1.91409 -0.00010 0.00032 0.00035 0.00067 1.91476 A4 1.91370 -0.00005 0.00030 0.00075 0.00107 1.91477 A5 1.91434 -0.00032 0.00045 -0.00113 -0.00067 1.91367 A6 1.88006 0.00082 -0.00005 0.00281 0.00273 1.88279 A7 2.31603 -0.00008 -0.00106 -0.00179 -0.00288 2.31315 A8 1.93366 -0.00021 -0.00015 -0.00040 -0.00062 1.93304 A9 2.03348 0.00030 0.00122 0.00225 0.00345 2.03693 A10 2.31609 -0.00014 -0.00103 -0.00200 -0.00306 2.31303 A11 1.93308 -0.00009 -0.00020 0.00034 0.00009 1.93317 A12 2.03361 0.00024 0.00124 0.00204 0.00326 2.03687 A13 1.83688 -0.00030 0.00018 -0.00180 -0.00164 1.83525 A14 1.83689 -0.00023 0.00018 -0.00178 -0.00166 1.83523 D1 2.16865 0.00015 0.00118 0.00622 0.00739 2.17603 D2 -1.99663 -0.00002 -0.00014 0.00464 0.00449 -1.99214 D3 0.08571 0.00005 0.00054 0.00536 0.00591 0.09162 D4 -2.16300 -0.00015 -0.00103 -0.01455 -0.01558 -2.17857 D5 2.00263 -0.00002 0.00031 -0.01335 -0.01306 1.98958 D6 -0.07930 -0.00026 -0.00028 -0.01527 -0.01557 -0.09488 D7 -0.02601 0.00035 0.00092 0.01501 0.01590 -0.01011 D8 -3.13517 0.00000 0.00049 -0.00011 0.00035 -3.13482 D9 3.12067 -0.00003 0.00090 -0.00269 -0.00180 3.11886 D10 0.01150 -0.00038 0.00047 -0.01780 -0.01735 -0.00585 D11 0.04308 0.00036 -0.00011 0.02022 0.02009 0.06318 D12 -3.09434 0.00005 -0.00011 0.00569 0.00551 -3.08883 D13 -0.06093 0.00024 -0.00062 0.00742 0.00681 -0.05412 D14 3.10730 -0.00005 -0.00092 -0.00492 -0.00590 3.10140 Item Value Threshold Converged? Maximum Force 0.002288 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.017856 0.001800 NO RMS Displacement 0.005315 0.001200 NO Predicted change in Energy=-2.570962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155066 -0.002117 -0.003745 2 6 0 -0.983240 -0.662108 0.003633 3 6 0 -0.980395 0.666285 0.033476 4 1 0 1.825404 0.019421 -0.872768 5 1 0 -1.778816 -1.389899 0.017927 6 1 0 -1.773195 1.396177 0.072489 7 1 0 1.740634 -0.028161 0.927967 8 8 0 0.316828 1.156611 -0.014333 9 8 0 0.311409 -1.154942 -0.073835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.237855 0.000000 3 C 2.237932 1.328731 0.000000 4 H 1.097733 3.020107 3.018646 0.000000 5 H 3.245623 1.078343 2.205812 3.971136 0.000000 6 H 3.245882 2.205744 1.078330 3.967226 2.786615 7 H 1.100753 2.945466 2.947265 1.803357 3.881885 8 O 1.430177 2.235674 1.387621 2.075069 3.298101 9 O 1.430271 1.387445 2.235428 2.075959 2.105389 6 7 8 9 6 H 0.000000 7 H 3.886846 0.000000 8 O 2.105499 2.078181 0.000000 9 O 3.297756 2.077481 2.312325 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149799 0.000739 0.027268 2 6 0 0.987507 0.663796 0.010731 3 6 0 0.986755 -0.664932 0.008332 4 1 0 -1.836260 -0.000777 -0.829346 5 1 0 1.782369 1.392305 0.027840 6 1 0 1.780989 -1.394280 0.014778 7 1 0 -1.717856 0.003215 0.970115 8 8 0 -0.310568 -1.156041 -0.027134 9 8 0 -0.308934 1.156281 -0.030537 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9020857 8.5734317 4.4979339 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 177.3899619473 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000203 -0.000335 0.000862 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110255237 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000976124 -0.000054564 -0.000023688 2 6 -0.000264012 0.000119190 -0.000023935 3 6 -0.000183833 -0.000055485 0.000365866 4 1 -0.000168418 -0.000127731 0.000069513 5 1 0.000069869 0.000005560 -0.000229143 6 1 0.000092979 0.000014395 0.000230482 7 1 -0.000234561 0.000113483 0.000206889 8 8 -0.000268279 0.000075524 -0.000588839 9 8 -0.000019869 -0.000090373 -0.000007145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976124 RMS 0.000266958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305675 RMS 0.000158348 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= -2.19D-05 DEPred=-2.57D-05 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3214D-01 Trust test= 8.50D-01 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00727 0.02321 0.02342 0.03019 0.07274 Eigenvalues --- 0.09607 0.11671 0.12514 0.13868 0.15999 Eigenvalues --- 0.22515 0.26088 0.33105 0.34178 0.34695 Eigenvalues --- 0.36261 0.37419 0.37718 0.42696 0.44507 Eigenvalues --- 0.56750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.37271291D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87084 0.12916 Iteration 1 RMS(Cart)= 0.00549096 RMS(Int)= 0.00002648 Iteration 2 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07441 -0.00016 -0.00024 0.00039 0.00015 2.07456 R2 2.08012 0.00005 -0.00033 0.00126 0.00093 2.08105 R3 2.70264 0.00028 0.00022 -0.00040 -0.00018 2.70246 R4 2.70282 0.00017 0.00020 -0.00051 -0.00031 2.70251 R5 2.51094 -0.00007 -0.00054 0.00153 0.00100 2.51193 R6 2.03777 -0.00006 0.00015 -0.00055 -0.00040 2.03737 R7 2.62189 0.00022 0.00022 -0.00052 -0.00030 2.62159 R8 2.03775 -0.00005 0.00016 -0.00056 -0.00040 2.03735 R9 2.62222 0.00007 0.00018 -0.00071 -0.00053 2.62169 A1 1.92377 0.00019 0.00026 0.00044 0.00070 1.92448 A2 1.91363 0.00017 0.00021 0.00029 0.00052 1.91414 A3 1.91476 -0.00012 -0.00009 -0.00046 -0.00055 1.91422 A4 1.91477 -0.00013 -0.00014 -0.00066 -0.00079 1.91398 A5 1.91367 0.00015 0.00009 0.00028 0.00037 1.91404 A6 1.88279 -0.00027 -0.00035 0.00010 -0.00028 1.88251 A7 2.31315 0.00005 0.00037 -0.00130 -0.00092 2.31223 A8 1.93304 0.00000 0.00008 -0.00036 -0.00029 1.93276 A9 2.03693 -0.00006 -0.00044 0.00161 0.00118 2.03811 A10 2.31303 0.00009 0.00039 -0.00119 -0.00079 2.31225 A11 1.93317 -0.00004 -0.00001 -0.00031 -0.00034 1.93283 A12 2.03687 -0.00005 -0.00042 0.00152 0.00111 2.03798 A13 1.83525 0.00017 0.00021 -0.00054 -0.00036 1.83489 A14 1.83523 0.00012 0.00021 -0.00048 -0.00028 1.83495 D1 2.17603 -0.00002 -0.00095 0.01487 0.01391 2.18994 D2 -1.99214 0.00024 -0.00058 0.01518 0.01461 -1.97753 D3 0.09162 0.00019 -0.00076 0.01520 0.01444 0.10605 D4 -2.17857 0.00000 0.00201 -0.01353 -0.01152 -2.19009 D5 1.98958 -0.00025 0.00169 -0.01396 -0.01228 1.97730 D6 -0.09488 -0.00002 0.00201 -0.01339 -0.01137 -0.10625 D7 -0.01011 0.00006 -0.00205 0.00925 0.00720 -0.00291 D8 -3.13482 0.00021 -0.00005 0.00852 0.00848 -3.12634 D9 3.11886 0.00014 0.00023 0.00400 0.00423 3.12309 D10 -0.00585 0.00030 0.00224 0.00326 0.00551 -0.00034 D11 0.06318 -0.00015 -0.00260 0.00643 0.00384 0.06702 D12 -3.08883 -0.00008 -0.00071 0.00208 0.00137 -3.08745 D13 -0.05412 -0.00031 -0.00088 -0.01149 -0.01237 -0.06649 D14 3.10140 -0.00018 0.00076 -0.01207 -0.01130 3.09010 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.019126 0.001800 NO RMS Displacement 0.005493 0.001200 NO Predicted change in Energy=-9.530185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154882 -0.002073 -0.005250 2 6 0 -0.982779 -0.662441 0.003950 3 6 0 -0.979852 0.666456 0.034772 4 1 0 1.831185 0.016694 -0.869803 5 1 0 -1.778893 -1.389328 0.018237 6 1 0 -1.772826 1.395455 0.080513 7 1 0 1.733676 -0.025210 0.931343 8 8 0 0.316714 1.156478 -0.024454 9 8 0 0.311590 -1.154764 -0.078497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.237357 0.000000 3 C 2.237325 1.329258 0.000000 4 H 1.097812 3.023750 3.023637 0.000000 5 H 3.245314 1.078131 2.205671 3.974692 0.000000 6 H 3.245291 2.205669 1.078118 3.974038 2.785485 7 H 1.101247 2.940281 2.940320 1.804271 3.877206 8 O 1.430082 2.235611 1.387341 2.075414 3.297653 9 O 1.430106 1.387288 2.235508 2.075488 2.105824 6 7 8 9 6 H 0.000000 7 H 3.877855 0.000000 8 O 2.105780 2.077911 0.000000 9 O 3.297528 2.077980 2.311879 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149406 0.000406 0.031037 2 6 0 0.987085 0.664305 0.010857 3 6 0 0.986598 -0.664953 0.010834 4 1 0 -1.843655 0.000471 -0.819380 5 1 0 1.782343 1.392124 0.025377 6 1 0 1.781339 -1.393360 0.023015 7 1 0 -1.708473 0.000733 0.979819 8 8 0 -0.310263 -1.155847 -0.032627 9 8 0 -0.309390 1.156032 -0.033024 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9041694 8.5730685 4.4994521 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 177.4012708112 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000432 -0.000134 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110270740 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.001100901 -0.000003898 0.000010440 2 6 -0.000262560 0.000895170 0.000239925 3 6 -0.000259889 -0.000863359 0.000144075 4 1 -0.000257200 -0.000018167 0.000267599 5 1 0.000030012 -0.000179788 -0.000048102 6 1 0.000023805 0.000182172 0.000055405 7 1 -0.000289306 -0.000002638 0.000031342 8 8 -0.000074902 0.000216927 -0.000382156 9 8 -0.000010859 -0.000226419 -0.000318529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100901 RMS 0.000366178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553848 RMS 0.000176357 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-05 DEPred=-9.53D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 8.4853D-01 1.1644D-01 Trust test= 1.63D+00 RLast= 3.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00139 0.02337 0.02484 0.03862 0.07281 Eigenvalues --- 0.09013 0.11671 0.12908 0.15141 0.16014 Eigenvalues --- 0.22509 0.25928 0.33637 0.34130 0.34942 Eigenvalues --- 0.36246 0.37419 0.38867 0.42717 0.45264 Eigenvalues --- 0.69460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.45599832D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89092 -1.66572 -0.22521 Iteration 1 RMS(Cart)= 0.03158954 RMS(Int)= 0.00084373 Iteration 2 RMS(Cart)= 0.00095128 RMS(Int)= 0.00036712 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00036712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07456 -0.00037 0.00069 -0.00144 -0.00075 2.07381 R2 2.08105 -0.00013 0.00233 0.00190 0.00423 2.08529 R3 2.70246 0.00025 -0.00073 0.00007 -0.00084 2.70162 R4 2.70251 0.00021 -0.00094 -0.00020 -0.00129 2.70122 R5 2.51193 -0.00055 0.00282 0.00081 0.00384 2.51577 R6 2.03737 0.00010 -0.00103 -0.00037 -0.00139 2.03598 R7 2.62159 0.00030 -0.00095 0.00010 -0.00074 2.62085 R8 2.03735 0.00011 -0.00103 -0.00033 -0.00136 2.03599 R9 2.62169 0.00026 -0.00132 -0.00022 -0.00149 2.62020 A1 1.92448 0.00014 0.00087 0.00249 0.00335 1.92782 A2 1.91414 0.00005 0.00060 0.00054 0.00142 1.91556 A3 1.91422 0.00002 -0.00088 0.00028 -0.00031 1.91391 A4 1.91398 0.00003 -0.00125 -0.00035 -0.00134 1.91263 A5 1.91404 0.00003 0.00055 -0.00025 0.00056 1.91461 A6 1.88251 -0.00029 0.00009 -0.00282 -0.00385 1.87865 A7 2.31223 0.00012 -0.00239 -0.00123 -0.00357 2.30866 A8 1.93276 0.00007 -0.00068 -0.00109 -0.00230 1.93046 A9 2.03811 -0.00019 0.00300 0.00207 0.00511 2.04322 A10 2.31225 0.00013 -0.00218 -0.00106 -0.00303 2.30922 A11 1.93283 0.00004 -0.00061 -0.00109 -0.00215 1.93068 A12 2.03798 -0.00017 0.00282 0.00220 0.00524 2.04322 A13 1.83489 0.00009 -0.00105 -0.00095 -0.00320 1.83168 A14 1.83495 0.00007 -0.00091 -0.00112 -0.00310 1.83185 D1 2.18994 0.00002 0.02797 0.05295 0.08075 2.27069 D2 -1.97753 0.00025 0.02863 0.05615 0.08494 -1.89260 D3 0.10605 0.00013 0.02863 0.05398 0.08259 0.18864 D4 -2.19009 -0.00002 -0.02528 -0.05466 -0.07978 -2.26987 D5 1.97730 -0.00023 -0.02616 -0.05777 -0.08409 1.89321 D6 -0.10625 -0.00012 -0.02501 -0.05553 -0.08052 -0.18676 D7 -0.00291 0.00003 0.01720 0.02211 0.03927 0.03637 D8 -3.12634 0.00007 0.01611 0.01885 0.03486 -3.09148 D9 3.12309 -0.00001 0.00760 0.00047 0.00811 3.13120 D10 -0.00034 0.00002 0.00651 -0.00279 0.00370 0.00336 D11 0.06702 0.00007 0.01179 0.03662 0.04836 0.11537 D12 -3.08745 0.00004 0.00384 0.01872 0.02239 -3.06507 D13 -0.06649 -0.00011 -0.02186 -0.03229 -0.05407 -0.12056 D14 3.09010 -0.00008 -0.02269 -0.03495 -0.05765 3.03245 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.100597 0.001800 NO RMS Displacement 0.031668 0.001200 NO Predicted change in Energy=-3.717232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153633 -0.001780 -0.014570 2 6 0 -0.979677 -0.663893 0.011382 3 6 0 -0.976816 0.667138 0.037477 4 1 0 1.866651 0.010651 -0.848698 5 1 0 -1.777558 -1.387533 0.033962 6 1 0 -1.769318 1.392633 0.117366 7 1 0 1.688998 -0.018614 0.950201 8 8 0 0.315951 1.155008 -0.077688 9 8 0 0.311832 -1.152342 -0.118621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233849 0.000000 3 C 2.233601 1.331290 0.000000 4 H 1.097415 3.048989 3.049850 0.000000 5 H 3.242614 1.077394 2.205192 4.001783 0.000000 6 H 3.241210 2.205463 1.077397 4.007921 2.781430 7 H 1.103485 2.901653 2.899980 1.807887 3.838026 8 O 1.429635 2.234947 1.386552 2.075737 3.295415 9 O 1.429423 1.386895 2.235059 2.074374 2.108114 6 7 8 9 6 H 0.000000 7 H 3.826902 0.000000 8 O 2.107809 2.078269 0.000000 9 O 3.296024 2.079497 2.307717 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146784 -0.000219 0.054985 2 6 0 0.985182 0.665756 0.019260 3 6 0 0.985125 -0.665534 0.018997 4 1 0 -1.888623 0.002361 -0.753711 5 1 0 1.782338 1.390491 0.028214 6 1 0 1.780969 -1.390793 0.056622 7 1 0 -1.647978 -0.003622 1.038078 8 8 0 -0.310195 -1.153759 -0.060432 9 8 0 -0.310785 1.153953 -0.055649 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9129221 8.5750162 4.5118572 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 177.4791889014 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000185 -0.002744 -0.000231 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110331196 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000745754 0.000146436 0.000022116 2 6 -0.000224529 0.003728354 -0.000029652 3 6 -0.000376877 -0.003764937 0.000566932 4 1 -0.000687091 0.000143662 0.000877651 5 1 -0.000075784 -0.000875865 0.000578494 6 1 -0.000199347 0.000825485 -0.000532029 7 1 -0.000554564 -0.000169707 -0.000514218 8 8 0.000918646 0.000922123 -0.000115065 9 8 0.000453791 -0.000955550 -0.000854228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764937 RMS 0.001165871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091191 RMS 0.000552802 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.05D-05 DEPred=-3.72D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8787D-01 Trust test= 1.63D+00 RLast= 2.29D-01 DXMaxT set to 6.88D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.02334 0.02826 0.04093 0.07327 Eigenvalues --- 0.08570 0.11639 0.12874 0.15767 0.16077 Eigenvalues --- 0.22452 0.27746 0.33036 0.33773 0.35449 Eigenvalues --- 0.36221 0.37419 0.40158 0.42737 0.45549 Eigenvalues --- 1.07014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.49318266D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90269 -1.14119 0.49185 -0.25334 Iteration 1 RMS(Cart)= 0.06074423 RMS(Int)= 0.00321004 Iteration 2 RMS(Cart)= 0.00344291 RMS(Int)= 0.00160643 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00160643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00160643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07381 -0.00111 -0.00025 -0.00264 -0.00288 2.07093 R2 2.08529 -0.00072 0.00423 0.00277 0.00701 2.09229 R3 2.70162 -0.00013 -0.00116 -0.00130 -0.00320 2.69842 R4 2.70122 0.00008 -0.00148 -0.00117 -0.00340 2.69782 R5 2.51577 -0.00209 0.00428 0.00247 0.00768 2.52345 R6 2.03598 0.00066 -0.00146 -0.00044 -0.00190 2.03408 R7 2.62085 0.00060 -0.00104 0.00032 -0.00038 2.62047 R8 2.03599 0.00066 -0.00145 -0.00044 -0.00188 2.03410 R9 2.62020 0.00084 -0.00158 0.00011 -0.00117 2.61903 A1 1.92782 0.00010 0.00234 0.00471 0.00697 1.93479 A2 1.91556 -0.00025 0.00074 0.00029 0.00232 1.91788 A3 1.91391 0.00010 0.00002 -0.00034 0.00101 1.91491 A4 1.91263 0.00012 -0.00075 -0.00191 -0.00154 1.91109 A5 1.91461 -0.00027 0.00025 -0.00106 0.00027 1.91488 A6 1.87865 0.00021 -0.00272 -0.00187 -0.00951 1.86914 A7 2.30866 0.00038 -0.00373 -0.00040 -0.00376 2.30490 A8 1.93046 0.00039 -0.00217 -0.00167 -0.00617 1.92428 A9 2.04322 -0.00077 0.00521 0.00120 0.00670 2.04992 A10 2.30922 0.00032 -0.00332 -0.00018 -0.00261 2.30660 A11 1.93068 0.00038 -0.00184 -0.00143 -0.00509 1.92559 A12 2.04322 -0.00070 0.00529 0.00158 0.00776 2.05097 A13 1.83168 -0.00052 -0.00322 -0.00715 -0.01533 1.81635 A14 1.83185 -0.00050 -0.00315 -0.00702 -0.01506 1.81680 D1 2.27069 0.00017 0.07144 0.08226 0.15289 2.42358 D2 -1.89260 0.00021 0.07433 0.08706 0.16202 -1.73057 D3 0.18864 0.00007 0.07260 0.08362 0.15598 0.34462 D4 -2.26987 -0.00013 -0.07322 -0.08249 -0.15495 -2.42482 D5 1.89321 -0.00014 -0.07628 -0.08743 -0.16442 1.72880 D6 -0.18676 -0.00025 -0.07391 -0.08343 -0.15718 -0.34394 D7 0.03637 -0.00034 0.03776 0.02180 0.05945 0.09582 D8 -3.09148 -0.00029 0.02954 0.02412 0.05318 -3.03830 D9 3.13120 -0.00036 0.00585 -0.00197 0.00423 3.13543 D10 0.00336 -0.00031 -0.00237 0.00034 -0.00205 0.00131 D11 0.11537 0.00034 0.04783 0.05194 0.09912 0.21449 D12 -3.06507 0.00035 0.02128 0.03215 0.05269 -3.01238 D13 -0.12056 0.00013 -0.04413 -0.05246 -0.09589 -0.21645 D14 3.03245 0.00017 -0.05084 -0.05052 -0.10107 2.93139 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.184269 0.001800 NO RMS Displacement 0.061378 0.001200 NO Predicted change in Energy=-3.766106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146635 -0.001041 -0.032319 2 6 0 -0.969581 -0.666999 0.025797 3 6 0 -0.967265 0.668254 0.041834 4 1 0 1.926324 0.004964 -0.802398 5 1 0 -1.768070 -1.387324 0.072244 6 1 0 -1.753124 1.390456 0.181435 7 1 0 1.593265 -0.010624 0.980749 8 8 0 0.313941 1.150144 -0.175199 9 8 0 0.311571 -1.146563 -0.201334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219290 0.000000 3 C 2.218565 1.335352 0.000000 4 H 1.095888 3.086050 3.086347 0.000000 5 H 3.229275 1.076388 2.206267 4.043762 0.000000 6 H 3.223439 2.207099 1.076400 4.052882 2.779965 7 H 1.107193 2.812639 2.810471 1.814052 3.744229 8 O 1.427944 2.233794 1.385933 2.074752 3.291617 9 O 1.427626 1.386693 2.233408 2.072370 2.111330 6 7 8 9 6 H 0.000000 7 H 3.714868 0.000000 8 O 2.111325 2.078526 0.000000 9 O 3.293317 2.080965 2.296857 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135602 0.002299 0.101793 2 6 0 0.981309 0.665403 0.036765 3 6 0 0.977521 -0.669935 0.032195 4 1 0 -1.962262 0.008997 -0.617622 5 1 0 1.782478 1.384212 0.043975 6 1 0 1.769267 -1.394919 0.110773 7 1 0 -1.517508 -0.003534 1.141019 8 8 0 -0.315707 -1.147251 -0.111122 9 8 0 -0.310711 1.149581 -0.101712 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9583534 8.5656336 4.5539272 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 177.7408393982 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= 2.26D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000196 -0.005636 0.001285 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110288804 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000624116 0.000379491 -0.000795566 2 6 -0.000566788 0.008000870 -0.001303472 3 6 -0.000853701 -0.007959598 0.001386834 4 1 -0.001432311 0.000229843 0.001235785 5 1 -0.000388358 -0.001702005 0.001437596 6 1 -0.000819714 0.001595645 -0.001251928 7 1 -0.001115663 -0.000318926 -0.001451953 8 8 0.002814535 0.001553395 0.001038279 9 8 0.001737884 -0.001778714 -0.000295574 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000870 RMS 0.002493531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004610449 RMS 0.001187619 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 DE= 4.24D-05 DEPred=-3.77D-05 R=-1.13D+00 Trust test=-1.13D+00 RLast= 4.35D-01 DXMaxT set to 3.44D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53445. Iteration 1 RMS(Cart)= 0.03310646 RMS(Int)= 0.00085569 Iteration 2 RMS(Cart)= 0.00097452 RMS(Int)= 0.00032410 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00032410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07093 -0.00189 0.00154 0.00000 0.00154 2.07247 R2 2.09229 -0.00178 -0.00374 0.00000 -0.00374 2.08855 R3 2.69842 -0.00090 0.00171 0.00000 0.00186 2.70028 R4 2.69782 -0.00041 0.00181 0.00000 0.00196 2.69978 R5 2.52345 -0.00461 -0.00410 0.00000 -0.00428 2.51916 R6 2.03408 0.00149 0.00102 0.00000 0.00102 2.03509 R7 2.62047 0.00158 0.00020 0.00000 0.00014 2.62061 R8 2.03410 0.00151 0.00101 0.00000 0.00101 2.03511 R9 2.61903 0.00208 0.00062 0.00000 0.00057 2.61960 A1 1.93479 0.00029 -0.00372 0.00000 -0.00371 1.93108 A2 1.91788 -0.00032 -0.00124 0.00000 -0.00148 1.91640 A3 1.91491 0.00022 -0.00054 0.00000 -0.00079 1.91412 A4 1.91109 -0.00013 0.00082 0.00000 0.00059 1.91168 A5 1.91488 -0.00084 -0.00015 0.00000 -0.00037 1.91451 A6 1.86914 0.00080 0.00509 0.00000 0.00608 1.87521 A7 2.30490 0.00053 0.00201 0.00000 0.00192 2.30682 A8 1.92428 0.00080 0.00330 0.00000 0.00376 1.92805 A9 2.04992 -0.00130 -0.00358 0.00000 -0.00366 2.04626 A10 2.30660 0.00046 0.00140 0.00000 0.00121 2.30781 A11 1.92559 0.00065 0.00272 0.00000 0.00309 1.92868 A12 2.05097 -0.00111 -0.00415 0.00000 -0.00433 2.04664 A13 1.81635 -0.00102 0.00819 0.00000 0.00920 1.82555 A14 1.81680 -0.00108 0.00805 0.00000 0.00904 1.82583 D1 2.42358 0.00008 -0.08171 0.00000 -0.08155 2.34203 D2 -1.73057 0.00015 -0.08659 0.00000 -0.08673 -1.81730 D3 0.34462 -0.00047 -0.08336 0.00000 -0.08334 0.26127 D4 -2.42482 -0.00001 0.08281 0.00000 0.08267 -2.34215 D5 1.72880 0.00002 0.08787 0.00000 0.08802 1.81682 D6 -0.34394 0.00018 0.08400 0.00000 0.08400 -0.25994 D7 0.09582 -0.00095 -0.03178 0.00000 -0.03176 0.06406 D8 -3.03830 -0.00087 -0.02842 0.00000 -0.02834 -3.06664 D9 3.13543 -0.00057 -0.00226 0.00000 -0.00233 3.13310 D10 0.00131 -0.00049 0.00109 0.00000 0.00110 0.00241 D11 0.21449 0.00010 -0.05298 0.00000 -0.05285 0.16164 D12 -3.01238 0.00052 -0.02816 0.00000 -0.02803 -3.04041 D13 -0.21645 0.00062 0.05125 0.00000 0.05112 -0.16533 D14 2.93139 0.00068 0.05402 0.00000 0.05395 2.98534 Item Value Threshold Converged? Maximum Force 0.004610 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.098865 0.001800 NO RMS Displacement 0.033000 0.001200 NO Predicted change in Energy=-6.405280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150849 -0.001470 -0.022913 2 6 0 -0.975552 -0.665234 0.018118 3 6 0 -0.972873 0.667676 0.039536 4 1 0 1.895500 0.007815 -0.828002 5 1 0 -1.773878 -1.387256 0.051698 6 1 0 -1.763060 1.391416 0.147188 7 1 0 1.645582 -0.015013 0.965291 8 8 0 0.315275 1.153355 -0.123043 9 8 0 0.311853 -1.150021 -0.157060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227969 0.000000 3 C 2.227521 1.333084 0.000000 4 H 1.096704 3.067875 3.068486 0.000000 5 H 3.237283 1.076925 2.205562 4.022988 0.000000 6 H 3.234182 2.206046 1.076933 4.031180 2.780334 7 H 1.105211 2.861864 2.859964 1.810769 3.796105 8 O 1.428926 2.234597 1.386233 2.075173 3.293903 9 O 1.428664 1.386765 2.234545 2.073328 2.109534 6 7 8 9 6 H 0.000000 7 H 3.777059 0.000000 8 O 2.109307 2.078286 0.000000 9 O 3.294956 2.080083 2.303630 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142288 0.000633 0.076618 2 6 0 0.983491 0.665837 0.027475 3 6 0 0.982130 -0.667245 0.025228 4 1 0 -1.924691 0.004882 -0.691879 5 1 0 1.782354 1.388001 0.035607 6 1 0 1.776727 -1.391940 0.081948 7 1 0 -1.589061 -0.003944 1.087491 8 8 0 -0.312228 -1.151331 -0.084034 9 8 0 -0.310938 1.152287 -0.077102 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9319839 8.5700906 4.5283044 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 177.5819151483 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000084 -0.002566 0.000439 Ang= -0.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000111 0.003076 -0.000846 Ang= 0.37 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110362327 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000753805 0.000243369 -0.000159515 2 6 -0.000339704 0.005703721 -0.000531934 3 6 -0.000563754 -0.005717268 0.001023827 4 1 -0.001000802 0.000186248 0.001137072 5 1 -0.000216026 -0.001262697 0.000974571 6 1 -0.000460170 0.001188131 -0.000881380 7 1 -0.000763831 -0.000238955 -0.000910664 8 8 0.001659119 0.001152054 0.000182313 9 8 0.000931362 -0.001254603 -0.000834289 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717268 RMS 0.001760447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003305593 RMS 0.000834625 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.02344 0.02824 0.04154 0.07447 Eigenvalues --- 0.10104 0.11612 0.13045 0.15955 0.16053 Eigenvalues --- 0.22376 0.28028 0.33701 0.34624 0.35443 Eigenvalues --- 0.36161 0.37419 0.39929 0.42649 0.45479 Eigenvalues --- 1.09500 RFO step: Lambda=-4.73705529D-05 EMin= 1.15945395D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00913708 RMS(Int)= 0.00006703 Iteration 2 RMS(Cart)= 0.00007423 RMS(Int)= 0.00002416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07247 -0.00151 0.00000 -0.00196 -0.00196 2.07051 R2 2.08855 -0.00115 0.00000 -0.00040 -0.00040 2.08815 R3 2.70028 -0.00043 0.00000 -0.00001 -0.00001 2.70026 R4 2.69978 -0.00011 0.00000 0.00029 0.00028 2.70006 R5 2.51916 -0.00331 0.00000 -0.00016 -0.00015 2.51902 R6 2.03509 0.00104 0.00000 0.00031 0.00031 2.03541 R7 2.62061 0.00100 0.00000 0.00148 0.00148 2.62209 R8 2.03511 0.00105 0.00000 0.00032 0.00032 2.03543 R9 2.61960 0.00136 0.00000 0.00164 0.00165 2.62125 A1 1.93108 0.00013 0.00000 0.00449 0.00449 1.93557 A2 1.91640 -0.00029 0.00000 -0.00044 -0.00042 1.91597 A3 1.91412 0.00016 0.00000 0.00004 0.00005 1.91417 A4 1.91168 0.00009 0.00000 -0.00177 -0.00175 1.90992 A5 1.91451 -0.00045 0.00000 -0.00255 -0.00253 1.91197 A6 1.87521 0.00036 0.00000 0.00008 0.00001 1.87522 A7 2.30682 0.00046 0.00000 0.00232 0.00234 2.30916 A8 1.92805 0.00057 0.00000 -0.00011 -0.00015 1.92790 A9 2.04626 -0.00102 0.00000 -0.00238 -0.00237 2.04389 A10 2.30781 0.00040 0.00000 0.00222 0.00223 2.31004 A11 1.92868 0.00050 0.00000 -0.00012 -0.00014 1.92854 A12 2.04664 -0.00090 0.00000 -0.00212 -0.00211 2.04453 A13 1.82555 -0.00072 0.00000 -0.00316 -0.00322 1.82233 A14 1.82583 -0.00072 0.00000 -0.00343 -0.00351 1.82233 D1 2.34203 0.00017 -0.00001 0.02011 0.02009 2.36212 D2 -1.81730 0.00021 -0.00001 0.02426 0.02426 -1.79304 D3 0.26127 -0.00007 -0.00001 0.02027 0.02026 0.28153 D4 -2.34215 -0.00012 0.00001 -0.02152 -0.02150 -2.36365 D5 1.81682 -0.00009 0.00001 -0.02548 -0.02548 1.79134 D6 -0.25994 -0.00017 0.00001 -0.02198 -0.02197 -0.28192 D7 0.06406 -0.00063 0.00000 -0.00260 -0.00260 0.06146 D8 -3.06664 -0.00052 0.00000 0.00003 0.00002 -3.06661 D9 3.13310 -0.00050 0.00000 -0.00572 -0.00572 3.12738 D10 0.00241 -0.00039 0.00000 -0.00309 -0.00309 -0.00069 D11 0.16164 0.00032 -0.00001 0.01543 0.01541 0.17706 D12 -3.04041 0.00048 0.00000 0.01303 0.01302 -3.02738 D13 -0.16533 0.00027 0.00001 -0.01067 -0.01064 -0.17598 D14 2.98534 0.00036 0.00001 -0.00851 -0.00850 2.97684 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.031268 0.001800 NO RMS Displacement 0.009159 0.001200 NO Predicted change in Energy=-2.380401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149842 -0.001388 -0.025870 2 6 0 -0.974066 -0.665150 0.019831 3 6 0 -0.971578 0.667693 0.040506 4 1 0 1.902658 0.008921 -0.821893 5 1 0 -1.770278 -1.389360 0.060936 6 1 0 -1.759747 1.393189 0.152747 7 1 0 1.629035 -0.016721 0.969701 8 8 0 0.315768 1.153770 -0.134215 9 8 0 0.312062 -1.149686 -0.170933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.225680 0.000000 3 C 2.225421 1.333006 0.000000 4 H 1.095669 3.072200 3.072287 0.000000 5 H 3.234363 1.077090 2.206764 4.028032 0.000000 6 H 3.231479 2.207198 1.077104 4.034765 2.784084 7 H 1.104999 2.845848 2.845174 1.812549 3.776947 8 O 1.428919 2.235145 1.387104 2.074078 3.295024 9 O 1.428812 1.387549 2.235018 2.072707 2.108874 6 7 8 9 6 H 0.000000 7 H 3.760200 0.000000 8 O 2.108893 2.076861 0.000000 9 O 3.295963 2.078238 2.303751 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140501 0.000813 0.083009 2 6 0 0.982906 0.665641 0.030109 3 6 0 0.981490 -0.667359 0.026458 4 1 0 -1.933788 0.004360 -0.672752 5 1 0 1.780184 1.389731 0.042927 6 1 0 1.774432 -1.394041 0.084156 7 1 0 -1.567147 -0.002530 1.102315 8 8 0 -0.313218 -1.151378 -0.089809 9 8 0 -0.311414 1.152367 -0.084453 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9409767 8.5598478 4.5323411 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 177.5874537890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000894 0.000079 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110401999 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.000221711 0.000148217 0.000041266 2 6 -0.000124435 0.004934329 -0.000781849 3 6 -0.000226032 -0.004955049 0.001116236 4 1 -0.000627186 0.000132493 0.001000291 5 1 -0.000327828 -0.000971713 0.000911832 6 1 -0.000543688 0.000918687 -0.000801229 7 1 -0.000314167 -0.000165466 -0.000876524 8 8 0.001239755 0.000570654 0.000054689 9 8 0.000701868 -0.000612152 -0.000664714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955049 RMS 0.001491236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003185563 RMS 0.000714982 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 6 8 9 DE= -3.97D-05 DEPred=-2.38D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 5.7843D-01 1.8300D-01 Trust test= 1.67D+00 RLast= 6.10D-02 DXMaxT set to 3.44D-01 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.02095 0.02347 0.03440 0.07601 Eigenvalues --- 0.10897 0.11605 0.12896 0.14380 0.15991 Eigenvalues --- 0.22350 0.26729 0.33715 0.34061 0.35375 Eigenvalues --- 0.36109 0.37419 0.38846 0.42481 0.44775 Eigenvalues --- 0.75762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.33941074D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.02411 -2.02411 Iteration 1 RMS(Cart)= 0.01455254 RMS(Int)= 0.00020034 Iteration 2 RMS(Cart)= 0.00020583 RMS(Int)= 0.00010745 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07051 -0.00116 -0.00396 -0.00052 -0.00448 2.06604 R2 2.08815 -0.00092 -0.00081 -0.00144 -0.00225 2.08590 R3 2.70026 -0.00049 -0.00003 -0.00010 -0.00016 2.70010 R4 2.70006 -0.00027 0.00057 0.00005 0.00056 2.70062 R5 2.51902 -0.00319 -0.00030 -0.00333 -0.00358 2.51544 R6 2.03541 0.00093 0.00063 0.00099 0.00162 2.03702 R7 2.62209 0.00074 0.00300 0.00073 0.00374 2.62583 R8 2.03543 0.00093 0.00065 0.00093 0.00158 2.03702 R9 2.62125 0.00102 0.00333 0.00091 0.00428 2.62552 A1 1.93557 -0.00016 0.00908 -0.00253 0.00656 1.94213 A2 1.91597 -0.00012 -0.00085 -0.00098 -0.00175 1.91423 A3 1.91417 0.00020 0.00011 -0.00041 -0.00022 1.91395 A4 1.90992 0.00022 -0.00355 0.00203 -0.00145 1.90847 A5 1.91197 -0.00016 -0.00513 0.00170 -0.00335 1.90862 A6 1.87522 0.00002 0.00002 0.00028 -0.00003 1.87520 A7 2.30916 0.00023 0.00474 0.00120 0.00599 2.31515 A8 1.92790 0.00043 -0.00030 0.00075 0.00031 1.92821 A9 2.04389 -0.00065 -0.00479 -0.00106 -0.00580 2.03809 A10 2.31004 0.00019 0.00451 0.00092 0.00543 2.31548 A11 1.92854 0.00038 -0.00029 0.00054 0.00011 1.92865 A12 2.04453 -0.00058 -0.00427 -0.00159 -0.00586 2.03868 A13 1.82233 -0.00044 -0.00653 0.00085 -0.00596 1.81637 A14 1.82233 -0.00043 -0.00710 0.00106 -0.00638 1.81594 D1 2.36212 0.00018 0.04067 -0.01013 0.03049 2.39260 D2 -1.79304 0.00004 0.04910 -0.01258 0.03657 -1.75647 D3 0.28153 -0.00001 0.04100 -0.00926 0.03175 0.31328 D4 -2.36365 -0.00012 -0.04353 0.01221 -0.03127 -2.39492 D5 1.79134 0.00005 -0.05157 0.01451 -0.03710 1.75424 D6 -0.28192 -0.00014 -0.04448 0.01097 -0.03351 -0.31542 D7 0.06146 -0.00063 -0.00526 -0.02466 -0.02996 0.03150 D8 -3.06661 -0.00042 0.00005 -0.01190 -0.01189 -3.07851 D9 3.12738 -0.00045 -0.01157 -0.00968 -0.02127 3.10612 D10 -0.00069 -0.00024 -0.00626 0.00309 -0.00320 -0.00389 D11 0.17706 0.00024 0.03119 -0.00862 0.02250 0.19956 D12 -3.02738 0.00043 0.02636 0.00392 0.03019 -2.99720 D13 -0.17598 0.00012 -0.02155 0.00384 -0.01763 -0.19361 D14 2.97684 0.00028 -0.01719 0.01442 -0.00283 2.97401 Item Value Threshold Converged? Maximum Force 0.003186 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.047299 0.001800 NO RMS Displacement 0.014605 0.001200 NO Predicted change in Energy=-5.293360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148118 -0.001399 -0.029763 2 6 0 -0.972173 -0.663882 0.020245 3 6 0 -0.969632 0.667011 0.044378 4 1 0 1.912102 0.012765 -0.811704 5 1 0 -1.763046 -1.393885 0.080087 6 1 0 -1.754787 1.397177 0.155502 7 1 0 1.604006 -0.022647 0.975281 8 8 0 0.316971 1.154772 -0.148195 9 8 0 0.312137 -1.148643 -0.195020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221941 0.000000 3 C 2.221966 1.331114 0.000000 4 H 1.093299 3.077179 3.076573 0.000000 5 H 3.228926 1.077945 2.208636 4.034931 0.000000 6 H 3.227567 2.208787 1.077942 4.037097 2.792093 7 H 1.103811 2.821343 2.822378 1.813695 3.744156 8 O 1.428832 2.235568 1.389367 2.070958 3.297611 9 O 1.429106 1.389527 2.235362 2.071003 2.107656 6 7 8 9 6 H 0.000000 7 H 3.737569 0.000000 8 O 2.107883 2.074843 0.000000 9 O 3.297915 2.075186 2.303896 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137546 0.001158 0.093090 2 6 0 0.982234 0.664450 0.033117 3 6 0 0.980734 -0.666658 0.029490 4 1 0 -1.945875 0.002632 -0.643052 5 1 0 1.775455 1.393787 0.061966 6 1 0 1.770832 -1.398248 0.079287 7 1 0 -1.533983 0.000951 1.123253 8 8 0 -0.315052 -1.151498 -0.097830 9 8 0 -0.312317 1.152396 -0.096625 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9537245 8.5466687 4.5394496 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 177.6042478405 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000155 -0.001351 0.000115 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110462529 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000914384 -0.000066653 -0.000166358 2 6 0.000309017 0.001126860 -0.000807042 3 6 0.000380576 -0.001135355 0.000678586 4 1 0.000378198 -0.000003445 0.000424500 5 1 -0.000358897 -0.000057123 0.000476465 6 1 -0.000449696 0.000060930 -0.000335492 7 1 0.000434474 -0.000012821 -0.000294940 8 8 0.000111100 -0.000615727 0.000036348 9 8 0.000109612 0.000703335 -0.000012066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135355 RMS 0.000507556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227871 RMS 0.000304471 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 DE= -6.05D-05 DEPred=-5.29D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.7843D-01 3.0497D-01 Trust test= 1.14D+00 RLast= 1.02D-01 DXMaxT set to 3.44D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.01596 0.02352 0.03520 0.07709 Eigenvalues --- 0.11258 0.11595 0.12837 0.15949 0.16012 Eigenvalues --- 0.22307 0.29269 0.33717 0.34570 0.35271 Eigenvalues --- 0.36101 0.37419 0.38527 0.42423 0.44897 Eigenvalues --- 0.66550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.15574537D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74620 -2.47510 1.72890 Iteration 1 RMS(Cart)= 0.00365776 RMS(Int)= 0.00013193 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00013100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00004 0.00004 0.00029 0.00033 2.06636 R2 2.08590 -0.00009 -0.00098 0.00052 -0.00046 2.08544 R3 2.70010 -0.00039 -0.00010 -0.00071 -0.00078 2.69932 R4 2.70062 -0.00047 -0.00007 -0.00106 -0.00108 2.69954 R5 2.51544 -0.00123 -0.00241 0.00046 -0.00200 2.51344 R6 2.03702 0.00033 0.00067 0.00008 0.00075 2.03777 R7 2.62583 -0.00002 0.00023 -0.00017 0.00006 2.62588 R8 2.03702 0.00033 0.00062 0.00014 0.00076 2.03778 R9 2.62552 0.00002 0.00034 -0.00012 0.00019 2.62571 A1 1.94213 -0.00054 -0.00287 -0.00184 -0.00470 1.93743 A2 1.91423 0.00024 -0.00058 0.00230 0.00163 1.91585 A3 1.91395 0.00024 -0.00026 0.00216 0.00182 1.91577 A4 1.90847 0.00022 0.00195 -0.00104 0.00083 1.90931 A5 1.90862 0.00020 0.00188 -0.00134 0.00046 1.90908 A6 1.87520 -0.00037 -0.00004 -0.00020 0.00013 1.87533 A7 2.31515 -0.00025 0.00042 -0.00096 -0.00068 2.31447 A8 1.92821 0.00001 0.00049 -0.00031 0.00033 1.92854 A9 2.03809 0.00025 -0.00024 0.00140 0.00102 2.03910 A10 2.31548 -0.00022 0.00020 -0.00096 -0.00087 2.31461 A11 1.92865 -0.00003 0.00033 -0.00055 -0.00007 1.92858 A12 2.03868 0.00025 -0.00072 0.00146 0.00063 2.03930 A13 1.81637 0.00018 0.00112 -0.00045 0.00103 1.81740 A14 1.81594 0.00020 0.00130 -0.00049 0.00124 1.81718 D1 2.39260 0.00022 -0.01198 0.00894 -0.00299 2.38961 D2 -1.75647 -0.00016 -0.01466 0.00747 -0.00724 -1.76372 D3 0.31328 0.00000 -0.01133 0.00518 -0.00616 0.30712 D4 -2.39492 -0.00020 0.01385 -0.00910 0.00468 -2.39024 D5 1.75424 0.00019 0.01637 -0.00735 0.00906 1.76329 D6 -0.31542 0.00002 0.01299 -0.00526 0.00773 -0.30769 D7 0.03150 -0.00036 -0.01786 -0.00464 -0.02250 0.00900 D8 -3.07851 -0.00016 -0.00891 -0.00276 -0.01165 -3.09015 D9 3.10612 -0.00015 -0.00598 -0.00205 -0.00804 3.09808 D10 -0.00389 0.00004 0.00296 -0.00016 0.00282 -0.00107 D11 0.19956 0.00002 -0.00985 0.00333 -0.00643 0.19313 D12 -2.99720 0.00016 0.00001 0.00538 0.00543 -2.99177 D13 -0.19361 -0.00007 0.00525 -0.00306 0.00211 -0.19150 D14 2.97401 0.00010 0.01257 -0.00146 0.01109 2.98510 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.010898 0.001800 NO RMS Displacement 0.003656 0.001200 NO Predicted change in Energy=-7.474350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148242 -0.001522 -0.029557 2 6 0 -0.973072 -0.663103 0.017361 3 6 0 -0.970211 0.666639 0.046039 4 1 0 1.911867 0.014114 -0.812060 5 1 0 -1.764154 -1.393011 0.082487 6 1 0 -1.757295 1.396414 0.149735 7 1 0 1.609361 -0.024890 0.972782 8 8 0 0.317013 1.154635 -0.142460 9 8 0 0.311945 -1.148008 -0.193516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222580 0.000000 3 C 2.222610 1.330054 0.000000 4 H 1.093471 3.077245 3.077092 0.000000 5 H 3.229682 1.078340 2.207675 4.036502 0.000000 6 H 3.229321 2.207745 1.078344 4.037147 2.790243 7 H 1.103567 2.826500 2.826881 1.810716 3.747663 8 O 1.428421 2.234734 1.389467 2.071886 3.297326 9 O 1.428533 1.389558 2.234782 2.071926 2.108646 6 7 8 9 6 H 0.000000 7 H 3.745916 0.000000 8 O 2.108694 2.074899 0.000000 9 O 3.297523 2.074833 2.303214 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138038 -0.000081 0.090825 2 6 0 0.981849 0.665031 0.031087 3 6 0 0.981904 -0.665023 0.030077 4 1 0 -1.945203 0.000042 -0.646850 5 1 0 1.774664 1.395070 0.067176 6 1 0 1.774332 -1.395168 0.072182 7 1 0 -1.541028 -0.000119 1.118181 8 8 0 -0.313535 -1.151569 -0.095339 9 8 0 -0.313597 1.151646 -0.094990 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9485221 8.5571738 4.5389879 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 177.6244039007 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000240 -0.000596 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110476394 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455907 -0.000047025 0.000165196 2 6 0.000185031 -0.000098351 -0.000214196 3 6 0.000207605 0.000060310 0.000227305 4 1 0.000082245 0.000001845 0.000089151 5 1 -0.000086956 0.000055365 0.000133815 6 1 -0.000110506 -0.000058746 -0.000104453 7 1 0.000272086 0.000013444 0.000011992 8 8 -0.000021527 -0.000233918 -0.000144536 9 8 -0.000072071 0.000307076 -0.000164275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455907 RMS 0.000169123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181702 RMS 0.000091889 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 11 DE= -1.39D-05 DEPred=-7.47D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 5.7843D-01 1.0468D-01 Trust test= 1.86D+00 RLast= 3.49D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.01257 0.02350 0.03589 0.07975 Eigenvalues --- 0.09810 0.11609 0.12903 0.14913 0.15995 Eigenvalues --- 0.22324 0.27571 0.33771 0.34300 0.35146 Eigenvalues --- 0.36093 0.37419 0.38773 0.42445 0.45434 Eigenvalues --- 0.68321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.05862431D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03808 0.24145 -0.74664 0.46710 Iteration 1 RMS(Cart)= 0.00500849 RMS(Int)= 0.00003184 Iteration 2 RMS(Cart)= 0.00002483 RMS(Int)= 0.00002504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06636 -0.00001 -0.00033 -0.00011 -0.00043 2.06593 R2 2.08544 0.00012 -0.00046 0.00100 0.00054 2.08598 R3 2.69932 -0.00013 -0.00007 -0.00086 -0.00093 2.69840 R4 2.69954 -0.00014 -0.00002 -0.00100 -0.00101 2.69853 R5 2.51344 -0.00010 -0.00101 0.00072 -0.00028 2.51315 R6 2.03777 0.00003 0.00033 -0.00007 0.00026 2.03803 R7 2.62588 -0.00016 0.00036 -0.00033 0.00003 2.62591 R8 2.03778 0.00003 0.00032 -0.00006 0.00026 2.03804 R9 2.62571 -0.00010 0.00043 -0.00025 0.00017 2.62589 A1 1.93743 -0.00018 -0.00044 -0.00107 -0.00152 1.93591 A2 1.91585 -0.00001 -0.00023 0.00048 0.00023 1.91608 A3 1.91577 -0.00001 -0.00002 0.00034 0.00031 1.91608 A4 1.90931 0.00013 0.00045 0.00046 0.00089 1.91020 A5 1.90908 0.00015 0.00026 0.00073 0.00098 1.91006 A6 1.87533 -0.00007 -0.00001 -0.00092 -0.00087 1.87446 A7 2.31447 -0.00010 0.00055 -0.00098 -0.00047 2.31400 A8 1.92854 -0.00004 0.00017 -0.00071 -0.00052 1.92802 A9 2.03910 0.00013 -0.00048 0.00165 0.00112 2.04023 A10 2.31461 -0.00010 0.00044 -0.00102 -0.00062 2.31399 A11 1.92858 -0.00002 0.00009 -0.00070 -0.00059 1.92798 A12 2.03930 0.00012 -0.00063 0.00163 0.00096 2.04026 A13 1.81740 0.00003 -0.00012 -0.00156 -0.00162 1.81578 A14 1.81718 0.00006 -0.00010 -0.00144 -0.00146 1.81572 D1 2.38961 0.00005 -0.00098 0.01439 0.01342 2.40304 D2 -1.76372 -0.00011 -0.00139 0.01366 0.01227 -1.75145 D3 0.30712 0.00010 -0.00082 0.01426 0.01343 0.32055 D4 -2.39024 -0.00004 0.00148 -0.01422 -0.01275 -2.40299 D5 1.76329 0.00009 0.00187 -0.01358 -0.01170 1.75159 D6 -0.30769 -0.00010 0.00119 -0.01400 -0.01281 -0.32050 D7 0.00900 -0.00010 -0.00802 -0.00129 -0.00931 -0.00031 D8 -3.09015 -0.00001 -0.00378 0.00148 -0.00230 -3.09245 D9 3.09808 -0.00007 -0.00358 -0.00228 -0.00586 3.09221 D10 -0.00107 0.00001 0.00066 0.00049 0.00115 0.00008 D11 0.19313 0.00006 -0.00115 0.00837 0.00723 0.20037 D12 -2.99177 0.00008 0.00256 0.00747 0.01003 -2.98173 D13 -0.19150 -0.00008 0.00012 -0.00911 -0.00900 -0.20050 D14 2.98510 0.00000 0.00360 -0.00676 -0.00317 2.98192 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.015785 0.001800 NO RMS Displacement 0.005014 0.001200 NO Predicted change in Energy=-3.436127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147294 -0.001556 -0.030797 2 6 0 -0.972293 -0.662962 0.017036 3 6 0 -0.969253 0.666586 0.047619 4 1 0 1.916647 0.014525 -0.807337 5 1 0 -1.763145 -1.392745 0.088374 6 1 0 -1.756805 1.395924 0.152273 7 1 0 1.602472 -0.025753 0.974550 8 8 0 0.317016 1.154143 -0.149039 9 8 0 0.311762 -1.146895 -0.201869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220900 0.000000 3 C 2.220886 1.329903 0.000000 4 H 1.093242 3.079701 3.079700 0.000000 5 H 3.228043 1.078480 2.207435 4.040245 0.000000 6 H 3.228042 2.207433 1.078483 4.040218 2.789408 7 H 1.103855 2.819979 2.819983 1.809820 3.739165 8 O 1.427930 2.234227 1.389559 2.071451 3.296979 9 O 1.427999 1.389572 2.234269 2.071508 2.109484 6 7 8 9 6 H 0.000000 7 H 3.739258 0.000000 8 O 2.109497 2.075333 0.000000 9 O 3.297017 2.075296 2.301651 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136731 -0.000043 0.094765 2 6 0 0.981337 0.664957 0.031823 3 6 0 0.981354 -0.664946 0.031880 4 1 0 -1.950870 -0.000062 -0.634861 5 1 0 1.774353 1.394724 0.072853 6 1 0 1.774411 -1.394684 0.072723 7 1 0 -1.531362 0.000028 1.125668 8 8 0 -0.313877 -1.150814 -0.099200 9 8 0 -0.313910 1.150837 -0.099199 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9524885 8.5607612 4.5440855 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 177.6689965152 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000440 -0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478888 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 -0.000103008 -0.000024721 -0.000037144 2 6 0.000035039 -0.000375023 -0.000022955 3 6 0.000026400 0.000361211 -0.000022111 4 1 0.000023895 0.000000822 -0.000062708 5 1 0.000013906 0.000070917 -0.000002773 6 1 0.000018336 -0.000070878 0.000001065 7 1 0.000025801 0.000005188 0.000071450 8 8 -0.000017916 -0.000028702 0.000037570 9 8 -0.000022455 0.000061185 0.000037607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375023 RMS 0.000108144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245458 RMS 0.000052136 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 DE= -2.49D-06 DEPred=-3.44D-06 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 5.7843D-01 1.1072D-01 Trust test= 7.26D-01 RLast= 3.69D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.01063 0.02350 0.03569 0.08065 Eigenvalues --- 0.09419 0.11604 0.12883 0.13990 0.15993 Eigenvalues --- 0.22302 0.26854 0.33785 0.34074 0.34988 Eigenvalues --- 0.36067 0.37419 0.38554 0.42403 0.45143 Eigenvalues --- 0.67013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.53866803D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87902 0.14678 -0.05068 -0.03271 0.05759 Iteration 1 RMS(Cart)= 0.00174740 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06593 0.00006 0.00028 0.00000 0.00029 2.06621 R2 2.08598 0.00008 0.00000 0.00011 0.00011 2.08609 R3 2.69840 0.00000 0.00010 -0.00003 0.00007 2.69846 R4 2.69853 -0.00002 0.00006 -0.00006 0.00001 2.69853 R5 2.51315 0.00025 0.00008 0.00020 0.00028 2.51343 R6 2.03803 -0.00006 -0.00007 -0.00005 -0.00012 2.03791 R7 2.62591 -0.00007 -0.00018 -0.00010 -0.00028 2.62563 R8 2.03804 -0.00006 -0.00007 -0.00006 -0.00013 2.03791 R9 2.62589 -0.00006 -0.00022 -0.00003 -0.00025 2.62564 A1 1.93591 0.00002 -0.00036 0.00010 -0.00026 1.93565 A2 1.91608 -0.00002 0.00008 -0.00023 -0.00015 1.91593 A3 1.91608 -0.00002 0.00001 -0.00017 -0.00017 1.91591 A4 1.91020 -0.00002 0.00005 0.00004 0.00008 1.91028 A5 1.91006 -0.00001 0.00012 0.00007 0.00019 1.91025 A6 1.87446 0.00005 0.00011 0.00019 0.00032 1.87478 A7 2.31400 -0.00003 -0.00024 -0.00009 -0.00034 2.31366 A8 1.92802 -0.00003 0.00007 0.00000 0.00008 1.92810 A9 2.04023 0.00006 0.00017 0.00011 0.00027 2.04050 A10 2.31399 -0.00003 -0.00021 -0.00012 -0.00033 2.31366 A11 1.92798 -0.00002 0.00008 0.00003 0.00012 1.92810 A12 2.04026 0.00005 0.00017 0.00009 0.00025 2.04052 A13 1.81578 0.00000 0.00056 -0.00003 0.00055 1.81633 A14 1.81572 0.00001 0.00057 -0.00001 0.00059 1.81631 D1 2.40304 -0.00001 -0.00362 -0.00073 -0.00434 2.39870 D2 -1.75145 -0.00002 -0.00398 -0.00072 -0.00470 -1.75616 D3 0.32055 -0.00001 -0.00374 -0.00050 -0.00424 0.31631 D4 -2.40299 0.00001 0.00368 0.00060 0.00427 -2.39871 D5 1.75159 0.00001 0.00404 0.00054 0.00458 1.75617 D6 -0.32050 0.00000 0.00385 0.00034 0.00419 -0.31631 D7 -0.00031 0.00000 0.00144 -0.00088 0.00056 0.00025 D8 -3.09245 0.00000 0.00027 -0.00066 -0.00038 -3.09283 D9 3.09221 0.00001 0.00136 -0.00050 0.00086 3.09308 D10 0.00008 0.00000 0.00019 -0.00028 -0.00008 -0.00001 D11 0.20037 -0.00001 -0.00249 -0.00007 -0.00255 0.19782 D12 -2.98173 -0.00001 -0.00257 0.00025 -0.00232 -2.98405 D13 -0.20050 0.00001 0.00219 0.00050 0.00269 -0.19781 D14 2.98192 0.00001 0.00123 0.00069 0.00192 2.98385 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.001747 0.001200 NO Predicted change in Energy=-2.458969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147484 -0.001580 -0.030253 2 6 0 -0.972523 -0.663041 0.016814 3 6 0 -0.969487 0.666657 0.047290 4 1 0 1.915039 0.014507 -0.808783 5 1 0 -1.763726 -1.392475 0.086835 6 1 0 -1.757342 1.395713 0.150935 7 1 0 1.605409 -0.025658 0.973913 8 8 0 0.317050 1.154244 -0.146593 9 8 0 0.311792 -1.147100 -0.199347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221300 0.000000 3 C 2.221288 1.330050 0.000000 4 H 1.093393 3.078748 3.078742 0.000000 5 H 3.228536 1.078416 2.207352 4.039188 0.000000 6 H 3.228509 2.207351 1.078416 4.039205 2.788932 7 H 1.103913 2.822769 2.822768 1.809831 3.742481 8 O 1.427965 2.234328 1.389428 2.071489 3.296952 9 O 1.428003 1.389425 2.234327 2.071508 2.109474 6 7 8 9 6 H 0.000000 7 H 3.742416 0.000000 8 O 2.109487 2.075468 0.000000 9 O 3.296954 2.075479 2.301954 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137043 0.000069 0.093483 2 6 0 0.981508 0.664953 0.031458 3 6 0 0.981406 -0.665097 0.031442 4 1 0 -1.948910 0.000146 -0.638896 5 1 0 1.774829 1.394333 0.071770 6 1 0 1.774608 -1.394598 0.071932 7 1 0 -1.535324 0.000105 1.123044 8 8 0 -0.313867 -1.150948 -0.097894 9 8 0 -0.313686 1.151007 -0.097874 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9515873 8.5608318 4.5428384 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 177.6623199978 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000169 0.000044 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479133 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 0.000015234 -0.000011931 -0.000011951 2 6 0.000007478 -0.000081570 -0.000005169 3 6 0.000004806 0.000080752 0.000009032 4 1 0.000002572 0.000000526 -0.000009780 5 1 0.000005548 0.000015631 0.000003312 6 1 0.000005855 -0.000014875 -0.000004485 7 1 -0.000007124 -0.000000107 0.000020349 8 8 -0.000020842 -0.000000581 -0.000000166 9 8 -0.000013525 0.000012155 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081570 RMS 0.000024171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053180 RMS 0.000011549 Search for a local minimum. Step number 13 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 5 7 6 8 9 10 11 12 13 DE= -2.45D-07 DEPred=-2.46D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.19D-02 DXMaxT set to 3.44D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.01050 0.02351 0.03577 0.08099 Eigenvalues --- 0.09832 0.11607 0.12805 0.12892 0.15993 Eigenvalues --- 0.22316 0.26678 0.33664 0.33983 0.35045 Eigenvalues --- 0.36061 0.37419 0.38158 0.42415 0.44800 Eigenvalues --- 0.60318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96809 0.07590 -0.06453 0.01614 0.00440 Iteration 1 RMS(Cart)= 0.00037978 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06621 0.00001 -0.00002 0.00001 0.00000 2.06621 R2 2.08609 0.00002 0.00004 0.00003 0.00007 2.08616 R3 2.69846 0.00001 -0.00003 0.00002 0.00000 2.69846 R4 2.69853 0.00000 -0.00002 -0.00002 -0.00004 2.69849 R5 2.51343 0.00005 0.00004 0.00007 0.00010 2.51354 R6 2.03791 -0.00001 -0.00001 -0.00002 -0.00003 2.03788 R7 2.62563 -0.00001 -0.00001 -0.00002 -0.00003 2.62561 R8 2.03791 -0.00001 -0.00001 -0.00003 -0.00003 2.03788 R9 2.62564 -0.00002 -0.00001 -0.00002 -0.00003 2.62561 A1 1.93565 0.00001 0.00001 0.00011 0.00011 1.93577 A2 1.91593 0.00000 -0.00001 0.00006 0.00005 1.91599 A3 1.91591 0.00000 -0.00002 0.00007 0.00005 1.91597 A4 1.91028 -0.00001 0.00003 -0.00011 -0.00008 1.91020 A5 1.91025 -0.00001 0.00004 -0.00012 -0.00008 1.91018 A6 1.87478 0.00000 -0.00005 -0.00001 -0.00006 1.87472 A7 2.31366 -0.00001 -0.00002 -0.00005 -0.00007 2.31359 A8 1.92810 0.00000 -0.00003 -0.00001 -0.00004 1.92806 A9 2.04050 0.00001 0.00005 0.00006 0.00011 2.04061 A10 2.31366 0.00000 -0.00002 -0.00004 -0.00006 2.31360 A11 1.92810 -0.00001 -0.00003 -0.00002 -0.00005 1.92805 A12 2.04052 0.00001 0.00005 0.00006 0.00011 2.04062 A13 1.81633 0.00000 -0.00008 -0.00001 -0.00009 1.81623 A14 1.81631 0.00000 -0.00008 -0.00001 -0.00009 1.81622 D1 2.39870 0.00000 0.00066 0.00026 0.00092 2.39961 D2 -1.75616 0.00001 0.00068 0.00036 0.00104 -1.75512 D3 0.31631 0.00000 0.00071 0.00015 0.00086 0.31717 D4 -2.39871 0.00000 -0.00066 -0.00027 -0.00093 -2.39964 D5 1.75617 -0.00001 -0.00068 -0.00037 -0.00105 1.75512 D6 -0.31631 0.00000 -0.00071 -0.00017 -0.00087 -0.31718 D7 0.00025 0.00000 0.00017 -0.00023 -0.00007 0.00018 D8 -3.09283 0.00000 0.00020 -0.00012 0.00008 -3.09275 D9 3.09308 0.00000 -0.00003 -0.00014 -0.00017 3.09291 D10 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 D11 0.19782 0.00000 0.00043 0.00012 0.00055 0.19837 D12 -2.98405 0.00000 0.00027 0.00019 0.00047 -2.98359 D13 -0.19781 0.00000 -0.00045 -0.00007 -0.00052 -0.19833 D14 2.98385 0.00000 -0.00042 0.00002 -0.00039 2.98345 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.643238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9047 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7749 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7738 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4512 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4495 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4169 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5631 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4721 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9121 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5629 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.472 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9129 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0678 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0668 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.4352 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.6204 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.1229 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.436 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.6214 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.1231 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0142 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2063 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2202 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.334 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9736 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.3337 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147484 -0.001580 -0.030253 2 6 0 -0.972523 -0.663041 0.016814 3 6 0 -0.969487 0.666657 0.047290 4 1 0 1.915039 0.014507 -0.808783 5 1 0 -1.763726 -1.392475 0.086835 6 1 0 -1.757342 1.395713 0.150935 7 1 0 1.605409 -0.025658 0.973913 8 8 0 0.317050 1.154244 -0.146593 9 8 0 0.311792 -1.147100 -0.199347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221300 0.000000 3 C 2.221288 1.330050 0.000000 4 H 1.093393 3.078748 3.078742 0.000000 5 H 3.228536 1.078416 2.207352 4.039188 0.000000 6 H 3.228509 2.207351 1.078416 4.039205 2.788932 7 H 1.103913 2.822769 2.822768 1.809831 3.742481 8 O 1.427965 2.234328 1.389428 2.071489 3.296952 9 O 1.428003 1.389425 2.234327 2.071508 2.109474 6 7 8 9 6 H 0.000000 7 H 3.742416 0.000000 8 O 2.109487 2.075468 0.000000 9 O 3.296954 2.075479 2.301954 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137043 0.000069 0.093483 2 6 0 0.981508 0.664953 0.031458 3 6 0 0.981406 -0.665097 0.031442 4 1 0 -1.948910 0.000146 -0.638896 5 1 0 1.774829 1.394333 0.071770 6 1 0 1.774608 -1.394598 0.071932 7 1 0 -1.535324 0.000105 1.123044 8 8 0 -0.313867 -1.150948 -0.097894 9 8 0 -0.313686 1.151007 -0.097874 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9515873 8.5608318 4.5428384 ********************************************************************** 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 -- -19.17676 -19.17676 -10.29282 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01365 -0.76949 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50515 -0.45206 -0.44144 -0.38874 Alpha occ. eigenvalues -- -0.36710 -0.35247 -0.33773 -0.19592 Alpha virt. eigenvalues -- 0.03798 0.11561 0.11924 0.13055 0.14115 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19469 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51815 0.53318 0.54520 0.58048 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82786 0.83246 0.86840 0.89893 0.96013 Alpha virt. eigenvalues -- 1.00700 1.03437 1.05751 1.05960 1.15355 Alpha virt. eigenvalues -- 1.21343 1.28730 1.39394 1.44137 1.45411 Alpha virt. eigenvalues -- 1.51819 1.57133 1.68542 1.71636 1.86132 Alpha virt. eigenvalues -- 1.91131 1.93707 1.97945 1.99312 2.06394 Alpha virt. eigenvalues -- 2.14259 2.18736 2.24264 2.26730 2.37793 Alpha virt. eigenvalues -- 2.42053 2.52279 2.55131 2.68948 2.71593 Alpha virt. eigenvalues -- 2.72860 2.86859 2.90452 3.10267 3.91145 Alpha virt. eigenvalues -- 4.02914 4.14598 4.29394 4.33732 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29282 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00012 0.00035 0.04864 -0.00046 0.00000 3 2PX 0.00009 0.00025 0.00103 0.00016 0.00000 4 2PY -0.00040 0.00013 0.00000 0.00000 0.00001 5 2PZ -0.00003 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00090 -0.00266 -0.01356 0.00268 0.00000 7 3PX -0.00024 -0.00072 -0.00058 0.00191 0.00000 8 3PY 0.00113 -0.00038 0.00000 0.00000 0.00029 9 3PZ 0.00011 0.00033 -0.00043 0.00030 0.00000 10 4XX 0.00005 0.00016 -0.00871 0.00026 0.00000 11 4YY 0.00012 0.00036 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00018 0.00006 0.00000 0.00000 -0.00007 14 4XZ -0.00001 -0.00004 0.00000 -0.00008 0.00000 15 4YZ 0.00006 -0.00002 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70189 -0.70207 17 2S -0.00009 0.00027 -0.00034 0.03427 -0.03496 18 2PX 0.00021 -0.00029 -0.00006 -0.00078 0.00077 19 2PY -0.00003 0.00015 0.00015 0.00042 0.00010 20 2PZ 0.00002 -0.00004 0.00000 -0.00003 0.00006 21 3S 0.00129 -0.00167 0.00055 -0.00469 0.01147 22 3PX -0.00139 0.00092 -0.00114 0.00018 0.00014 23 3PY -0.00002 -0.00053 -0.00080 -0.00011 -0.00280 24 3PZ -0.00011 0.00014 0.00001 -0.00005 -0.00001 25 4XX -0.00010 0.00008 0.00018 -0.00652 0.00617 26 4YY -0.00014 0.00002 -0.00001 -0.00659 0.00628 27 4ZZ -0.00004 0.00000 -0.00012 -0.00696 0.00680 28 4XY 0.00000 -0.00011 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 -0.00001 0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70174 0.70222 32 2S 0.00023 0.00016 -0.00034 0.03426 0.03497 33 2PX -0.00034 -0.00010 -0.00006 -0.00078 -0.00077 34 2PY -0.00011 -0.00010 -0.00015 -0.00042 0.00010 35 2PZ -0.00004 -0.00002 0.00000 -0.00003 -0.00006 36 3S -0.00204 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2.71593 2.72860 1 1 C 1S 0.00001 0.07826 -0.00001 0.00283 0.00000 2 2S -0.00002 -0.41741 -0.00003 0.13908 -0.00003 3 2PX -0.00004 -0.58434 0.00005 0.07548 0.00000 4 2PY -0.04027 0.00009 0.69540 -0.00005 0.16157 5 2PZ 0.00001 0.12358 0.00001 0.00007 0.00001 6 3S -0.00015 -2.24645 0.00009 -0.18867 0.00004 7 3PX -0.00004 -0.77809 0.00010 0.17119 -0.00005 8 3PY 0.06865 0.00005 0.68732 -0.00010 -0.10366 9 3PZ 0.00002 0.19932 -0.00002 -0.09018 0.00000 10 4XX 0.00001 -0.37927 0.00015 0.50849 -0.00009 11 4YY -0.00001 -0.10808 -0.00016 -0.63932 0.00012 12 4ZZ 0.00002 0.64462 -0.00001 0.13777 -0.00003 13 4XY 0.03876 0.00001 0.83732 -0.00019 0.02157 14 4XZ 0.00003 0.03526 -0.00003 -0.12492 0.00003 15 4YZ -0.28332 0.00000 -0.13418 0.00001 -0.05729 16 2 C 1S 0.00311 0.03434 -0.01283 0.02312 -0.09731 17 2S 0.02838 -0.30999 0.05231 -0.16187 0.34179 18 2PX -0.01715 0.28977 -0.28076 0.31192 -0.28497 19 2PY 0.04730 -0.11978 0.35865 -0.17615 -0.47384 20 2PZ -0.03141 0.01818 -0.01021 0.05448 -0.02974 21 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0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44882 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53912 72 2PY 0.00000 0.66467 73 2PZ 0.00000 0.00000 0.82416 74 3S 0.00000 0.00000 0.00000 0.73073 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14726 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29540 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00790 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27081 77 3PZ 0.00000 0.42631 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67252 4 2PY 0.53052 5 2PZ 0.78007 6 3S 0.45822 7 3PX 0.18285 8 3PY 0.09873 9 3PZ 0.29808 10 4XX 0.00607 11 4YY 0.00369 12 4ZZ 0.00869 13 4XY 0.02469 14 4XZ 0.02010 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62551 19 2PY 0.77080 20 2PZ 0.64303 21 3S 0.44911 22 3PX 0.11662 23 3PY 0.16227 24 3PZ 0.43845 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62548 34 2PY 0.77082 35 2PZ 0.64304 36 3S 0.44911 37 3PX 0.11662 38 3PY 0.16228 39 3PZ 0.43846 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53976 47 2S 0.30152 48 5 H 1S 0.52713 49 2S 0.30801 50 6 H 1S 0.52713 51 2S 0.30801 52 7 H 1S 0.53983 53 2S 0.32554 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81762 57 2PY 0.96234 58 2PZ 1.13062 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68734 63 4XX 0.01030 64 4YY -0.00008 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81760 72 2PY 0.96234 73 2PZ 1.13062 74 3S 1.00046 75 3PX 0.40388 76 3PY 0.56005 77 3PZ 0.68735 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 81 4XY 0.01076 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655035 -0.060688 -0.060689 0.370632 0.006378 0.006378 2 C -0.060688 4.824520 0.629409 0.004577 0.372555 -0.041798 3 C -0.060689 0.629409 4.824530 0.004576 -0.041797 0.372553 4 H 0.370632 0.004577 0.004576 0.593547 -0.000197 -0.000197 5 H 0.006378 0.372555 -0.041797 -0.000197 0.529473 0.000923 6 H 0.006378 -0.041798 0.372553 -0.000197 0.000923 0.529477 7 H 0.352156 0.007477 0.007482 -0.067078 -0.000052 -0.000052 8 O 0.264423 -0.046085 0.249819 -0.032290 0.002674 -0.034820 9 O 0.264409 0.249819 -0.046089 -0.032288 -0.034820 0.002674 7 8 9 1 C 0.352156 0.264423 0.264409 2 C 0.007477 -0.046085 0.249819 3 C 0.007482 0.249819 -0.046089 4 H -0.067078 -0.032290 -0.032288 5 H -0.000052 0.002674 -0.034820 6 H -0.000052 -0.034820 0.002674 7 H 0.673627 -0.054096 -0.054094 8 O -0.054096 8.165776 -0.042676 9 O -0.054094 -0.042676 8.165799 Mulliken charges: 1 1 C 0.201965 2 C 0.060212 3 C 0.060207 4 H 0.158720 5 H 0.164863 6 H 0.164862 7 H 0.134630 8 O -0.472724 9 O -0.472734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495315 2 C 0.225075 3 C 0.225069 8 O -0.472724 9 O -0.472734 Electronic spatial extent (au): = 296.4404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5949 Y= -0.0001 Z= 0.3863 Tot= 0.7093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0487 YY= -30.8551 ZZ= -29.5565 XY= -0.0005 XZ= 0.1000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0350 ZZ= -1.7364 XY= -0.0005 XZ= 0.1000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0981 YYY= -0.0015 ZZZ= -0.8325 XYY= 6.3073 XXY= 0.0012 XXZ= -0.3966 XZZ= -3.2725 YZZ= 0.0002 YYZ= 0.3629 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6823 YYYY= -155.0401 ZZZZ= -35.1649 XXXY= 0.0015 XXXZ= 3.0326 YYYX= -0.0014 YYYZ= -0.0006 ZZZX= -0.1102 ZZZY= -0.0001 XXYY= -46.7640 XXZZ= -36.6567 YYZZ= -32.2947 XXYZ= -0.0011 YYXZ= 0.0870 ZZXY= 0.0001 N-N= 1.776623199978D+02 E-N=-9.803304426524D+02 KE= 2.647884316647D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176762 29.026908 2 O -19.176758 29.027123 3 O -10.292824 15.888545 4 O -10.235172 15.873849 5 O -10.234270 15.887498 6 O -1.109313 2.289698 7 O -1.013647 2.786233 8 O -0.769494 1.767389 9 O -0.650073 1.926332 10 O -0.613127 1.765185 11 O -0.539378 1.341775 12 O -0.505150 1.277351 13 O -0.452057 1.630973 14 O -0.441435 1.750034 15 O -0.388735 2.034612 16 O -0.367099 2.412239 17 O -0.352470 1.370440 18 O -0.337733 2.362033 19 O -0.195919 1.975999 20 V 0.037980 1.654365 21 V 0.115607 1.811143 22 V 0.119245 1.063141 23 V 0.130550 1.304124 24 V 0.141151 1.850551 25 V 0.166520 1.457440 26 V 0.166789 1.208341 27 V 0.194691 2.514537 28 V 0.324202 1.770120 29 V 0.391483 2.409945 30 V 0.482850 1.804087 31 V 0.518148 2.098470 32 V 0.533178 2.402003 33 V 0.545203 2.660870 34 V 0.580477 1.855778 35 V 0.604332 2.568167 36 V 0.622944 2.167897 37 V 0.668653 2.012224 38 V 0.729503 2.129835 39 V 0.809675 2.682725 40 V 0.827864 2.796771 41 V 0.832457 2.633659 42 V 0.868398 2.432641 43 V 0.898933 2.691863 44 V 0.960131 3.302624 45 V 1.006999 2.498177 46 V 1.034372 2.498149 47 V 1.057511 3.080101 48 V 1.059599 2.786876 49 V 1.153548 2.737773 50 V 1.213432 2.662797 51 V 1.287304 3.090982 52 V 1.393940 2.491812 53 V 1.441367 2.704988 54 V 1.454111 2.736642 55 V 1.518186 2.852337 56 V 1.571330 2.712062 57 V 1.685418 2.816015 58 V 1.716364 2.746994 59 V 1.861318 3.319764 60 V 1.911309 3.619433 61 V 1.937072 3.620345 62 V 1.979455 3.839783 63 V 1.993115 3.553706 64 V 2.063938 3.605468 65 V 2.142585 3.557390 66 V 2.187358 3.889082 67 V 2.242645 3.531706 68 V 2.267303 3.590954 69 V 2.377926 3.636982 70 V 2.420534 3.728390 71 V 2.522792 3.776048 72 V 2.551306 4.350635 73 V 2.689476 4.423352 74 V 2.715927 4.284380 75 V 2.728602 4.876941 76 V 2.868593 4.608793 77 V 2.904516 4.700009 78 V 3.102666 4.777292 79 V 3.911450 10.626639 80 V 4.029136 11.035042 81 V 4.145983 10.299043 82 V 4.293941 10.139284 83 V 4.337321 10.004428 Total kinetic energy from orbitals= 2.647884316647D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d)|C3H4O2|SJP115|11-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.1474842087,-0. 0015795597,-0.0302532298|C,-0.9725225034,-0.6630405605,0.0168140197|C, -0.9694873677,0.6666568223,0.0472902374|H,1.9150389723,0.0145065612,-0 .8087827174|H,-1.7637257407,-1.3924750051,0.0868345146|H,-1.7573423854 ,1.3957128519,0.1509348124|H,1.6054085127,-0.0256578361,0.9739128802|O ,0.3170503363,1.1542440648,-0.1465927203|O,0.3117915273,-1.1470997789, -0.1993467669||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD =2.223e-009|RMSF=2.417e-005|Dipole=-0.2247345,-0.0032566,0.1654008|Qua drupole=3.5220865,-2.2559648,-1.2661216,-0.004918,-0.3570763,-0.021700 1|PG=C01 [X(C3H4O2)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 5 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 11:24:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1474842087,-0.0015795597,-0.0302532298 C,0,-0.9725225034,-0.6630405605,0.0168140197 C,0,-0.9694873677,0.6666568223,0.0472902374 H,0,1.9150389723,0.0145065612,-0.8087827174 H,0,-1.7637257407,-1.3924750051,0.0868345146 H,0,-1.7573423854,1.3957128519,0.1509348124 H,0,1.6054085127,-0.0256578361,0.9739128802 O,0,0.3170503363,1.1542440648,-0.1465927203 O,0,0.3117915273,-1.1470997789,-0.1993467669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9047 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7749 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7738 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4512 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4495 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4169 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5631 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4721 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9121 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5629 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.472 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9129 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0678 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0668 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 137.4352 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -100.6204 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 18.1229 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -137.436 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 100.6214 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -18.1231 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0142 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -177.2063 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 177.2202 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 11.334 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -170.9736 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -11.3337 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 170.9618 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147484 -0.001580 -0.030253 2 6 0 -0.972523 -0.663041 0.016814 3 6 0 -0.969487 0.666657 0.047290 4 1 0 1.915039 0.014507 -0.808783 5 1 0 -1.763726 -1.392475 0.086835 6 1 0 -1.757342 1.395713 0.150935 7 1 0 1.605409 -0.025658 0.973913 8 8 0 0.317050 1.154244 -0.146593 9 8 0 0.311792 -1.147100 -0.199347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221300 0.000000 3 C 2.221288 1.330050 0.000000 4 H 1.093393 3.078748 3.078742 0.000000 5 H 3.228536 1.078416 2.207352 4.039188 0.000000 6 H 3.228509 2.207351 1.078416 4.039205 2.788932 7 H 1.103913 2.822769 2.822768 1.809831 3.742481 8 O 1.427965 2.234328 1.389428 2.071489 3.296952 9 O 1.428003 1.389425 2.234327 2.071508 2.109474 6 7 8 9 6 H 0.000000 7 H 3.742416 0.000000 8 O 2.109487 2.075468 0.000000 9 O 3.296954 2.075479 2.301954 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137043 0.000069 0.093483 2 6 0 0.981508 0.664953 0.031458 3 6 0 0.981406 -0.665097 0.031442 4 1 0 -1.948910 0.000146 -0.638896 5 1 0 1.774829 1.394333 0.071770 6 1 0 1.774608 -1.394598 0.071932 7 1 0 -1.535324 0.000105 1.123044 8 8 0 -0.313867 -1.150948 -0.097894 9 8 0 -0.313686 1.151007 -0.097874 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9515873 8.5608318 4.5428384 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.148700014587 0.000130562964 0.176656945155 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.148700014587 0.000130562964 0.176656945155 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.148700014587 0.000130562964 0.176656945155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.148700014587 0.000130562964 0.176656945155 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854780704460 1.256578330683 0.059447370548 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 1.854780704460 1.256578330683 0.059447370548 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 1.854780704460 1.256578330683 0.059447370548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854780704460 1.256578330683 0.059447370548 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.854588293967 -1.256852003699 0.059415911686 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.854588293967 -1.256852003699 0.059415911686 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.854588293967 -1.256852003699 0.059415911686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.854588293967 -1.256852003699 0.059415911686 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.682906319643 0.000275745541 -1.207339040970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.682906319643 0.000275745541 -1.207339040970 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.353940541266 2.634908440587 0.135625102964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.353940541266 2.634908440587 0.135625102964 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.353522757823 -2.635409020863 0.135930844699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.353522757823 -2.635409020863 0.135930844699 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.901341432418 0.000197605715 2.122245869065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.901341432418 0.000197605715 2.122245869065 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.593123387495 -2.174976332982 -0.184993349096 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.593123387495 -2.174976332982 -0.184993349096 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.593123387495 -2.174976332982 -0.184993349096 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.593123387495 -2.174976332982 -0.184993349096 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.592780293764 2.175087069149 -0.184954668416 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -0.592780293764 2.175087069149 -0.184954668416 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -0.592780293764 2.175087069149 -0.184954668416 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.592780293764 2.175087069149 -0.184954668416 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6623199978 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Dienophile\Dioxane_BY3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479133 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.51D-13 9.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -19.17676 -19.17676 -10.29282 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01365 -0.76949 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50515 -0.45206 -0.44144 -0.38874 Alpha occ. eigenvalues -- -0.36710 -0.35247 -0.33773 -0.19592 Alpha virt. eigenvalues -- 0.03798 0.11561 0.11924 0.13055 0.14115 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19469 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51815 0.53318 0.54520 0.58048 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82786 0.83246 0.86840 0.89893 0.96013 Alpha virt. eigenvalues -- 1.00700 1.03437 1.05751 1.05960 1.15355 Alpha virt. eigenvalues -- 1.21343 1.28730 1.39394 1.44137 1.45411 Alpha virt. eigenvalues -- 1.51819 1.57133 1.68542 1.71636 1.86132 Alpha virt. eigenvalues -- 1.91131 1.93707 1.97945 1.99312 2.06394 Alpha virt. eigenvalues -- 2.14259 2.18736 2.24264 2.26730 2.37793 Alpha virt. eigenvalues -- 2.42053 2.52279 2.55131 2.68948 2.71593 Alpha virt. eigenvalues -- 2.72860 2.86859 2.90452 3.10267 3.91145 Alpha virt. eigenvalues -- 4.02914 4.14598 4.29394 4.33732 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29282 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00012 0.00035 0.04864 -0.00046 0.00000 3 2PX 0.00009 0.00025 0.00103 0.00016 0.00000 4 2PY -0.00040 0.00013 0.00000 0.00000 0.00001 5 2PZ -0.00003 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00090 -0.00266 -0.01356 0.00268 0.00000 7 3PX -0.00024 -0.00072 -0.00058 0.00191 0.00000 8 3PY 0.00113 -0.00038 0.00000 0.00000 0.00029 9 3PZ 0.00011 0.00033 -0.00043 0.00030 0.00000 10 4XX 0.00005 0.00016 -0.00871 0.00026 0.00000 11 4YY 0.00012 0.00036 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00018 0.00006 0.00000 0.00000 -0.00007 14 4XZ -0.00001 -0.00004 0.00000 -0.00008 0.00000 15 4YZ 0.00006 -0.00002 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70189 -0.70207 17 2S -0.00009 0.00027 -0.00034 0.03427 -0.03496 18 2PX 0.00021 -0.00029 -0.00006 -0.00078 0.00077 19 2PY -0.00003 0.00015 0.00015 0.00042 0.00010 20 2PZ 0.00002 -0.00004 0.00000 -0.00003 0.00006 21 3S 0.00128 -0.00167 0.00055 -0.00469 0.01147 22 3PX -0.00139 0.00092 -0.00114 0.00018 0.00014 23 3PY -0.00002 -0.00053 -0.00080 -0.00011 -0.00280 24 3PZ -0.00011 0.00014 0.00001 -0.00005 -0.00001 25 4XX -0.00010 0.00008 0.00018 -0.00652 0.00617 26 4YY -0.00014 0.00002 -0.00001 -0.00659 0.00628 27 4ZZ -0.00004 0.00000 -0.00012 -0.00696 0.00680 28 4XY 0.00000 -0.00011 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 -0.00001 0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70173 0.70223 32 2S 0.00023 0.00016 -0.00034 0.03426 0.03497 33 2PX -0.00034 -0.00010 -0.00006 -0.00078 -0.00077 34 2PY -0.00011 -0.00010 -0.00015 -0.00042 0.00010 35 2PZ -0.00004 -0.00002 0.00000 -0.00003 -0.00006 36 3S -0.00204 -0.00054 0.00055 -0.00468 -0.01147 37 3PX 0.00167 -0.00012 -0.00114 0.00018 -0.00014 38 3PY 0.00031 0.00043 0.00080 0.00012 -0.00280 39 3PZ 0.00017 0.00004 0.00001 -0.00005 0.00001 40 4XX 0.00013 0.00001 0.00018 -0.00652 -0.00617 41 4YY 0.00012 -0.00007 -0.00001 -0.00659 -0.00628 42 4ZZ 0.00003 -0.00003 -0.00012 -0.00696 -0.00680 43 4XY 0.00007 0.00009 -0.00002 0.00002 -0.00004 44 4XZ 0.00001 -0.00001 -0.00001 0.00005 0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 0.00001 46 4 H 1S 0.00006 0.00016 -0.00019 -0.00001 0.00000 47 2S 0.00004 0.00013 0.00236 0.00035 0.00000 48 5 H 1S 0.00005 0.00011 0.00008 -0.00043 0.00031 49 2S 0.00029 0.00002 0.00066 0.00115 -0.00120 50 6 H 1S 0.00003 0.00011 0.00008 -0.00043 -0.00031 51 2S -0.00022 0.00020 0.00066 0.00115 0.00120 52 7 H 1S 0.00004 0.00012 -0.00007 -0.00024 0.00000 53 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.89067 0.43841 -0.00007 0.00004 -0.00005 55 2S 0.02311 0.01147 0.00000 0.00043 0.00011 56 2PX 0.00027 0.00012 0.00010 -0.00003 -0.00003 57 2PY 0.00081 0.00038 0.00001 0.00007 -0.00003 58 2PZ 0.00015 0.00008 -0.00001 0.00004 -0.00001 59 3S 0.01173 0.00540 0.00123 -0.00178 0.00048 60 3PX 0.00028 0.00002 -0.00058 -0.00030 -0.00073 61 3PY 0.00033 0.00022 -0.00046 -0.00099 -0.00019 62 3PZ 0.00010 -0.00002 0.00001 -0.00034 -0.00005 63 4XX -0.00735 -0.00360 -0.00023 -0.00019 -0.00051 64 4YY -0.00737 -0.00366 -0.00054 0.00014 -0.00013 65 4ZZ -0.00731 -0.00355 0.00010 0.00040 0.00019 66 4XY 0.00002 -0.00001 0.00024 -0.00011 -0.00028 67 4XZ 0.00000 0.00002 0.00002 -0.00005 -0.00009 68 4YZ -0.00002 -0.00001 -0.00011 -0.00010 -0.00004 69 9 O 1S -0.43840 0.89068 -0.00007 0.00004 0.00005 70 2S -0.01132 0.02318 0.00000 0.00043 -0.00011 71 2PX -0.00014 0.00026 0.00010 -0.00003 0.00003 72 2PY 0.00041 -0.00079 -0.00001 -0.00007 -0.00003 73 2PZ -0.00007 0.00016 -0.00001 0.00004 0.00001 74 3S -0.00600 0.01143 0.00123 -0.00178 -0.00048 75 3PX -0.00021 0.00018 -0.00058 -0.00030 0.00073 76 3PY 0.00013 -0.00038 0.00046 0.00099 -0.00019 77 3PZ -0.00009 0.00004 0.00001 -0.00034 0.00005 78 4XX 0.00363 -0.00734 -0.00023 -0.00019 0.00051 79 4YY 0.00361 -0.00739 -0.00054 0.00014 0.00013 80 4ZZ 0.00363 -0.00727 0.00010 0.00040 -0.00019 81 4XY 0.00002 -0.00001 -0.00024 0.00011 -0.00028 82 4XZ 0.00001 0.00001 0.00002 -0.00005 0.00009 83 4YZ -0.00001 0.00002 0.00011 0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01365 -0.76949 -0.65007 -0.61313 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00001 2 2S 0.15888 0.00000 -0.23777 0.26937 -0.00001 3 2PX 0.08472 0.00001 0.01018 -0.08643 -0.00001 4 2PY -0.00002 0.12692 0.00000 0.00000 -0.21810 5 2PZ -0.01562 0.00000 0.01358 0.02177 -0.00001 6 3S 0.02883 0.00000 -0.16662 0.25458 -0.00001 7 3PX -0.01162 0.00000 0.01385 -0.03063 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00603 0.00000 -0.00129 0.01573 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 0.02447 0.00000 0.00000 -0.01824 14 4XZ -0.00281 0.00000 -0.00048 0.00377 0.00000 15 4YZ 0.00000 -0.00514 0.00000 0.00000 0.00688 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06784 -0.09894 17 2S 0.10884 0.08522 0.26497 0.13720 0.20540 18 2PX -0.07563 -0.07491 0.00342 0.11508 0.00284 19 2PY -0.00969 0.04793 -0.08115 -0.16436 0.14876 20 2PZ -0.00605 -0.00651 -0.00350 0.01949 -0.00551 21 3S 0.03816 -0.01288 0.17511 0.10886 0.17887 22 3PX 0.00535 0.03692 0.01209 0.03222 0.02018 23 3PY 0.00230 0.02735 -0.00854 -0.02791 0.03955 24 3PZ 0.00108 0.00274 0.00092 0.00665 0.00049 25 4XX 0.01170 0.01443 -0.00542 -0.01369 0.00550 26 4YY -0.00128 -0.00833 0.00771 0.00667 -0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 -0.01076 28 4XY -0.00253 -0.00746 0.00279 0.01215 0.00198 29 4XZ 0.00171 0.00201 0.00111 -0.00266 0.00223 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 0.04449 -0.13166 -0.06783 0.09894 32 2S 0.10884 -0.08520 0.26498 0.13719 -0.20540 33 2PX -0.07564 0.07491 0.00343 0.11510 -0.00281 34 2PY 0.00970 0.04792 0.08115 0.16435 0.14875 35 2PZ -0.00605 0.00651 -0.00349 0.01950 0.00549 36 3S 0.03815 0.01289 0.17511 0.10885 -0.17887 37 3PX 0.00536 -0.03691 0.01209 0.03222 -0.02017 38 3PY -0.00230 0.02736 0.00854 0.02790 0.03956 39 3PZ 0.00108 -0.00274 0.00093 0.00666 -0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01369 -0.00550 41 4YY -0.00128 0.00833 0.00771 0.00668 0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 43 4XY 0.00253 -0.00746 -0.00279 -0.01215 0.00198 44 4XZ 0.00171 -0.00201 0.00111 -0.00266 -0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 46 4 H 1S 0.02422 0.00000 -0.07768 0.11915 -0.00001 47 2S 0.00244 0.00000 -0.01669 0.03984 0.00000 48 5 H 1S 0.01197 0.01359 0.07130 0.04543 0.12899 49 2S -0.00528 -0.01473 0.01202 0.01171 0.05316 50 6 H 1S 0.01198 -0.01358 0.07130 0.04542 -0.12898 51 2S -0.00529 0.01473 0.01202 0.01171 -0.05315 52 7 H 1S 0.02494 0.00000 -0.06700 0.11631 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2.71593 2.72860 1 1 C 1S 0.00001 0.07826 -0.00001 0.00283 0.00000 2 2S -0.00002 -0.41741 -0.00003 0.13908 -0.00003 3 2PX -0.00004 -0.58434 0.00005 0.07548 0.00000 4 2PY -0.04027 0.00009 0.69540 -0.00005 0.16157 5 2PZ 0.00001 0.12358 0.00001 0.00007 0.00001 6 3S -0.00015 -2.24645 0.00009 -0.18867 0.00004 7 3PX -0.00004 -0.77809 0.00010 0.17119 -0.00005 8 3PY 0.06865 0.00005 0.68732 -0.00010 -0.10366 9 3PZ 0.00002 0.19932 -0.00002 -0.09018 0.00000 10 4XX 0.00001 -0.37927 0.00015 0.50849 -0.00009 11 4YY -0.00001 -0.10808 -0.00016 -0.63932 0.00012 12 4ZZ 0.00002 0.64462 -0.00001 0.13777 -0.00003 13 4XY 0.03876 0.00001 0.83732 -0.00019 0.02157 14 4XZ 0.00003 0.03526 -0.00003 -0.12491 0.00003 15 4YZ -0.28332 0.00000 -0.13418 0.00001 -0.05729 16 2 C 1S 0.00311 0.03434 -0.01283 0.02312 -0.09731 17 2S 0.02838 -0.30999 0.05231 -0.16187 0.34179 18 2PX -0.01715 0.28977 -0.28076 0.31192 -0.28497 19 2PY 0.04730 -0.11978 0.35865 -0.17615 -0.47384 20 2PZ -0.03141 0.01818 -0.01021 0.05448 -0.02974 21 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0.77082 35 2PZ 0.64304 36 3S 0.44911 37 3PX 0.11662 38 3PY 0.16228 39 3PZ 0.43846 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53976 47 2S 0.30152 48 5 H 1S 0.52713 49 2S 0.30801 50 6 H 1S 0.52713 51 2S 0.30801 52 7 H 1S 0.53983 53 2S 0.32554 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81762 57 2PY 0.96234 58 2PZ 1.13062 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68734 63 4XX 0.01030 64 4YY -0.00008 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81760 72 2PY 0.96234 73 2PZ 1.13062 74 3S 1.00046 75 3PX 0.40388 76 3PY 0.56005 77 3PZ 0.68735 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 81 4XY 0.01076 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655035 -0.060688 -0.060689 0.370632 0.006378 0.006378 2 C -0.060688 4.824520 0.629409 0.004577 0.372555 -0.041798 3 C -0.060689 0.629409 4.824529 0.004576 -0.041797 0.372553 4 H 0.370632 0.004577 0.004576 0.593547 -0.000197 -0.000197 5 H 0.006378 0.372555 -0.041797 -0.000197 0.529473 0.000923 6 H 0.006378 -0.041798 0.372553 -0.000197 0.000923 0.529477 7 H 0.352156 0.007477 0.007482 -0.067078 -0.000052 -0.000052 8 O 0.264423 -0.046085 0.249819 -0.032290 0.002674 -0.034820 9 O 0.264409 0.249819 -0.046089 -0.032288 -0.034820 0.002674 7 8 9 1 C 0.352156 0.264423 0.264409 2 C 0.007477 -0.046085 0.249819 3 C 0.007482 0.249819 -0.046089 4 H -0.067078 -0.032290 -0.032288 5 H -0.000052 0.002674 -0.034820 6 H -0.000052 -0.034820 0.002674 7 H 0.673627 -0.054096 -0.054094 8 O -0.054096 8.165776 -0.042676 9 O -0.054094 -0.042676 8.165799 Mulliken charges: 1 1 C 0.201965 2 C 0.060212 3 C 0.060207 4 H 0.158720 5 H 0.164863 6 H 0.164862 7 H 0.134630 8 O -0.472724 9 O -0.472734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495315 2 C 0.225075 3 C 0.225069 8 O -0.472724 9 O -0.472734 APT charges: 1 1 C 0.770098 2 C 0.237603 3 C 0.237593 4 H -0.046261 5 H 0.082465 6 H 0.082464 7 H -0.097171 8 O -0.633397 9 O -0.633393 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626665 2 C 0.320068 3 C 0.320057 8 O -0.633397 9 O -0.633393 Electronic spatial extent (au): = 296.4404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5949 Y= -0.0001 Z= 0.3863 Tot= 0.7093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0487 YY= -30.8551 ZZ= -29.5565 XY= -0.0005 XZ= 0.1000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0350 ZZ= -1.7364 XY= -0.0005 XZ= 0.1000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0981 YYY= -0.0015 ZZZ= -0.8325 XYY= 6.3073 XXY= 0.0012 XXZ= -0.3966 XZZ= -3.2725 YZZ= 0.0002 YYZ= 0.3629 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6824 YYYY= -155.0401 ZZZZ= -35.1649 XXXY= 0.0015 XXXZ= 3.0326 YYYX= -0.0014 YYYZ= -0.0006 ZZZX= -0.1102 ZZZY= -0.0001 XXYY= -46.7640 XXZZ= -36.6567 YYZZ= -32.2947 XXYZ= -0.0011 YYXZ= 0.0870 ZZXY= 0.0001 N-N= 1.776623199978D+02 E-N=-9.803304416643D+02 KE= 2.647884313221D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176762 29.026909 2 O -19.176758 29.027122 3 O -10.292824 15.888545 4 O -10.235171 15.873849 5 O -10.234270 15.887498 6 O -1.109313 2.289698 7 O -1.013647 2.786233 8 O -0.769494 1.767389 9 O -0.650073 1.926332 10 O -0.613127 1.765185 11 O -0.539378 1.341775 12 O -0.505150 1.277351 13 O -0.452057 1.630973 14 O -0.441435 1.750034 15 O -0.388735 2.034612 16 O -0.367099 2.412239 17 O -0.352470 1.370440 18 O -0.337733 2.362033 19 O -0.195919 1.975999 20 V 0.037980 1.654365 21 V 0.115607 1.811143 22 V 0.119245 1.063141 23 V 0.130550 1.304124 24 V 0.141151 1.850552 25 V 0.166520 1.457440 26 V 0.166789 1.208341 27 V 0.194691 2.514537 28 V 0.324202 1.770120 29 V 0.391483 2.409945 30 V 0.482850 1.804087 31 V 0.518148 2.098470 32 V 0.533178 2.402003 33 V 0.545203 2.660870 34 V 0.580477 1.855778 35 V 0.604332 2.568167 36 V 0.622944 2.167897 37 V 0.668653 2.012224 38 V 0.729503 2.129835 39 V 0.809675 2.682725 40 V 0.827864 2.796771 41 V 0.832457 2.633659 42 V 0.868398 2.432641 43 V 0.898933 2.691863 44 V 0.960131 3.302624 45 V 1.006999 2.498177 46 V 1.034372 2.498149 47 V 1.057511 3.080101 48 V 1.059599 2.786876 49 V 1.153548 2.737773 50 V 1.213432 2.662797 51 V 1.287304 3.090982 52 V 1.393940 2.491812 53 V 1.441367 2.704988 54 V 1.454111 2.736642 55 V 1.518186 2.852337 56 V 1.571330 2.712062 57 V 1.685418 2.816015 58 V 1.716364 2.746994 59 V 1.861318 3.319764 60 V 1.911309 3.619433 61 V 1.937072 3.620345 62 V 1.979455 3.839783 63 V 1.993115 3.553706 64 V 2.063938 3.605468 65 V 2.142585 3.557390 66 V 2.187358 3.889082 67 V 2.242645 3.531706 68 V 2.267303 3.590954 69 V 2.377926 3.636982 70 V 2.420534 3.728390 71 V 2.522792 3.776048 72 V 2.551306 4.350635 73 V 2.689476 4.423352 74 V 2.715927 4.284380 75 V 2.728603 4.876941 76 V 2.868593 4.608793 77 V 2.904516 4.700009 78 V 3.102666 4.777292 79 V 3.911450 10.626639 80 V 4.029136 11.035042 81 V 4.145983 10.299043 82 V 4.293941 10.139284 83 V 4.337321 10.004428 Total kinetic energy from orbitals= 2.647884313221D+02 Exact polarizability: 40.133 0.000 37.496 -0.077 0.000 22.089 Approx polarizability: 51.837 0.001 68.276 0.487 0.001 30.552 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 --- -3.7447 0.0004 0.0011 0.0014 5.3170 6.4941 Low frequencies --- 151.7171 509.6747 715.6163 Diagonal vibrational polarizability: 4.9507305 3.8901405 16.7139964 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 -- 151.7171 509.6747 715.6163 Red. masses -- 2.6207 4.5536 1.4481 Frc consts -- 0.0355 0.6969 0.4369 IR Inten -- 11.2875 0.1339 44.0723 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 -0.01 2 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 3 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 4 1 -0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 5 1 -0.03 0.00 0.21 -0.03 0.01 0.58 0.01 0.05 -0.69 6 1 -0.03 0.00 0.21 0.03 0.01 -0.58 0.01 -0.05 -0.69 7 1 0.55 0.00 0.37 0.00 0.13 0.00 -0.07 0.00 -0.01 8 8 -0.01 0.02 -0.18 0.01 -0.03 0.18 0.00 0.09 -0.02 9 8 -0.01 -0.02 -0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7728 780.4093 885.4647 Red. masses -- 3.6179 1.2717 8.1870 Frc consts -- 1.1197 0.4563 3.7820 IR Inten -- 13.1977 0.1996 15.8754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 0.11 -0.01 -0.07 0.00 -0.01 -0.11 0.19 0.33 0.00 3 6 0.11 0.01 -0.07 0.00 -0.01 0.11 -0.19 0.33 0.00 4 1 -0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 5 1 -0.13 0.21 0.53 -0.06 0.01 0.70 0.20 0.34 0.16 6 1 -0.13 -0.21 0.53 0.06 0.01 -0.70 -0.20 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 -0.18 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 -0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.0134 1008.8679 1023.8152 Red. masses -- 3.4646 4.6417 5.4040 Frc consts -- 1.8191 2.7835 3.3374 IR Inten -- 90.9769 15.7321 15.7916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 -0.12 2 6 -0.05 0.03 -0.02 0.32 0.03 -0.01 -0.22 0.00 -0.02 3 6 0.05 0.03 0.02 -0.32 0.03 0.01 -0.22 0.00 -0.02 4 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 -0.05 5 1 -0.33 0.32 -0.10 0.49 -0.16 -0.01 -0.32 0.08 0.01 6 1 0.33 0.32 0.10 -0.50 -0.16 0.01 -0.32 -0.08 0.01 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 -0.08 8 8 0.02 -0.19 -0.04 0.19 -0.05 0.00 -0.01 0.17 0.07 9 8 -0.02 -0.19 0.04 -0.19 -0.05 0.00 -0.01 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.1008 1167.1160 1205.5587 Red. masses -- 1.7694 1.5619 2.3207 Frc consts -- 1.3102 1.2535 1.9872 IR Inten -- 34.2666 14.4981 171.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 0.09 0.00 0.16 0.12 0.00 -0.03 2 6 0.11 0.06 0.01 0.02 0.03 0.01 0.11 -0.02 0.01 3 6 0.11 -0.06 0.01 0.02 -0.03 0.01 0.11 0.02 0.01 4 1 -0.19 0.00 0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 5 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 6 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 0.50 0.43 0.04 7 1 0.32 0.00 0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 8 8 -0.08 -0.04 0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.5044 1315.5652 1466.7378 Red. masses -- 1.0786 1.2803 1.3628 Frc consts -- 0.9466 1.3056 1.7274 IR Inten -- 0.7405 2.4631 8.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 3 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 6 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 9 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.5365 1702.9085 2974.1075 Red. masses -- 1.1055 5.8160 1.0725 Frc consts -- 1.6005 9.9371 5.5891 IR Inten -- 7.2884 29.6420 125.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 -0.03 0.00 -0.01 -0.04 0.00 0.07 2 6 -0.01 0.00 0.00 -0.07 0.46 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 -0.45 0.00 0.54 -0.07 0.00 0.03 0.11 0.00 0.13 5 1 -0.01 0.00 0.00 0.52 -0.04 0.05 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.52 0.04 0.05 0.00 0.00 0.00 7 1 -0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 -0.92 8 8 0.01 -0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 9 8 0.01 0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.0979 3300.6692 3326.0472 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2757 6.9870 7.2545 IR Inten -- 50.4203 1.4531 1.6038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 4 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 6 1 0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 7 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.61131 210.81377 397.27172 X 0.00023 0.99999 -0.00424 Y 1.00000 -0.00023 0.00000 Z 0.00000 0.00424 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42961 0.41085 0.21802 Rotational constants (GHZ): 8.95159 8.56083 4.54284 Zero-point vibrational energy 180799.4 (Joules/Mol) 43.21210 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.29 733.31 1029.61 1042.79 1122.83 (Kelvin) 1273.98 1358.22 1451.53 1473.04 1613.01 1679.22 1734.53 1756.03 1892.80 2110.31 2255.33 2450.10 4279.07 4481.93 4748.92 4785.43 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041831 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.281 4.751 Vibration 1 0.619 1.901 2.651 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.574430D-19 -19.240763 -44.303494 Total V=0 0.271572D+13 12.433886 28.630080 Vib (Bot) 0.514038D-31 -31.289005 -72.045597 Vib (Bot) 1 0.133583D+01 0.125751 0.289551 Vib (Bot) 2 0.319688D+00 -0.495274 -1.140411 Vib (V=0) 0.243021D+01 0.385643 0.887977 Vib (V=0) 1 0.192634D+01 0.284732 0.655620 Vib (V=0) 2 0.109346D+01 0.038805 0.089351 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465154D+05 4.667597 10.747540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015228 -0.000011935 -0.000011951 2 6 0.000007483 -0.000081536 -0.000005169 3 6 0.000004809 0.000080723 0.000009031 4 1 0.000002577 0.000000527 -0.000009783 5 1 0.000005550 0.000015630 0.000003311 6 1 0.000005859 -0.000014876 -0.000004485 7 1 -0.000007122 -0.000000107 0.000020352 8 8 -0.000020854 -0.000000582 -0.000000165 9 8 -0.000013531 0.000012156 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081536 RMS 0.000024164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053150 RMS 0.000011545 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00278 0.01130 0.02190 0.03492 0.08374 Eigenvalues --- 0.09254 0.10351 0.10678 0.11508 0.12083 Eigenvalues --- 0.20760 0.26508 0.26675 0.29230 0.32176 Eigenvalues --- 0.34979 0.37904 0.38479 0.38964 0.42463 Eigenvalues --- 0.58859 Angle between quadratic step and forces= 78.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039386 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06621 0.00001 0.00000 -0.00001 -0.00001 2.06620 R2 2.08609 0.00002 0.00000 0.00006 0.00006 2.08616 R3 2.69846 0.00001 0.00000 0.00003 0.00003 2.69849 R4 2.69853 0.00000 0.00000 -0.00004 -0.00004 2.69849 R5 2.51343 0.00005 0.00000 0.00012 0.00012 2.51355 R6 2.03791 -0.00001 0.00000 -0.00004 -0.00004 2.03787 R7 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R8 2.03791 -0.00001 0.00000 -0.00004 -0.00004 2.03787 R9 2.62564 -0.00002 0.00000 -0.00004 -0.00004 2.62560 A1 1.93565 0.00001 0.00000 0.00018 0.00018 1.93583 A2 1.91593 0.00000 0.00000 0.00001 0.00001 1.91594 A3 1.91591 0.00000 0.00000 0.00003 0.00003 1.91594 A4 1.91028 -0.00001 0.00000 -0.00010 -0.00010 1.91019 A5 1.91025 -0.00001 0.00000 -0.00007 -0.00007 1.91019 A6 1.87478 0.00000 0.00000 -0.00006 -0.00006 1.87472 A7 2.31366 -0.00001 0.00000 -0.00008 -0.00008 2.31358 A8 1.92810 0.00000 0.00000 -0.00004 -0.00004 1.92806 A9 2.04050 0.00001 0.00000 0.00012 0.00012 2.04062 A10 2.31366 0.00000 0.00000 -0.00008 -0.00008 2.31358 A11 1.92810 -0.00001 0.00000 -0.00004 -0.00004 1.92806 A12 2.04052 0.00001 0.00000 0.00011 0.00011 2.04062 A13 1.81633 0.00000 0.00000 -0.00012 -0.00012 1.81621 A14 1.81631 0.00000 0.00000 -0.00010 -0.00010 1.81621 D1 2.39870 0.00000 0.00000 0.00093 0.00093 2.39962 D2 -1.75616 0.00001 0.00000 0.00109 0.00109 -1.75506 D3 0.31631 0.00000 0.00000 0.00093 0.00093 0.31723 D4 -2.39871 0.00000 0.00000 -0.00091 -0.00091 -2.39962 D5 1.75617 -0.00001 0.00000 -0.00111 -0.00111 1.75506 D6 -0.31631 0.00000 0.00000 -0.00092 -0.00092 -0.31723 D7 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D8 -3.09283 0.00000 0.00000 0.00003 0.00003 -3.09281 D9 3.09308 0.00000 0.00000 -0.00027 -0.00027 3.09281 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.19782 0.00000 0.00000 0.00057 0.00057 0.19838 D12 -2.98405 0.00000 0.00000 0.00055 0.00055 -2.98350 D13 -0.19781 0.00000 0.00000 -0.00057 -0.00057 -0.19838 D14 2.98385 0.00000 0.00000 -0.00034 -0.00034 2.98350 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.806802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9047 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7749 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7738 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4512 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4495 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4169 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5631 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4721 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9121 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5629 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.472 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9129 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0678 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0668 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.4352 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.6204 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.1229 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.436 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.6214 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.1231 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0142 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2063 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2202 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.334 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9736 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.3337 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d)|C3H4O2|SJP115|11-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.1474842087,-0.0015795597,-0.03 02532298|C,-0.9725225034,-0.6630405605,0.0168140197|C,-0.9694873677,0. 6666568223,0.0472902374|H,1.9150389723,0.0145065612,-0.8087827174|H,-1 .7637257407,-1.3924750051,0.0868345146|H,-1.7573423854,1.3957128519,0. 1509348124|H,1.6054085127,-0.0256578361,0.9739128802|O,0.3170503363,1. 1542440648,-0.1465927203|O,0.3117915273,-1.1470997789,-0.1993467669||V ersion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.010e-009|RMSF =2.416e-005|ZeroPoint=0.0688629|Thermal=0.0731144|Dipole=-0.2247346,-0 .0032566,0.1654007|DipoleDeriv=1.0646839,-0.0040256,0.1224129,-0.00564 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A. LINCOLN Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 11:26:42 2018.