Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.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 1.05191 -0.49515 0.64563 C 0.98775 0.6643 0.00009 H 1.86647 -1.17035 0.85364 H 1.73184 1.26259 -0.50097 O -0.30939 1.15694 -0.00007 O -0.30939 -1.15694 0.00007 C -1.07968 0.188 -0.71764 H -1.53003 0.65657 -1.60405 H -1.8629 -0.21986 -0.06319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 estimate D2E/DX2 ! ! R2 R(1,3) 1.0783 estimate D2E/DX2 ! ! R3 R(1,6) 1.6456 estimate D2E/DX2 ! ! R4 R(2,4) 1.0783 estimate D2E/DX2 ! ! R5 R(2,5) 1.3875 estimate D2E/DX2 ! ! R6 R(5,7) 1.4308 estimate D2E/DX2 ! ! R7 R(6,7) 1.708 estimate D2E/DX2 ! ! R8 R(7,8) 1.0991 estimate D2E/DX2 ! ! R9 R(7,9) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,3) 132.5843 estimate D2E/DX2 ! ! A2 A(2,1,6) 96.9152 estimate D2E/DX2 ! ! A3 A(3,1,6) 116.6661 estimate D2E/DX2 ! ! A4 A(1,2,4) 132.5843 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.7963 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.6194 estimate D2E/DX2 ! ! A7 A(2,5,7) 105.2429 estimate D2E/DX2 ! ! A8 A(1,6,7) 102.7826 estimate D2E/DX2 ! ! A9 A(5,7,6) 94.5725 estimate D2E/DX2 ! ! A10 A(5,7,8) 109.6542 estimate D2E/DX2 ! ! A11 A(5,7,9) 109.6524 estimate D2E/DX2 ! ! A12 A(6,7,8) 149.2434 estimate D2E/DX2 ! ! A13 A(6,7,9) 77.2303 estimate D2E/DX2 ! ! A14 A(8,7,9) 110.2686 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9911 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -136.5059 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 43.4836 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -13.9017 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -159.3556 estimate D2E/DX2 ! ! D7 D(1,2,5,7) -62.63 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 117.3614 estimate D2E/DX2 ! ! D9 D(2,5,7,6) 41.3309 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -119.4014 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 119.3905 estimate D2E/DX2 ! ! D12 D(1,6,7,5) -16.4917 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 126.087 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -125.6281 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 1.051908 -0.495154 0.645632 2 6 0 0.987748 0.664299 0.000086 3 1 0 1.866475 -1.170352 0.853640 4 1 0 1.731841 1.262589 -0.500967 5 8 0 -0.309391 1.156943 -0.000073 6 8 0 -0.309394 -1.156942 0.000065 7 6 0 -1.079684 0.188000 -0.717643 8 1 0 -1.530027 0.656573 -1.604049 9 1 0 -1.862900 -0.219862 -0.063191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328600 0.000000 3 H 1.078276 2.206050 0.000000 4 H 2.206051 1.078276 2.787882 0.000000 5 O 2.235955 1.387540 3.298411 2.104443 0.000000 6 O 1.645558 2.235955 2.337343 3.204965 2.313885 7 C 2.620859 2.239703 3.604705 3.017674 1.430772 8 H 3.613022 2.985381 4.573195 3.496259 2.076792 9 H 3.012361 2.985287 3.956292 3.912987 2.076768 6 7 8 9 6 O 0.000000 7 C 1.708016 0.000000 8 H 2.711451 1.099130 0.000000 9 H 1.815351 1.099130 1.803659 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 1.333407 0.210167 -0.164097 2 6 0 0.675229 -0.883873 0.203401 3 1 0 2.323679 0.574871 0.057332 4 1 0 0.942576 -1.720810 0.828493 5 8 0 -0.596282 -0.903655 -0.351699 6 8 0 0.091816 1.269045 0.048253 7 6 0 -1.262731 0.238843 0.193876 8 1 0 -2.146570 -0.084805 0.761474 9 1 0 -1.559382 0.916801 -0.618809 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6651706 7.1951077 4.2520041 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.519773795002 0.397158899476 -0.310098821423 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 2.519773795002 0.397158899476 -0.310098821423 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 2.519773795002 0.397158899476 -0.310098821423 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.519773795002 0.397158899476 -0.310098821423 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.275997233145 -1.670277802828 0.384372497691 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 1.275997233145 -1.670277802828 0.384372497691 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 1.275997233145 -1.670277802828 0.384372497691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.275997233145 -1.670277802828 0.384372497691 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 4.391117339134 1.086347874799 0.108341354626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 4.391117339134 1.086347874799 0.108341354626 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.781210635101 -3.251860172430 1.565625139467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 1.781210635101 -3.251860172430 1.565625139467 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -1.126809978571 -1.707659941489 -0.664615576415 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 -1.126809978571 -1.707659941489 -0.664615576415 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 -1.126809978571 -1.707659941489 -0.664615576415 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -1.126809978571 -1.707659941489 -0.664615576415 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 0.173506904280 2.398147068995 0.091184609255 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 0.173506904280 2.398147068995 0.091184609255 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 0.173506904280 2.398147068995 0.091184609255 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 0.173506904280 2.398147068995 0.091184609255 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.386215953063 0.451347430897 0.366373420215 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -2.386215953063 0.451347430897 0.366373420215 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -2.386215953063 0.451347430897 0.366373420215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.386215953063 0.451347430897 0.366373420215 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -4.056429342534 -0.160258213951 1.438977981641 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -4.056429342534 -0.160258213951 1.438977981641 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.946804487877 1.732502326269 -1.169379317348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.946804487877 1.732502326269 -1.169379317348 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 169.7907802406 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= 3.80D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -266.947360016 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.17674 -19.16487 -10.29811 -10.25101 -10.23996 Alpha occ. eigenvalues -- -1.07568 -0.92637 -0.76804 -0.65776 -0.58397 Alpha occ. eigenvalues -- -0.52158 -0.48361 -0.47282 -0.43279 -0.36977 Alpha occ. eigenvalues -- -0.32349 -0.29839 -0.28740 -0.21219 Alpha virt. eigenvalues -- -0.05513 -0.01587 0.09397 0.12271 0.13159 Alpha virt. eigenvalues -- 0.13426 0.16245 0.19115 0.25357 0.37180 Alpha virt. eigenvalues -- 0.48099 0.50940 0.52043 0.53332 0.59430 Alpha virt. eigenvalues -- 0.61171 0.63007 0.69014 0.74962 0.78425 Alpha virt. eigenvalues -- 0.81414 0.86063 0.86459 0.91495 0.93463 Alpha virt. eigenvalues -- 0.94833 1.00765 1.05854 1.07295 1.10450 Alpha virt. eigenvalues -- 1.19614 1.25828 1.34436 1.42745 1.46746 Alpha virt. eigenvalues -- 1.50040 1.59847 1.66086 1.72440 1.73464 Alpha virt. eigenvalues -- 1.74860 1.89386 1.95542 1.97268 2.00808 Alpha virt. eigenvalues -- 2.06731 2.13594 2.18099 2.20665 2.23050 Alpha virt. eigenvalues -- 2.37571 2.38378 2.51881 2.58160 2.61226 Alpha virt. eigenvalues -- 2.74160 2.82462 2.85810 2.95172 3.73503 Alpha virt. eigenvalues -- 3.91845 4.12491 4.23110 4.32807 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17674 -19.16487 -10.29811 -10.25101 -10.23996 1 1 C 1S 0.00003 0.00004 -0.00006 0.04068 0.99200 2 2S 0.00024 -0.00008 -0.00010 0.00139 0.04856 3 2PX 0.00002 -0.00011 0.00011 0.00017 -0.00041 4 2PY 0.00000 0.00011 -0.00001 0.00027 0.00018 5 2PZ -0.00002 0.00001 0.00000 -0.00002 0.00038 6 3S -0.00096 -0.00154 -0.00023 0.00562 -0.01267 7 3PX 0.00043 0.00067 -0.00012 -0.00181 0.00094 8 3PY 0.00036 -0.00044 -0.00018 -0.00227 0.00093 9 3PZ -0.00019 -0.00015 -0.00018 0.00052 -0.00139 10 4XX -0.00010 0.00028 0.00000 -0.00060 -0.00910 11 4YY -0.00003 0.00026 -0.00002 -0.00058 -0.00922 12 4ZZ 0.00004 0.00016 -0.00009 -0.00054 -0.00945 13 4XY -0.00006 -0.00018 0.00004 0.00003 0.00041 14 4XZ -0.00001 -0.00004 0.00002 -0.00002 0.00004 15 4YZ 0.00003 0.00003 -0.00002 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00007 0.99197 -0.04117 17 2S 0.00019 0.00007 -0.00037 0.04915 -0.00252 18 2PX -0.00033 0.00006 -0.00018 -0.00109 -0.00011 19 2PY 0.00000 -0.00002 0.00001 0.00015 -0.00032 20 2PZ -0.00020 0.00000 -0.00009 -0.00046 0.00017 21 3S -0.00069 0.00046 0.00185 -0.01354 0.00499 22 3PX 0.00107 -0.00019 -0.00102 -0.00025 0.00154 23 3PY 0.00057 0.00022 0.00049 -0.00263 0.00154 24 3PZ 0.00038 -0.00002 0.00014 0.00103 0.00003 25 4XX 0.00016 -0.00004 0.00023 -0.00903 0.00014 26 4YY 0.00002 -0.00011 0.00001 -0.00915 0.00011 27 4ZZ 0.00001 -0.00002 -0.00012 -0.00935 0.00021 28 4XY 0.00003 0.00003 -0.00012 0.00007 0.00001 29 4XZ 0.00008 0.00001 0.00003 0.00018 -0.00005 30 4YZ 0.00002 0.00000 0.00001 -0.00028 0.00012 31 3 H 1S 0.00005 0.00008 0.00001 -0.00007 -0.00045 32 2S -0.00018 0.00000 0.00022 0.00045 0.00216 33 4 H 1S 0.00008 0.00001 -0.00008 -0.00054 -0.00009 34 2S 0.00002 0.00004 -0.00004 0.00138 -0.00032 35 5 O 1S 0.99274 0.00015 -0.00007 0.00001 -0.00002 36 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0.01749 0.02370 0.00072 -0.00031 0.00094 68 2PY 0.01502 0.00367 0.00069 0.00096 0.00018 69 2PZ -0.00235 -0.00122 -0.00284 0.00010 -0.00005 70 3S 0.00364 0.02470 0.00464 0.00112 0.00113 71 3PX 0.00854 0.01907 -0.00181 -0.00057 0.00142 72 3PY 0.00923 -0.00132 0.00120 0.00067 0.00022 73 3PZ -0.00234 -0.00074 0.00352 0.00009 -0.00004 74 4XX 0.00045 0.00180 -0.00010 -0.00001 0.00010 75 4YY 0.00108 -0.00049 -0.00004 -0.00001 -0.00002 76 4ZZ -0.00067 -0.00028 -0.00001 0.00001 0.00000 77 4XY 0.00137 0.00047 -0.00007 0.00000 0.00002 78 4XZ 0.00006 -0.00002 0.00136 -0.00001 0.00000 79 4YZ 0.00005 0.00001 0.00050 0.00001 0.00000 80 8 H 1S -0.00018 -0.00022 -0.00023 0.00000 0.00000 81 2S 0.00266 -0.00100 -0.00425 -0.00009 0.00002 82 9 H 1S -0.00486 -0.00050 -0.00176 0.00040 -0.00001 83 2S -0.01076 -0.00412 0.00195 0.00089 -0.00056 61 62 63 64 65 61 4ZZ 0.00076 62 4XY 0.00000 0.00142 63 4XZ 0.00000 0.00000 0.00025 64 4YZ 0.00000 0.00000 0.00000 0.00084 65 7 C 1S 0.00000 -0.00002 0.00000 0.00000 2.05095 66 2S -0.00005 0.00073 0.00001 0.00002 -0.01495 67 2PX -0.00016 0.00130 0.00004 0.00004 0.00000 68 2PY -0.00003 0.00044 -0.00003 0.00001 0.00000 69 2PZ 0.00000 -0.00006 0.00027 0.00011 0.00000 70 3S -0.00002 0.00054 0.00002 0.00004 -0.03110 71 3PX -0.00004 0.00034 0.00001 -0.00001 0.00000 72 3PY 0.00009 0.00002 -0.00001 0.00000 0.00000 73 3PZ 0.00002 -0.00004 0.00025 0.00018 0.00000 74 4XX 0.00000 0.00002 0.00000 0.00000 -0.00147 75 4YY -0.00001 0.00002 0.00000 0.00000 -0.00125 76 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00124 77 4XY -0.00001 0.00008 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00001 -0.00001 0.00003 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00206 81 2S 0.00004 -0.00001 0.00001 -0.00002 -0.00100 82 9 H 1S 0.00000 0.00001 0.00012 0.00001 -0.00174 83 2S 0.00001 -0.00006 0.00018 0.00002 -0.00018 66 67 68 69 70 66 2S 0.34779 67 2PX 0.00000 0.35103 68 2PY 0.00000 0.00000 0.32787 69 2PZ 0.00000 0.00000 0.00000 0.43266 70 3S 0.24202 0.00000 0.00000 0.00000 0.31715 71 3PX 0.00000 0.08302 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06109 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10090 0.00000 74 4XX 0.00068 0.00000 0.00000 0.00000 0.00151 75 4YY -0.00352 0.00000 0.00000 0.00000 -0.00462 76 4ZZ -0.00341 0.00000 0.00000 0.00000 -0.00164 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03626 0.04965 0.00700 0.03610 0.04107 81 2S 0.01358 0.02282 0.00469 0.02796 0.00454 82 9 H 1S 0.03133 0.00847 0.03549 0.06148 0.03637 83 2S 0.00871 0.00573 0.01657 0.03718 -0.00516 71 72 73 74 75 71 3PX 0.08224 72 3PY 0.00000 0.04277 73 3PZ 0.00000 0.00000 0.07962 74 4XX 0.00000 0.00000 0.00000 0.00148 75 4YY 0.00000 0.00000 0.00000 -0.00032 0.00225 76 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00016 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.01759 0.00270 0.01825 0.00256 -0.00162 81 2S -0.00070 0.00295 0.02042 0.00368 -0.00385 82 9 H 1S 0.01070 0.01573 0.03472 -0.00098 0.00020 83 2S 0.01059 0.00907 0.03323 -0.00260 0.00166 76 77 78 79 80 76 4ZZ 0.00092 77 4XY 0.00000 0.00256 78 4XZ 0.00000 0.00000 0.00198 79 4YZ 0.00000 0.00000 0.00000 0.00225 80 8 H 1S -0.00011 0.00119 0.00333 0.00040 0.21502 81 2S 0.00037 0.00035 0.00093 0.00001 0.10918 82 9 H 1S 0.00143 0.00071 0.00134 0.00365 -0.00067 83 2S 0.00137 0.00019 0.00031 0.00068 -0.00807 81 82 83 81 2S 0.17609 82 9 H 1S -0.01339 0.21790 83 2S -0.03201 0.10195 0.13867 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.72259 3 2PX 0.65173 4 2PY 0.64179 5 2PZ 0.64078 6 3S 0.54845 7 3PX 0.15382 8 3PY 0.16531 9 3PZ 0.41413 10 4XX 0.01480 11 4YY -0.00191 12 4ZZ -0.02311 13 4XY 0.01327 14 4XZ 0.00443 15 4YZ 0.00712 16 2 C 1S 1.99187 17 2S 0.71679 18 2PX 0.60049 19 2PY 0.78625 20 2PZ 0.62638 21 3S 0.48464 22 3PX 0.12652 23 3PY 0.21558 24 3PZ 0.34799 25 4XX 0.00367 26 4YY 0.00468 27 4ZZ -0.01355 28 4XY 0.01430 29 4XZ 0.01600 30 4YZ 0.00981 31 3 H 1S 0.52134 32 2S 0.30745 33 4 H 1S 0.52846 34 2S 0.30943 35 5 O 1S 1.99241 36 2S 0.90504 37 2PX 0.86996 38 2PY 0.99838 39 2PZ 1.04239 40 3S 0.98126 41 3PX 0.43976 42 3PY 0.56342 43 3PZ 0.62848 44 4XX 0.00958 45 4YY -0.00091 46 4ZZ -0.00943 47 4XY 0.00612 48 4XZ 0.00808 49 4YZ 0.00602 50 6 O 1S 1.99300 51 2S 0.93237 52 2PX 0.72935 53 2PY 0.87601 54 2PZ 1.11923 55 3S 1.08617 56 3PX 0.47230 57 3PY 0.58838 58 3PZ 0.72943 59 4XX 0.00573 60 4YY -0.00440 61 4ZZ -0.02186 62 4XY 0.00869 63 4XZ 0.00197 64 4YZ 0.00232 65 7 C 1S 1.99196 66 2S 0.71423 67 2PX 0.61608 68 2PY 0.57485 69 2PZ 0.71012 70 3S 0.54949 71 3PX 0.20845 72 3PY 0.15535 73 3PZ 0.29730 74 4XX 0.00739 75 4YY 0.00346 76 4ZZ -0.00485 77 4XY 0.01842 78 4XZ 0.01297 79 4YZ 0.01498 80 8 H 1S 0.51958 81 2S 0.30081 82 9 H 1S 0.52753 83 2S 0.27949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991978 0.583685 0.329325 -0.056256 -0.058903 0.188897 2 C 0.583685 4.870807 -0.036094 0.363616 0.233135 -0.045005 3 H 0.329325 -0.036094 0.553693 0.000787 0.004456 -0.025098 4 H -0.056256 0.363616 0.000787 0.563387 -0.046147 0.004169 5 O -0.058903 0.233135 0.004456 -0.046147 8.191941 -0.050310 6 O 0.188897 -0.045005 -0.025098 0.004169 -0.050310 8.339412 7 C -0.038353 -0.042035 0.001858 0.008677 0.234833 0.145249 8 H 0.002127 -0.004320 0.000113 0.000190 -0.038819 -0.003297 9 H 0.002532 0.007638 -0.000257 -0.000532 -0.029627 -0.035317 7 8 9 1 C -0.038353 0.002127 0.002532 2 C -0.042035 -0.004320 0.007638 3 H 0.001858 0.000113 -0.000257 4 H 0.008677 0.000190 -0.000532 5 O 0.234833 -0.038819 -0.029627 6 O 0.145249 -0.003297 -0.035317 7 C 4.894646 0.309069 0.356255 8 H 0.309069 0.609468 -0.054149 9 H 0.356255 -0.054149 0.560482 Mulliken charges: 1 1 C 0.054968 2 C 0.068574 3 H 0.171217 4 H 0.162108 5 O -0.440560 6 O -0.518701 7 C 0.129801 8 H 0.179618 9 H 0.192975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226185 2 C 0.230682 5 O -0.440560 6 O -0.518701 7 C 0.502394 Electronic spatial extent (au): = 316.4147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0551 Y= -1.0784 Z= 1.3245 Tot= 1.7089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9116 YY= -31.3810 ZZ= -29.5578 XY= -1.4178 XZ= -0.4056 YZ= -2.1890 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7052 YY= -3.7642 ZZ= -1.9410 XY= -1.4178 XZ= -0.4056 YZ= -2.1890 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2529 YYY= -4.5668 ZZZ= -0.3728 XYY= 1.2552 XXY= 3.7483 XXZ= 2.4583 XZZ= -2.2344 YZZ= -0.4518 YYZ= 1.6334 XYZ= -0.4706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.6892 YYYY= -151.9365 ZZZZ= -41.3128 XXXY= 8.3060 XXXZ= -0.4267 YYYX= -2.4880 YYYZ= -3.5645 ZZZX= 2.0074 ZZZY= -0.6905 XXYY= -56.8038 XXZZ= -41.9108 YYZZ= -30.6683 XXYZ= -1.9098 YYXZ= 1.7806 ZZXY= -0.3698 N-N= 1.697907802406D+02 E-N=-9.645703480380D+02 KE= 2.643879003468D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176745 29.027176 2 O -19.164867 29.035695 3 O -10.298113 15.890321 4 O -10.251012 15.881326 5 O -10.239958 15.884650 6 O -1.075684 2.387175 7 O -0.926369 2.711705 8 O -0.768042 1.741544 9 O -0.657759 1.860769 10 O -0.583973 1.556158 11 O -0.521580 1.374874 12 O -0.483605 1.393902 13 O -0.472818 1.555954 14 O -0.432794 1.764711 15 O -0.369770 1.825380 16 O -0.323486 2.056722 17 O -0.298394 1.919484 18 O -0.287398 2.300611 19 O -0.212193 2.025792 20 V -0.055128 1.788439 21 V -0.015867 2.003226 22 V 0.093973 2.180666 23 V 0.122713 1.711327 24 V 0.131593 1.118996 25 V 0.134264 1.046855 26 V 0.162445 1.414220 27 V 0.191145 1.679946 28 V 0.253572 2.014438 29 V 0.371799 1.729999 30 V 0.480990 1.899448 31 V 0.509396 2.154375 32 V 0.520428 2.201462 33 V 0.533317 2.063819 34 V 0.594304 2.160523 35 V 0.611707 2.322333 36 V 0.630068 2.081661 37 V 0.690137 2.246223 38 V 0.749623 2.235084 39 V 0.784248 2.565718 40 V 0.814139 2.562274 41 V 0.860625 2.593613 42 V 0.864589 2.563583 43 V 0.914953 2.569520 44 V 0.934630 2.753685 45 V 0.948325 2.901688 46 V 1.007647 2.678052 47 V 1.058537 2.542947 48 V 1.072951 2.960573 49 V 1.104503 3.097162 50 V 1.196135 3.177998 51 V 1.258279 2.930462 52 V 1.344356 2.740911 53 V 1.427446 2.648850 54 V 1.467461 2.796382 55 V 1.500405 2.891498 56 V 1.598467 2.707872 57 V 1.660860 2.884078 58 V 1.724401 2.810737 59 V 1.734643 3.106124 60 V 1.748603 3.081135 61 V 1.893856 3.394896 62 V 1.955417 3.333445 63 V 1.972676 3.333825 64 V 2.008076 3.454272 65 V 2.067307 3.470718 66 V 2.135942 3.605076 67 V 2.180994 3.528229 68 V 2.206655 3.653105 69 V 2.230500 3.582988 70 V 2.375708 3.730287 71 V 2.383776 3.697661 72 V 2.518810 4.134179 73 V 2.581602 4.349621 74 V 2.612256 3.992736 75 V 2.741595 4.373074 76 V 2.824622 4.618627 77 V 2.858104 4.426860 78 V 2.951717 4.697175 79 V 3.735033 10.099113 80 V 3.918454 10.632116 81 V 4.124913 10.107990 82 V 4.231096 10.228925 83 V 4.328072 10.110872 Total kinetic energy from orbitals= 2.643879003468D+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 -0.048280217 -0.026029793 -0.073490215 2 6 0.008230603 0.019367192 0.032696178 3 1 -0.001966287 -0.006638720 -0.002694224 4 1 0.007919072 0.010962137 0.013850361 5 8 -0.010998837 0.006008800 -0.049498906 6 8 0.038338700 0.015491507 0.002195625 7 6 -0.002843613 -0.019127321 0.114594424 8 1 0.024962222 -0.025766487 -0.026577216 9 1 -0.015361643 0.025732684 -0.011076027 ------------------------------------------------------------------- Cartesian Forces: Max 0.114594424 RMS 0.033989668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058013512 RMS 0.021955838 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 --- 0.00875 0.02707 0.02921 0.03816 0.04591 Eigenvalues --- 0.08252 0.11373 0.12095 0.13169 0.16000 Eigenvalues --- 0.17698 0.20132 0.20453 0.21379 0.33779 Eigenvalues --- 0.33779 0.36203 0.36203 0.38724 0.44954 Eigenvalues --- 0.55804 RFO step: Lambda=-9.34690971D-02 EMin= 8.75255588D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.10236674 RMS(Int)= 0.00883758 Iteration 2 RMS(Cart)= 0.00793972 RMS(Int)= 0.00430671 Iteration 3 RMS(Cart)= 0.00005697 RMS(Int)= 0.00430645 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00430645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51069 0.00177 0.00000 0.00767 0.00646 2.51715 R2 2.03765 0.00215 0.00000 0.00319 0.00319 2.04083 R3 3.10965 -0.05114 0.00000 -0.12049 -0.12121 2.98845 R4 2.03765 0.00511 0.00000 0.00757 0.00757 2.04522 R5 2.62207 0.00103 0.00000 0.00346 0.00206 2.62413 R6 2.70377 -0.01426 0.00000 -0.01554 -0.01376 2.69001 R7 3.22768 -0.02022 0.00000 -0.06503 -0.06376 3.16393 R8 2.07705 0.00022 0.00000 0.00035 0.00035 2.07740 R9 2.07705 -0.00520 0.00000 -0.00813 -0.00813 2.06892 A1 2.31403 -0.00263 0.00000 0.00206 0.00117 2.31520 A2 1.69149 0.03142 0.00000 0.10604 0.10135 1.79284 A3 2.03621 -0.01472 0.00000 -0.02973 -0.02979 2.00642 A4 2.31403 -0.00164 0.00000 -0.01361 -0.01182 2.30221 A5 1.93376 0.00049 0.00000 0.01979 0.01378 1.94754 A6 2.03539 0.00115 0.00000 -0.00619 -0.00491 2.03048 A7 1.83684 -0.00670 0.00000 0.01531 0.01050 1.84733 A8 1.79389 -0.01192 0.00000 -0.02239 -0.02402 1.76987 A9 1.65060 0.02791 0.00000 0.07634 0.07339 1.72399 A10 1.91383 0.01239 0.00000 0.02371 0.01548 1.92930 A11 1.91379 -0.00081 0.00000 -0.00702 -0.01113 1.90266 A12 2.60479 -0.05801 0.00000 -0.17991 -0.18113 2.42366 A13 1.34792 0.03249 0.00000 0.12995 0.13739 1.48532 A14 1.92455 -0.00651 0.00000 -0.00659 0.00241 1.92696 D1 0.00003 0.01002 0.00000 0.03589 0.03608 0.03611 D2 3.14144 -0.01135 0.00000 -0.05029 -0.05118 3.09026 D3 -2.38248 -0.00681 0.00000 -0.06881 -0.07311 -2.45559 D4 0.75893 -0.02818 0.00000 -0.15498 -0.16036 0.59857 D5 -0.24263 0.01417 0.00000 0.08633 0.08743 -0.15520 D6 -2.78128 -0.00147 0.00000 -0.00122 -0.00240 -2.78368 D7 -1.09310 0.05540 0.00000 0.23112 0.22750 -0.86560 D8 2.04834 0.03781 0.00000 0.16014 0.15506 2.20341 D9 0.72136 -0.01850 0.00000 -0.07826 -0.08494 0.63642 D10 -2.08395 0.02501 0.00000 0.08869 0.09093 -1.99301 D11 2.08376 0.02572 0.00000 0.08626 0.08529 2.16905 D12 -0.28784 -0.00028 0.00000 -0.00590 -0.00390 -0.29173 D13 2.20063 -0.01755 0.00000 -0.13354 -0.12282 2.07782 D14 -2.19262 0.00627 0.00000 0.01671 0.00685 -2.18577 Item Value Threshold Converged? Maximum Force 0.058014 0.000450 NO RMS Force 0.021956 0.000300 NO Maximum Displacement 0.330358 0.001800 NO RMS Displacement 0.104017 0.001200 NO Predicted change in Energy=-5.306272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025871 -0.512861 0.561276 2 6 0 0.987153 0.709059 0.032419 3 1 0 1.832778 -1.208703 0.737408 4 1 0 1.758103 1.335709 -0.396861 5 8 0 -0.312737 1.191364 -0.044769 6 8 0 -0.313529 -1.164752 0.030304 7 6 0 -1.075005 0.157672 -0.658575 8 1 0 -1.442338 0.481755 -1.642712 9 1 0 -1.913721 -0.103149 -0.004991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332019 0.000000 3 H 1.079963 2.211312 0.000000 4 H 2.207125 1.082283 2.786785 0.000000 5 O 2.250232 1.388629 3.312908 2.105513 0.000000 6 O 1.581419 2.280996 2.260213 3.275124 2.357312 7 C 2.520185 2.243657 3.502992 3.079410 1.423491 8 H 3.455269 2.959756 4.387369 3.538956 2.081577 9 H 3.021543 3.012665 3.976136 3.963100 2.059246 6 7 8 9 6 O 0.000000 7 C 1.674278 0.000000 8 H 2.604646 1.099313 0.000000 9 H 1.920641 1.094826 1.801790 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 1.285661 0.231594 -0.128339 2 6 0 0.682059 -0.923149 0.148263 3 1 0 2.270272 0.614612 0.095619 4 1 0 1.006252 -1.793303 0.704201 5 8 0 -0.632467 -0.932508 -0.299203 6 8 0 0.112141 1.281613 0.017255 7 6 0 -1.215097 0.274232 0.181057 8 1 0 -2.003492 0.056291 0.915511 9 1 0 -1.626167 0.833499 -0.665634 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4438931 7.5225880 4.2471858 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 170.4744589794 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= 3.49D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.005443 -0.009881 0.003565 Ang= 1.36 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) = -267.005596146 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0100 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 -0.050730506 -0.025412541 -0.066091736 2 6 0.004490844 0.009785842 0.022364616 3 1 -0.001797255 -0.002399088 -0.000420143 4 1 0.004277092 0.007112237 0.016014718 5 8 -0.003141030 -0.000015242 -0.039710761 6 8 0.034648798 0.039917051 -0.004327540 7 6 0.000563198 -0.021005973 0.098776861 8 1 0.022399841 -0.025596381 -0.015789650 9 1 -0.010710982 0.017614095 -0.010816366 ------------------------------------------------------------------- Cartesian Forces: Max 0.098776861 RMS 0.030480241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055609366 RMS 0.019358781 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= -5.82D-02 DEPred=-5.31D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4852D+00 Trust test= 1.10D+00 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14533609 RMS(Int)= 0.05596443 Iteration 2 RMS(Cart)= 0.05945209 RMS(Int)= 0.02229968 Iteration 3 RMS(Cart)= 0.00351119 RMS(Int)= 0.02205776 Iteration 4 RMS(Cart)= 0.00006552 RMS(Int)= 0.02205769 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.02205769 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.02205769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51715 -0.00328 0.01292 0.00000 0.00746 2.52461 R2 2.04083 0.00013 0.00638 0.00000 0.00638 2.04721 R3 2.98845 -0.05561 -0.24241 0.00000 -0.24260 2.74585 R4 2.04522 0.00081 0.01514 0.00000 0.01514 2.06036 R5 2.62413 -0.00293 0.00411 0.00000 -0.00343 2.62070 R6 2.69001 -0.01098 -0.02752 0.00000 -0.02084 2.66917 R7 3.16393 -0.03768 -0.12751 0.00000 -0.12217 3.04176 R8 2.07740 -0.00090 0.00069 0.00000 0.00069 2.07809 R9 2.06892 -0.00245 -0.01627 0.00000 -0.01627 2.05266 A1 2.31520 -0.00359 0.00234 0.00000 -0.00338 2.31182 A2 1.79284 0.02211 0.20270 0.00000 0.17383 1.96666 A3 2.00642 -0.00877 -0.05958 0.00000 -0.06293 1.94349 A4 2.30221 -0.00027 -0.02364 0.00000 -0.00929 2.29293 A5 1.94754 -0.00493 0.02756 0.00000 -0.00913 1.93841 A6 2.03048 0.00421 -0.00982 0.00000 -0.00530 2.02518 A7 1.84733 -0.00789 0.02099 0.00000 -0.00821 1.83912 A8 1.76987 -0.00277 -0.04805 0.00000 -0.05663 1.71324 A9 1.72399 0.01927 0.14679 0.00000 0.12809 1.85209 A10 1.92930 0.00971 0.03095 0.00000 -0.00275 1.92655 A11 1.90266 -0.00057 -0.02227 0.00000 -0.04668 1.85598 A12 2.42366 -0.04866 -0.36226 0.00000 -0.36396 2.05970 A13 1.48532 0.02782 0.27479 0.00000 0.29923 1.78454 A14 1.92696 -0.00073 0.00482 0.00000 0.04201 1.96897 D1 0.03611 0.00717 0.07216 0.00000 0.07016 0.10626 D2 3.09026 -0.00722 -0.10235 0.00000 -0.10391 2.98635 D3 -2.45559 -0.00906 -0.14622 0.00000 -0.17022 -2.62580 D4 0.59857 -0.02344 -0.32073 0.00000 -0.34428 0.25429 D5 -0.15520 0.00944 0.17485 0.00000 0.18120 0.02600 D6 -2.78368 -0.00303 -0.00480 0.00000 -0.01102 -2.79470 D7 -0.86560 0.04261 0.45499 0.00000 0.42172 -0.44388 D8 2.20341 0.03051 0.31013 0.00000 0.27668 2.48009 D9 0.63642 -0.01767 -0.16988 0.00000 -0.19858 0.43784 D10 -1.99301 0.02335 0.18187 0.00000 0.17993 -1.81308 D11 2.16905 0.01847 0.17058 0.00000 0.15985 2.32890 D12 -0.29173 0.00201 -0.00780 0.00000 0.00637 -0.28536 D13 2.07782 -0.01124 -0.24563 0.00000 -0.19271 1.88511 D14 -2.18577 -0.00039 0.01370 0.00000 -0.04121 -2.22699 Item Value Threshold Converged? Maximum Force 0.055609 0.000450 NO RMS Force 0.019359 0.000300 NO Maximum Displacement 0.653124 0.001800 NO RMS Displacement 0.197939 0.001200 NO Predicted change in Energy=-8.662486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961235 -0.526897 0.391623 2 6 0 0.967112 0.774890 0.091407 3 1 0 1.755265 -1.255618 0.501621 4 1 0 1.775636 1.441275 -0.210200 5 8 0 -0.320234 1.241554 -0.128174 6 8 0 -0.305722 -1.167542 0.082242 7 6 0 -1.064039 0.111503 -0.534127 8 1 0 -1.236179 0.136137 -1.619971 9 1 0 -1.986499 0.130791 0.039079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335969 0.000000 3 H 1.083336 2.216398 0.000000 4 H 2.213400 1.090297 2.789325 0.000000 5 O 2.244943 1.386814 3.307598 2.106962 0.000000 6 O 1.453039 2.322333 2.105067 3.350149 2.418311 7 C 2.316528 2.226421 3.300040 3.152297 1.412466 8 H 3.052008 2.862046 3.922610 3.572375 2.070352 9 H 3.040720 3.023478 4.017073 3.991637 2.009529 6 7 8 9 6 O 0.000000 7 C 1.609630 0.000000 8 H 2.337276 1.099680 0.000000 9 H 2.124274 1.086218 1.820839 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 1.207471 0.088560 -0.060940 2 6 0 0.532602 -1.059400 0.046533 3 1 0 2.231990 0.358497 0.165140 4 1 0 0.811912 -2.022159 0.475285 5 8 0 -0.821220 -0.865019 -0.182889 6 8 0 0.338270 1.252876 -0.047500 7 6 0 -1.065420 0.487976 0.140888 8 1 0 -1.568085 0.563753 1.116019 9 1 0 -1.660143 0.894237 -0.672210 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6990783 7.8353642 4.3207994 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.1372176833 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= 2.90D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996607 0.011805 -0.020621 0.078806 Ang= 9.44 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) = -267.080924373 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0098 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 -0.021474721 -0.026045426 -0.031462053 2 6 0.005748040 -0.004020683 -0.000539661 3 1 0.001747234 0.005612186 0.005042654 4 1 -0.002474707 -0.001399519 0.015118470 5 8 0.002081682 -0.005582897 -0.014095792 6 8 0.007695635 0.069561815 -0.014183172 7 6 0.004759147 -0.020049144 0.045527878 8 1 0.009052592 -0.015706620 0.000427597 9 1 -0.007134903 -0.002369712 -0.005835922 ------------------------------------------------------------------- Cartesian Forces: Max 0.069561815 RMS 0.019931136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050506268 RMS 0.012823389 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00829 0.02465 0.02773 0.03050 0.06187 Eigenvalues --- 0.09117 0.10112 0.11355 0.15107 0.15632 Eigenvalues --- 0.17629 0.19802 0.22399 0.24576 0.33776 Eigenvalues --- 0.33802 0.36203 0.36282 0.39042 0.45864 Eigenvalues --- 0.56772 RFO step: Lambda=-3.08655109D-02 EMin= 8.29070941D-03 Quartic linear search produced a step of 0.46607. Iteration 1 RMS(Cart)= 0.10552856 RMS(Int)= 0.02776048 Iteration 2 RMS(Cart)= 0.03341155 RMS(Int)= 0.00954239 Iteration 3 RMS(Cart)= 0.00045784 RMS(Int)= 0.00953141 Iteration 4 RMS(Cart)= 0.00000290 RMS(Int)= 0.00953141 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00953141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52461 -0.00969 0.00348 -0.02047 -0.01905 2.50556 R2 2.04721 -0.00198 0.00297 -0.00647 -0.00350 2.04371 R3 2.74585 -0.03341 -0.11307 -0.11999 -0.23008 2.51577 R4 2.06036 -0.00687 0.00706 -0.02362 -0.01656 2.04380 R5 2.62070 0.00371 -0.00160 0.01241 0.00578 2.62648 R6 2.66917 -0.00277 -0.00971 -0.00268 -0.01184 2.65733 R7 3.04176 -0.05051 -0.05694 -0.26206 -0.31555 2.72621 R8 2.07809 -0.00219 0.00032 -0.00725 -0.00693 2.07117 R9 2.05266 0.00294 -0.00758 0.01208 0.00450 2.05715 A1 2.31182 -0.00183 -0.00157 -0.00116 -0.01169 2.30013 A2 1.96666 -0.00394 0.08101 -0.04564 0.01909 1.98575 A3 1.94349 0.00896 -0.02933 0.08157 0.04395 1.98744 A4 2.29293 0.00056 -0.00433 0.00857 0.01116 2.30408 A5 1.93841 -0.00601 -0.00426 -0.02888 -0.04884 1.88957 A6 2.02518 0.00550 -0.00247 0.04377 0.04441 2.06958 A7 1.83912 -0.00131 -0.00383 0.00148 -0.01937 1.81975 A8 1.71324 0.02018 -0.02639 0.11183 0.08728 1.80052 A9 1.85209 -0.00343 0.05970 -0.02001 0.02976 1.88184 A10 1.92655 0.00964 -0.00128 0.06391 0.04856 1.97512 A11 1.85598 0.00859 -0.02176 0.10338 0.06794 1.92392 A12 2.05970 -0.02110 -0.16963 -0.09519 -0.26730 1.79240 A13 1.78454 0.00842 0.13946 -0.01661 0.12364 1.90818 A14 1.96897 0.00004 0.01958 -0.02147 0.00599 1.97496 D1 0.10626 0.00154 0.03270 -0.00421 0.02641 0.13267 D2 2.98635 0.00238 -0.04843 0.11403 0.06520 3.05155 D3 -2.62580 -0.01061 -0.07933 -0.13202 -0.22050 -2.84630 D4 0.25429 -0.00977 -0.16046 -0.01378 -0.18171 0.07258 D5 0.02600 0.00352 0.08445 -0.00815 0.08395 0.10995 D6 -2.79470 -0.00406 -0.00514 -0.09507 -0.10455 -2.89924 D7 -0.44388 0.01357 0.19655 0.03879 0.21840 -0.22548 D8 2.48009 0.01378 0.12895 0.13343 0.24805 2.72813 D9 0.43784 -0.01025 -0.09255 -0.04074 -0.14651 0.29133 D10 -1.81308 0.01232 0.08386 0.05056 0.13442 -1.67866 D11 2.32890 0.00121 0.07450 -0.02587 0.04424 2.37314 D12 -0.28536 0.00279 0.00297 0.02532 0.03611 -0.24926 D13 1.88511 -0.00226 -0.08982 0.02610 -0.04457 1.84054 D14 -2.22699 -0.00877 -0.01921 -0.07459 -0.11406 -2.34105 Item Value Threshold Converged? Maximum Force 0.050506 0.000450 NO RMS Force 0.012823 0.000300 NO Maximum Displacement 0.460736 0.001800 NO RMS Displacement 0.131203 0.001200 NO Predicted change in Energy=-3.301331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904519 -0.517403 0.254378 2 6 0 0.976052 0.795400 0.082907 3 1 0 1.669101 -1.267153 0.405692 4 1 0 1.815696 1.462288 -0.058432 5 8 0 -0.302429 1.269928 -0.185531 6 8 0 -0.309397 -1.021044 0.042070 7 6 0 -1.052665 0.111362 -0.454363 8 1 0 -1.138998 -0.107674 -1.524791 9 1 0 -2.015304 0.160390 0.051569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325886 0.000000 3 H 1.081484 2.199690 0.000000 4 H 2.201651 1.081535 2.772498 0.000000 5 O 2.201090 1.389873 3.266995 2.130636 0.000000 6 O 1.331286 2.225650 2.026634 3.270024 2.302261 7 C 2.174449 2.207320 3.169860 3.195193 1.406201 8 H 2.740307 2.806007 3.599525 3.653109 2.095532 9 H 3.004314 3.058175 3.967131 4.047666 2.054564 6 7 8 9 6 O 0.000000 7 C 1.442649 0.000000 8 H 1.994376 1.096014 0.000000 9 H 2.075089 1.088598 1.823371 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911404 0.696660 -0.023463 2 6 0 1.011423 -0.624921 0.013856 3 1 0 1.646570 1.479006 0.107199 4 1 0 1.825818 -1.281798 0.287700 5 8 0 -0.265175 -1.161852 -0.103414 6 8 0 -0.343444 1.138835 -0.069933 7 6 0 -1.122067 -0.064526 0.094101 8 1 0 -1.482777 0.020670 1.125545 9 1 0 -1.925220 -0.077011 -0.640633 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2669769 8.5786811 4.6292251 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 179.3458687701 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.27D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963717 0.012006 -0.011216 -0.266420 Ang= 30.96 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) = -267.103393087 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0080 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 0.045281976 -0.009080392 -0.000691514 2 6 0.007202883 0.000885142 -0.005991077 3 1 0.003456053 0.004187690 0.004195873 4 1 -0.003132644 0.001191422 0.007325929 5 8 -0.005709693 0.009280276 -0.003544461 6 8 -0.033582114 -0.004815669 0.008659703 7 6 -0.003455158 -0.013125532 -0.001882821 8 1 -0.006404387 0.010184061 -0.006827337 9 1 -0.003656916 0.001293001 -0.001244296 ------------------------------------------------------------------- Cartesian Forces: Max 0.045281976 RMS 0.012303059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038752677 RMS 0.008713306 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.25D-02 DEPred=-3.30D-02 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 8.4853D-01 2.1933D+00 Trust test= 6.81D-01 RLast= 7.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.02221 0.02512 0.02819 0.07674 Eigenvalues --- 0.09824 0.10971 0.12293 0.15649 0.15934 Eigenvalues --- 0.18192 0.22134 0.23195 0.25768 0.33764 Eigenvalues --- 0.33935 0.36168 0.36208 0.39092 0.46318 Eigenvalues --- 0.56980 RFO step: Lambda=-1.30812609D-02 EMin= 7.50632917D-03 Quartic linear search produced a step of -0.15877. Iteration 1 RMS(Cart)= 0.05899154 RMS(Int)= 0.00754659 Iteration 2 RMS(Cart)= 0.00578188 RMS(Int)= 0.00246534 Iteration 3 RMS(Cart)= 0.00004254 RMS(Int)= 0.00246484 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00246484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50556 0.00692 0.00303 0.00284 0.00725 2.51281 R2 2.04371 0.00013 0.00056 -0.00192 -0.00136 2.04235 R3 2.51577 0.03875 0.03653 0.10045 0.13716 2.65292 R4 2.04380 -0.00265 0.00263 -0.01265 -0.01002 2.03378 R5 2.62648 0.01293 -0.00092 0.02490 0.02473 2.65121 R6 2.65733 0.00658 0.00188 0.01375 0.01461 2.67194 R7 2.72621 0.00947 0.05010 -0.04525 0.00368 2.72989 R8 2.07117 0.00514 0.00110 0.00970 0.01080 2.08197 R9 2.05715 0.00271 -0.00071 0.01003 0.00932 2.06647 A1 2.30013 0.00126 0.00186 0.00845 0.00324 2.30337 A2 1.98575 -0.01296 -0.00303 -0.05698 -0.06408 1.92167 A3 1.98744 0.01239 -0.00698 0.08252 0.06826 2.05570 A4 2.30408 0.00053 -0.00177 0.01082 0.00588 2.30996 A5 1.88957 0.00416 0.00775 0.01403 0.02246 1.91203 A6 2.06958 -0.00359 -0.00705 -0.00336 -0.01324 2.05634 A7 1.81975 0.00756 0.00308 0.02872 0.03225 1.85200 A8 1.80052 0.00545 -0.01386 0.03939 0.02405 1.82457 A9 1.88184 -0.00486 -0.00472 -0.02527 -0.03198 1.84986 A10 1.97512 -0.00542 -0.00771 -0.03065 -0.03551 1.93960 A11 1.92392 -0.00080 -0.01079 0.01901 0.00887 1.93279 A12 1.79240 0.01379 0.04244 0.04408 0.08782 1.88021 A13 1.90818 0.00217 -0.01963 0.01783 -0.00123 1.90695 A14 1.97496 -0.00381 -0.00095 -0.02258 -0.02433 1.95063 D1 0.13267 -0.00095 -0.00419 0.00932 0.00410 0.13677 D2 3.05155 0.00473 -0.01035 0.12730 0.11583 -3.11580 D3 -2.84630 -0.00744 0.03501 -0.27527 -0.23728 -3.08358 D4 0.07258 -0.00177 0.02885 -0.15729 -0.12554 -0.05296 D5 0.10995 0.00277 -0.01333 0.14601 0.13201 0.24195 D6 -2.89924 -0.00192 0.01660 -0.08114 -0.06655 -2.96580 D7 -0.22548 -0.00138 -0.03468 0.09200 0.06128 -0.16420 D8 2.72813 0.00385 -0.03938 0.19330 0.15658 2.88472 D9 0.29133 0.00206 0.02326 -0.00921 0.01594 0.30727 D10 -1.67866 -0.00883 -0.02134 -0.03114 -0.05201 -1.73067 D11 2.37314 0.00130 -0.00702 0.00809 0.00037 2.37351 D12 -0.24926 -0.00247 -0.00573 -0.07706 -0.08476 -0.33401 D13 1.84054 -0.00392 0.00708 -0.10122 -0.09704 1.74350 D14 -2.34105 0.00011 0.01811 -0.09527 -0.07626 -2.41731 Item Value Threshold Converged? Maximum Force 0.038753 0.000450 NO RMS Force 0.008713 0.000300 NO Maximum Displacement 0.151071 0.001800 NO RMS Displacement 0.061099 0.001200 NO Predicted change in Energy=-8.355396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970597 -0.545078 0.199332 2 6 0 1.000931 0.776032 0.051307 3 1 0 1.741602 -1.263391 0.439392 4 1 0 1.811106 1.483844 0.021511 5 8 0 -0.290379 1.246694 -0.230270 6 8 0 -0.348935 -1.012379 0.092996 7 6 0 -1.083836 0.099862 -0.463511 8 1 0 -1.206583 -0.085429 -1.542589 9 1 0 -2.047928 0.185939 0.045330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329722 0.000000 3 H 1.080764 2.204188 0.000000 4 H 2.203315 1.076230 2.779703 0.000000 5 O 2.232726 1.402958 3.298169 2.129760 0.000000 6 O 1.403866 2.241046 2.133856 3.301820 2.282836 7 C 2.252999 2.251332 3.264474 3.245204 1.413930 8 H 2.825894 2.855825 3.742677 3.743725 2.082344 9 H 3.109598 3.105445 4.076320 4.071520 2.071264 6 7 8 9 6 O 0.000000 7 C 1.444597 0.000000 8 H 2.066382 1.101729 0.000000 9 H 2.079620 1.093528 1.817413 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999625 0.654241 0.040503 2 6 0 0.991451 -0.675024 0.006597 3 1 0 1.806841 1.370990 0.092696 4 1 0 1.769642 -1.408220 0.129529 5 8 0 -0.330421 -1.133968 -0.094962 6 8 0 -0.306084 1.148712 -0.106009 7 6 0 -1.154883 -0.001940 0.099910 8 1 0 -1.532953 0.040803 1.133855 9 1 0 -1.968650 0.014807 -0.630368 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7269297 8.6572659 4.5151391 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 177.0434998668 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= 2.28D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 -0.002213 0.000426 0.026672 Ang= -3.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.109010186 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010953928 -0.000870873 0.002027697 2 6 -0.010595511 -0.005155688 -0.009905119 3 1 -0.002740477 -0.000263476 -0.000042270 4 1 -0.000723288 0.002889695 0.002141238 5 8 0.006227969 0.011015318 0.001781831 6 8 0.006336073 0.000779978 -0.000487224 7 6 0.013715366 -0.012674124 0.006629428 8 1 -0.001587673 0.003301698 -0.001671890 9 1 0.000321469 0.000977471 -0.000473690 ------------------------------------------------------------------- Cartesian Forces: Max 0.013715366 RMS 0.006077711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012999964 RMS 0.004232373 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.62D-03 DEPred=-8.36D-03 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 1.4270D+00 1.3510D+00 Trust test= 6.72D-01 RLast= 4.50D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.02066 0.02649 0.02768 0.07757 Eigenvalues --- 0.09699 0.10804 0.11604 0.15815 0.16099 Eigenvalues --- 0.17999 0.21658 0.23369 0.32629 0.33786 Eigenvalues --- 0.33914 0.36169 0.36429 0.39016 0.50831 Eigenvalues --- 0.56702 RFO step: Lambda=-2.25239673D-03 EMin= 8.09133897D-03 Quartic linear search produced a step of -0.16000. Iteration 1 RMS(Cart)= 0.02898154 RMS(Int)= 0.00107690 Iteration 2 RMS(Cart)= 0.00082715 RMS(Int)= 0.00072473 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00072473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51281 0.00157 -0.00116 0.00595 0.00474 2.51755 R2 2.04235 -0.00179 0.00022 -0.00400 -0.00378 2.03857 R3 2.65292 -0.01300 -0.02194 -0.00327 -0.02554 2.62738 R4 2.03378 0.00130 0.00160 0.00115 0.00275 2.03653 R5 2.65121 -0.01007 -0.00396 -0.01078 -0.01445 2.63676 R6 2.67194 0.00292 -0.00234 0.00835 0.00619 2.67813 R7 2.72989 -0.00522 -0.00059 -0.01050 -0.01118 2.71872 R8 2.08197 0.00126 -0.00173 0.00708 0.00535 2.08732 R9 2.06647 -0.00043 -0.00149 0.00098 -0.00051 2.06596 A1 2.30337 0.00059 -0.00052 0.00233 0.00315 2.30651 A2 1.92167 0.00316 0.01025 -0.00222 0.00881 1.93048 A3 2.05570 -0.00369 -0.01092 -0.00279 -0.01227 2.04343 A4 2.30996 0.00038 -0.00094 0.01034 0.00780 2.31777 A5 1.91203 0.00418 -0.00359 0.02150 0.01651 1.92854 A6 2.05634 -0.00424 0.00212 -0.02001 -0.01948 2.03686 A7 1.85200 -0.01017 -0.00516 -0.03193 -0.03646 1.81554 A8 1.82457 -0.00575 -0.00385 -0.01126 -0.01571 1.80886 A9 1.84986 0.00844 0.00512 0.02949 0.03477 1.88464 A10 1.93960 -0.00402 0.00568 -0.03111 -0.02661 1.91299 A11 1.93279 -0.00328 -0.00142 -0.01765 -0.01913 1.91366 A12 1.88021 0.00210 -0.01405 0.04606 0.03183 1.91204 A13 1.90695 -0.00196 0.00020 0.00181 0.00213 1.90908 A14 1.95063 -0.00062 0.00389 -0.02324 -0.01981 1.93082 D1 0.13677 -0.00187 -0.00066 -0.04902 -0.04960 0.08716 D2 -3.11580 0.00146 -0.01853 0.08473 0.06709 -3.04871 D3 -3.08358 -0.00098 0.03796 -0.09222 -0.05499 -3.13857 D4 -0.05296 0.00235 0.02009 0.04152 0.06171 0.00875 D5 0.24195 -0.00197 -0.02112 -0.04001 -0.06048 0.18148 D6 -2.96580 -0.00106 0.01065 -0.07605 -0.06435 -3.03014 D7 -0.16420 -0.00149 -0.00980 -0.02416 -0.03399 -0.19819 D8 2.88472 0.00153 -0.02505 0.08925 0.06339 2.94810 D9 0.30727 0.00143 -0.00255 0.00335 0.00048 0.30775 D10 -1.73067 -0.00387 0.00832 -0.05243 -0.04345 -1.77412 D11 2.37351 0.00229 -0.00006 0.01341 0.01293 2.38644 D12 -0.33401 -0.00060 0.01356 0.01731 0.03128 -0.30273 D13 1.74350 0.00020 0.01553 0.01980 0.03625 1.77974 D14 -2.41731 -0.00044 0.01220 0.02065 0.03299 -2.38432 Item Value Threshold Converged? Maximum Force 0.013000 0.000450 NO RMS Force 0.004232 0.000300 NO Maximum Displacement 0.078900 0.001800 NO RMS Displacement 0.029096 0.001200 NO Predicted change in Energy=-1.403224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963457 -0.551628 0.196533 2 6 0 0.994048 0.767539 0.012967 3 1 0 1.724878 -1.260827 0.481144 4 1 0 1.793090 1.490532 0.027863 5 8 0 -0.288675 1.255733 -0.238399 6 8 0 -0.334553 -1.033419 0.069553 7 6 0 -1.063073 0.089337 -0.458165 8 1 0 -1.223286 -0.050408 -1.542074 9 1 0 -2.019312 0.179235 0.064077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332229 0.000000 3 H 1.078763 2.206257 0.000000 4 H 2.210691 1.077687 2.789282 0.000000 5 O 2.241328 1.395312 3.302304 2.111817 0.000000 6 O 1.390351 2.238712 2.112434 3.301352 2.310228 7 C 2.224025 2.216680 3.236961 3.218266 1.417205 8 H 2.838278 2.829092 3.774944 3.733326 2.068592 9 H 3.073860 3.070676 4.033197 4.031776 2.060447 6 7 8 9 6 O 0.000000 7 C 1.438683 0.000000 8 H 2.086504 1.104562 0.000000 9 H 2.075806 1.093257 1.807239 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 1.021129 0.608426 0.030360 2 6 0 0.940930 -0.721386 0.029860 3 1 0 1.862983 1.282947 0.036133 4 1 0 1.682683 -1.499678 0.103840 5 8 0 -0.386595 -1.130752 -0.100496 6 8 0 -0.243050 1.174977 -0.087739 7 6 0 -1.133061 0.058731 0.090259 8 1 0 -1.547571 0.076034 1.113948 9 1 0 -1.934934 0.112278 -0.650917 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9558678 8.5125195 4.5275534 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 177.4378962556 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 -0.001313 0.001065 0.024897 Ang= -2.86 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) = -267.110224429 A.U. after 12 cycles NFock= 12 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 -0.001704866 0.002703265 0.000416932 2 6 -0.001843744 -0.001016677 -0.001241024 3 1 -0.000107812 -0.000352792 -0.001348760 4 1 0.000326829 0.000265332 0.001432759 5 8 0.006630431 0.000183399 0.001055706 6 8 0.000364765 0.005092311 -0.000842921 7 6 -0.003919493 -0.005280598 -0.000035557 8 1 0.000716036 -0.001147123 0.000523358 9 1 -0.000462146 -0.000447117 0.000039508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006630431 RMS 0.002262401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004417167 RMS 0.001522437 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.21D-03 DEPred=-1.40D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.2720D+00 5.9638D-01 Trust test= 8.65D-01 RLast= 1.99D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00822 0.02162 0.02489 0.02803 0.07677 Eigenvalues --- 0.09627 0.11083 0.12173 0.15852 0.16108 Eigenvalues --- 0.17943 0.21919 0.26349 0.32575 0.33845 Eigenvalues --- 0.33905 0.36174 0.36266 0.39580 0.48434 Eigenvalues --- 0.57668 RFO step: Lambda=-3.57009162D-04 EMin= 8.21552514D-03 Quartic linear search produced a step of -0.09365. Iteration 1 RMS(Cart)= 0.01305973 RMS(Int)= 0.00015337 Iteration 2 RMS(Cart)= 0.00016351 RMS(Int)= 0.00005617 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51755 -0.00291 -0.00044 -0.00370 -0.00415 2.51340 R2 2.03857 -0.00020 0.00035 -0.00144 -0.00109 2.03748 R3 2.62738 -0.00121 0.00239 -0.00612 -0.00372 2.62366 R4 2.03653 0.00044 -0.00026 0.00113 0.00088 2.03741 R5 2.63676 -0.00289 0.00135 -0.00774 -0.00640 2.63035 R6 2.67813 0.00442 -0.00058 0.01269 0.01211 2.69023 R7 2.71872 -0.00439 0.00105 -0.02451 -0.02345 2.69527 R8 2.08732 -0.00047 -0.00050 0.00056 0.00006 2.08738 R9 2.06596 0.00039 0.00005 0.00136 0.00141 2.06736 A1 2.30651 -0.00004 -0.00029 0.00256 0.00229 2.30880 A2 1.93048 0.00083 -0.00083 -0.00091 -0.00179 1.92869 A3 2.04343 -0.00078 0.00115 -0.00200 -0.00082 2.04261 A4 2.31777 0.00016 -0.00073 0.00299 0.00242 2.32019 A5 1.92854 -0.00095 -0.00155 -0.00221 -0.00372 1.92482 A6 2.03686 0.00078 0.00182 -0.00091 0.00107 2.03793 A7 1.81554 0.00132 0.00341 -0.00253 0.00079 1.81633 A8 1.80886 0.00180 0.00147 0.00413 0.00553 1.81439 A9 1.88464 -0.00293 -0.00326 -0.00427 -0.00756 1.87708 A10 1.91299 0.00131 0.00249 -0.00159 0.00098 1.91397 A11 1.91366 0.00145 0.00179 0.00233 0.00417 1.91783 A12 1.91204 -0.00079 -0.00298 0.00367 0.00068 1.91272 A13 1.90908 0.00070 -0.00020 0.00179 0.00162 1.91070 A14 1.93082 0.00018 0.00186 -0.00198 -0.00007 1.93075 D1 0.08716 -0.00077 0.00465 -0.03979 -0.03512 0.05204 D2 -3.04871 -0.00054 -0.00628 -0.00946 -0.01571 -3.06442 D3 -3.13857 -0.00070 0.00515 -0.04523 -0.04003 3.10459 D4 0.00875 -0.00047 -0.00578 -0.01490 -0.02062 -0.01187 D5 0.18148 0.00080 0.00566 0.02288 0.02858 0.21005 D6 -3.03014 0.00089 0.00603 0.01858 0.02468 -3.00547 D7 -0.19819 0.00056 0.00318 0.00288 0.00605 -0.19214 D8 2.94810 0.00075 -0.00594 0.02779 0.02195 2.97005 D9 0.30775 -0.00047 -0.00005 0.01140 0.01133 0.31908 D10 -1.77412 0.00146 0.00407 0.01040 0.01440 -1.75972 D11 2.38644 -0.00052 -0.00121 0.01238 0.01119 2.39762 D12 -0.30273 0.00038 -0.00293 -0.01997 -0.02288 -0.32561 D13 1.77974 -0.00021 -0.00339 -0.02231 -0.02576 1.75399 D14 -2.38432 -0.00004 -0.00309 -0.02130 -0.02439 -2.40871 Item Value Threshold Converged? Maximum Force 0.004417 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.038229 0.001800 NO RMS Displacement 0.013097 0.001200 NO Predicted change in Energy=-1.933704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961244 -0.548315 0.189953 2 6 0 0.996592 0.769028 0.010103 3 1 0 1.720658 -1.264104 0.460914 4 1 0 1.794455 1.493465 0.041924 5 8 0 -0.283008 1.256423 -0.239936 6 8 0 -0.341024 -1.018490 0.086817 7 6 0 -1.063391 0.085400 -0.455287 8 1 0 -1.214006 -0.066781 -1.538930 9 1 0 -2.024946 0.179468 0.057941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330032 0.000000 3 H 1.078186 2.204796 0.000000 4 H 2.210208 1.078150 2.790194 0.000000 5 O 2.233840 1.391923 3.295288 2.109855 0.000000 6 O 1.388381 2.233903 2.109694 3.297303 2.298991 7 C 2.217448 2.219789 3.226688 3.224462 1.423611 8 H 2.820039 2.825743 3.747694 3.739560 2.074852 9 H 3.076430 3.078889 4.034332 4.039142 2.069519 6 7 8 9 6 O 0.000000 7 C 1.426276 0.000000 8 H 2.076270 1.104593 0.000000 9 H 2.066767 1.094001 1.807832 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980202 0.665020 0.037332 2 6 0 0.982753 -0.664982 0.028673 3 1 0 1.776327 1.391853 0.056879 4 1 0 1.771513 -1.398245 0.079596 5 8 0 -0.315940 -1.149199 -0.099303 6 8 0 -0.313614 1.149791 -0.099199 7 6 0 -1.134229 -0.000535 0.094717 8 1 0 -1.535825 0.000195 1.123719 9 1 0 -1.947939 0.004449 -0.636508 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9597670 8.5745739 4.5497835 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 177.7706526702 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 0.000650 -0.000576 -0.029421 Ang= 3.37 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) = -267.110425741 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800123 0.000464286 0.002075047 2 6 -0.001583281 0.000503317 -0.001675349 3 1 0.000119390 -0.000471481 -0.000730516 4 1 0.000232781 -0.000154112 0.000478228 5 8 0.002210779 0.001061117 0.000436660 6 8 0.000909244 -0.000895097 -0.000238868 7 6 -0.003427085 -0.000835381 -0.000249102 8 1 0.000593048 -0.000005865 0.000076630 9 1 0.000145000 0.000333216 -0.000172730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427085 RMS 0.001100822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819309 RMS 0.000517673 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.01D-04 DEPred=-1.93D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 2.2720D+00 2.7830D-01 Trust test= 1.04D+00 RLast= 9.28D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01830 0.02329 0.03217 0.07621 Eigenvalues --- 0.09862 0.11036 0.12107 0.15962 0.16072 Eigenvalues --- 0.19198 0.22058 0.28195 0.33084 0.33620 Eigenvalues --- 0.33901 0.34444 0.36196 0.36580 0.48469 Eigenvalues --- 0.58488 RFO step: Lambda=-8.41137817D-05 EMin= 8.47938547D-03 Quartic linear search produced a step of 0.04420. Iteration 1 RMS(Cart)= 0.00380650 RMS(Int)= 0.00004571 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00003453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51340 0.00028 -0.00018 -0.00016 -0.00033 2.51307 R2 2.03748 0.00021 -0.00005 0.00029 0.00024 2.03771 R3 2.62366 0.00042 -0.00016 0.00084 0.00068 2.62434 R4 2.03741 0.00008 0.00004 0.00058 0.00062 2.03803 R5 2.63035 -0.00084 -0.00028 -0.00368 -0.00396 2.62639 R6 2.69023 0.00182 0.00054 0.00728 0.00780 2.69804 R7 2.69527 0.00128 -0.00104 0.00388 0.00283 2.69810 R8 2.08738 -0.00016 0.00000 -0.00022 -0.00022 2.08716 R9 2.06736 -0.00018 0.00006 -0.00035 -0.00028 2.06708 A1 2.30880 0.00039 0.00010 0.00359 0.00359 2.31239 A2 1.92869 -0.00014 -0.00008 -0.00011 -0.00024 1.92845 A3 2.04261 -0.00019 -0.00004 -0.00165 -0.00179 2.04082 A4 2.32019 -0.00068 0.00011 -0.00314 -0.00310 2.31708 A5 1.92482 0.00060 -0.00016 0.00252 0.00233 1.92715 A6 2.03793 0.00007 0.00005 0.00024 0.00022 2.03815 A7 1.81633 0.00018 0.00004 0.00020 0.00024 1.81657 A8 1.81439 0.00024 0.00024 0.00200 0.00225 1.81664 A9 1.87708 -0.00077 -0.00033 -0.00277 -0.00314 1.87394 A10 1.91397 -0.00022 0.00004 -0.00522 -0.00519 1.90878 A11 1.91783 0.00016 0.00018 0.00119 0.00137 1.91921 A12 1.91272 -0.00014 0.00003 -0.00285 -0.00284 1.90989 A13 1.91070 0.00069 0.00007 0.00712 0.00720 1.91790 A14 1.93075 0.00026 0.00000 0.00240 0.00239 1.93314 D1 0.05204 -0.00060 -0.00155 -0.03371 -0.03527 0.01677 D2 -3.06442 -0.00037 -0.00069 -0.01406 -0.01479 -3.07920 D3 3.10459 0.00006 -0.00177 -0.00731 -0.00905 3.09554 D4 -0.01187 0.00029 -0.00091 0.01233 0.01143 -0.00044 D5 0.21005 -0.00030 0.00126 -0.01176 -0.01048 0.19957 D6 -3.00547 0.00029 0.00109 0.01044 0.01149 -2.99398 D7 -0.19214 -0.00011 0.00027 -0.00700 -0.00675 -0.19889 D8 2.97005 0.00009 0.00097 0.00917 0.01016 2.98021 D9 0.31908 -0.00026 0.00050 -0.00126 -0.00074 0.31834 D10 -1.75972 0.00048 0.00064 0.00672 0.00734 -1.75238 D11 2.39762 0.00020 0.00049 0.00635 0.00684 2.40446 D12 -0.32561 0.00044 -0.00101 0.00803 0.00700 -0.31860 D13 1.75399 -0.00036 -0.00114 -0.00145 -0.00259 1.75140 D14 -2.40871 0.00031 -0.00108 0.00422 0.00314 -2.40557 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.010102 0.001800 NO RMS Displacement 0.003804 0.001200 NO Predicted change in Energy=-4.257135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961641 -0.546807 0.195298 2 6 0 0.996432 0.769021 0.005803 3 1 0 1.722151 -1.265542 0.455688 4 1 0 1.794394 1.493502 0.044517 5 8 0 -0.281251 1.257350 -0.240541 6 8 0 -0.339888 -1.019181 0.088104 7 6 0 -1.066471 0.084104 -0.453531 8 1 0 -1.210990 -0.067987 -1.537898 9 1 0 -2.029443 0.181635 0.056058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329858 0.000000 3 H 1.078312 2.206470 0.000000 4 H 2.208862 1.078478 2.790448 0.000000 5 O 2.233768 1.389828 3.295957 2.108395 0.000000 6 O 1.388743 2.233873 2.108984 3.297065 2.300878 7 C 2.220871 2.221635 3.228720 3.227848 1.427739 8 H 2.820207 2.820692 3.743239 3.738265 2.074625 9 H 3.081656 3.082769 4.040852 4.042630 2.073960 6 7 8 9 6 O 0.000000 7 C 1.427771 0.000000 8 H 2.075445 1.104477 0.000000 9 H 2.073061 1.093850 1.809108 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980497 0.665862 0.032906 2 6 0 0.982437 -0.663994 0.031826 3 1 0 1.773994 1.395355 0.063874 4 1 0 1.774143 -1.395072 0.074749 5 8 0 -0.312782 -1.150632 -0.099382 6 8 0 -0.314441 1.150245 -0.097919 7 6 0 -1.137045 -0.000929 0.093527 8 1 0 -1.532356 -0.002590 1.124835 9 1 0 -1.953332 -0.000226 -0.634609 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9507909 8.5658261 4.5443735 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 177.6815853822 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000112 -0.000646 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110470994 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396144 -0.000032087 0.000576787 2 6 -0.000459731 0.000589184 -0.000274498 3 1 0.000071283 -0.000161797 -0.000339819 4 1 0.000096861 -0.000248308 0.000173399 5 8 -0.000212201 0.000091802 0.000043085 6 8 -0.000452044 -0.000292131 0.000195547 7 6 0.000022494 0.000031966 -0.000850037 8 1 0.000052459 -0.000077381 0.000230962 9 1 0.000484736 0.000098753 0.000244575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850037 RMS 0.000324681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384564 RMS 0.000191162 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.53D-05 DEPred=-4.26D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 2.2720D+00 1.4877D-01 Trust test= 1.06D+00 RLast= 4.96D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00838 0.01398 0.02368 0.03284 0.08575 Eigenvalues --- 0.09660 0.11022 0.12160 0.15657 0.16105 Eigenvalues --- 0.19467 0.22481 0.28137 0.32951 0.33568 Eigenvalues --- 0.34072 0.36191 0.36468 0.37121 0.48412 Eigenvalues --- 0.58984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.83676799D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07299 -0.07299 Iteration 1 RMS(Cart)= 0.00296724 RMS(Int)= 0.00001574 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51307 0.00036 -0.00002 0.00042 0.00040 2.51347 R2 2.03771 0.00008 0.00002 0.00015 0.00017 2.03788 R3 2.62434 0.00025 0.00005 0.00081 0.00086 2.62521 R4 2.03803 -0.00009 0.00005 -0.00015 -0.00010 2.03793 R5 2.62639 -0.00008 -0.00029 -0.00106 -0.00135 2.62504 R6 2.69804 -0.00007 0.00057 0.00121 0.00178 2.69982 R7 2.69810 0.00008 0.00021 -0.00047 -0.00027 2.69783 R8 2.08716 -0.00022 -0.00002 -0.00073 -0.00074 2.08642 R9 2.06708 -0.00030 -0.00002 -0.00092 -0.00094 2.06613 A1 2.31239 0.00013 0.00026 0.00150 0.00173 2.31412 A2 1.92845 -0.00011 -0.00002 -0.00056 -0.00059 1.92786 A3 2.04082 -0.00002 -0.00013 -0.00043 -0.00059 2.04023 A4 2.31708 -0.00036 -0.00023 -0.00246 -0.00270 2.31439 A5 1.92715 0.00015 0.00017 0.00097 0.00114 1.92829 A6 2.03815 0.00022 0.00002 0.00146 0.00147 2.03962 A7 1.81657 -0.00018 0.00002 -0.00103 -0.00101 1.81556 A8 1.81664 -0.00023 0.00016 -0.00073 -0.00055 1.81609 A9 1.87394 0.00032 -0.00023 0.00047 0.00023 1.87417 A10 1.90878 0.00014 -0.00038 0.00197 0.00160 1.91038 A11 1.91921 -0.00038 0.00010 -0.00378 -0.00369 1.91552 A12 1.90989 -0.00007 -0.00021 0.00118 0.00097 1.91085 A13 1.91790 -0.00024 0.00053 -0.00246 -0.00194 1.91596 A14 1.93314 0.00024 0.00017 0.00259 0.00277 1.93591 D1 0.01677 -0.00017 -0.00257 -0.01307 -0.01565 0.00112 D2 -3.07920 -0.00020 -0.00108 -0.01233 -0.01342 -3.09262 D3 3.09554 -0.00003 -0.00066 -0.00269 -0.00335 3.09219 D4 -0.00044 -0.00007 0.00083 -0.00195 -0.00111 -0.00156 D5 0.19957 0.00010 -0.00077 0.00292 0.00216 0.20173 D6 -2.99398 0.00022 0.00084 0.01158 0.01241 -2.98157 D7 -0.19889 -0.00001 -0.00049 0.00024 -0.00025 -0.19914 D8 2.98021 -0.00002 0.00074 0.00096 0.00171 2.98192 D9 0.31834 0.00014 -0.00005 0.00171 0.00165 0.31999 D10 -1.75238 -0.00003 0.00054 -0.00105 -0.00051 -1.75289 D11 2.40446 -0.00018 0.00050 -0.00312 -0.00262 2.40185 D12 -0.31860 -0.00018 0.00051 -0.00282 -0.00232 -0.32092 D13 1.75140 0.00013 -0.00019 0.00045 0.00026 1.75165 D14 -2.40557 0.00024 0.00023 0.00284 0.00307 -2.40250 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000191 0.000300 YES Maximum Displacement 0.010885 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-7.966337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960990 -0.545827 0.197909 2 6 0 0.995102 0.769937 0.006366 3 1 0 1.722507 -1.266609 0.449927 4 1 0 1.794045 1.493136 0.047258 5 8 0 -0.281383 1.258219 -0.242230 6 8 0 -0.340977 -1.018443 0.091183 7 6 0 -1.066106 0.083433 -0.454878 8 1 0 -1.210297 -0.071346 -1.538507 9 1 0 -2.027306 0.183593 0.056471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330070 0.000000 3 H 1.078401 2.207575 0.000000 4 H 2.207724 1.078424 2.789885 0.000000 5 O 2.234232 1.389112 3.296880 2.108646 0.000000 6 O 1.389199 2.233966 2.109087 3.296707 2.301718 7 C 2.220634 2.220948 3.227638 3.227981 1.428681 8 H 2.820418 2.821024 3.739500 3.740097 2.076285 9 H 3.079281 3.079165 4.039677 4.039518 2.071784 6 7 8 9 6 O 0.000000 7 C 1.427629 0.000000 8 H 2.075717 1.104084 0.000000 9 H 2.071184 1.093350 1.810098 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980127 0.666553 0.032285 2 6 0 0.982200 -0.663515 0.031457 3 1 0 1.771899 1.397555 0.073305 4 1 0 1.776021 -1.392327 0.072449 5 8 0 -0.311816 -1.151544 -0.098867 6 8 0 -0.315491 1.150171 -0.099479 7 6 0 -1.136778 -0.001296 0.094778 8 1 0 -1.532414 -0.001794 1.125541 9 1 0 -1.950345 -0.002901 -0.635648 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9545804 8.5597234 4.5443858 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 177.6740862434 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000053 -0.000387 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) = -267.110478282 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 0.000192835 -0.000047638 0.000157870 2 6 0.000171731 0.000174390 -0.000090113 3 1 0.000039089 0.000046065 0.000002908 4 1 0.000069006 -0.000091190 0.000023509 5 8 -0.000384438 -0.000281135 -0.000140696 6 8 -0.000204835 -0.000151938 -0.000156494 7 6 0.000034667 0.000327275 0.000154588 8 1 0.000079941 0.000032860 0.000069446 9 1 0.000002004 -0.000008690 -0.000021018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384438 RMS 0.000152858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304125 RMS 0.000091382 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.29D-06 DEPred=-7.97D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 2.2720D+00 7.7975D-02 Trust test= 9.15D-01 RLast= 2.60D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00864 0.01325 0.02326 0.03390 0.09171 Eigenvalues --- 0.09519 0.11156 0.12131 0.15216 0.16156 Eigenvalues --- 0.19554 0.22668 0.27958 0.32758 0.34000 Eigenvalues --- 0.34331 0.36184 0.36252 0.37586 0.48753 Eigenvalues --- 0.58377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.27129071D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91378 0.10894 -0.02271 Iteration 1 RMS(Cart)= 0.00081437 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51347 0.00007 -0.00004 0.00016 0.00012 2.51358 R2 2.03788 0.00000 -0.00001 0.00002 0.00001 2.03789 R3 2.62521 0.00024 -0.00006 0.00095 0.00089 2.62610 R4 2.03793 -0.00001 0.00002 -0.00005 -0.00002 2.03790 R5 2.62504 0.00022 0.00003 0.00039 0.00041 2.62546 R6 2.69982 -0.00030 0.00002 -0.00083 -0.00081 2.69901 R7 2.69783 0.00006 0.00009 -0.00003 0.00006 2.69789 R8 2.08642 -0.00008 0.00006 -0.00033 -0.00028 2.08614 R9 2.06613 -0.00001 0.00007 -0.00017 -0.00009 2.06604 A1 2.31412 -0.00003 -0.00007 -0.00026 -0.00033 2.31378 A2 1.92786 -0.00005 0.00005 0.00009 0.00013 1.92799 A3 2.04023 0.00009 0.00001 0.00026 0.00027 2.04049 A4 2.31439 -0.00009 0.00016 -0.00084 -0.00068 2.31371 A5 1.92829 -0.00007 -0.00005 -0.00018 -0.00023 1.92807 A6 2.03962 0.00015 -0.00012 0.00100 0.00087 2.04049 A7 1.81556 0.00008 0.00009 0.00034 0.00043 1.81599 A8 1.81609 -0.00002 0.00010 -0.00010 0.00000 1.81608 A9 1.87417 0.00008 -0.00009 0.00068 0.00059 1.87476 A10 1.91038 -0.00010 -0.00026 -0.00022 -0.00047 1.90991 A11 1.91552 0.00003 0.00035 -0.00008 0.00027 1.91579 A12 1.91085 -0.00004 -0.00015 -0.00075 -0.00090 1.90995 A13 1.91596 0.00000 0.00033 -0.00007 0.00026 1.91622 A14 1.93591 0.00003 -0.00018 0.00044 0.00026 1.93617 D1 0.00112 -0.00002 0.00055 -0.00122 -0.00068 0.00045 D2 -3.09262 -0.00001 0.00082 -0.00075 0.00007 -3.09256 D3 3.09219 0.00003 0.00008 0.00098 0.00106 3.09325 D4 -0.00156 0.00004 0.00036 0.00145 0.00180 0.00025 D5 0.20173 -0.00010 -0.00042 -0.00251 -0.00293 0.19879 D6 -2.98157 -0.00005 -0.00081 -0.00071 -0.00152 -2.98309 D7 -0.19914 0.00000 -0.00013 0.00018 0.00005 -0.19909 D8 2.98192 0.00001 0.00008 0.00062 0.00071 2.98263 D9 0.31999 -0.00003 -0.00016 -0.00160 -0.00175 0.31824 D10 -1.75289 0.00002 0.00021 -0.00097 -0.00076 -1.75365 D11 2.40185 0.00004 0.00038 -0.00133 -0.00095 2.40090 D12 -0.32092 0.00007 0.00036 0.00249 0.00284 -0.31808 D13 1.75165 -0.00003 -0.00008 0.00221 0.00213 1.75378 D14 -2.40250 -0.00002 -0.00019 0.00223 0.00203 -2.40046 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-8.165055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961057 -0.545709 0.198390 2 6 0 0.995192 0.770008 0.006109 3 1 0 1.722789 -1.266089 0.450928 4 1 0 1.794490 1.492774 0.047402 5 8 0 -0.281588 1.257946 -0.242872 6 8 0 -0.340972 -1.019053 0.089519 7 6 0 -1.066328 0.083566 -0.454822 8 1 0 -1.210903 -0.070891 -1.538299 9 1 0 -2.027162 0.183542 0.057146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330132 0.000000 3 H 1.078405 2.207476 0.000000 4 H 2.207447 1.078412 2.789139 0.000000 5 O 2.234289 1.389332 3.296913 2.109384 0.000000 6 O 1.389671 2.234509 2.109680 3.297157 2.301898 7 C 2.221028 2.221155 3.228177 3.228371 1.428254 8 H 2.821161 2.821199 3.740598 3.740572 2.075467 9 H 3.079157 3.079151 4.039632 4.039704 2.071565 6 7 8 9 6 O 0.000000 7 C 1.427662 0.000000 8 H 2.074990 1.103938 0.000000 9 H 2.071358 1.093301 1.810099 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980244 0.666729 0.031528 2 6 0 0.982549 -0.663401 0.031638 3 1 0 1.772133 1.397636 0.072077 4 1 0 1.777007 -1.391499 0.072665 5 8 0 -0.311681 -1.151531 -0.098514 6 8 0 -0.316058 1.150362 -0.098417 7 6 0 -1.136862 -0.001790 0.094048 8 1 0 -1.533036 -0.002523 1.124449 9 1 0 -1.949784 -0.003486 -0.637022 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9523067 8.5599895 4.5432737 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 177.6629896754 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000017 -0.000132 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) = -267.110478994 A.U. after 8 cycles NFock= 8 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 -0.000078409 -0.000067540 -0.000020340 2 6 -0.000018021 -0.000022176 0.000008766 3 1 -0.000001137 0.000011735 -0.000007852 4 1 0.000006464 -0.000019945 0.000021526 5 8 -0.000091296 -0.000077076 -0.000035379 6 8 0.000198550 -0.000007837 0.000112622 7 6 0.000066888 0.000159001 -0.000081754 8 1 -0.000044730 0.000025728 -0.000009668 9 1 -0.000038309 -0.000001889 0.000012079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198550 RMS 0.000067117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137253 RMS 0.000042400 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -7.12D-07 DEPred=-8.17D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 6.52D-03 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00838 0.01355 0.02354 0.03670 0.09330 Eigenvalues --- 0.10249 0.11026 0.12129 0.14045 0.15901 Eigenvalues --- 0.20186 0.26290 0.28240 0.32517 0.34139 Eigenvalues --- 0.34655 0.34924 0.36214 0.36659 0.49294 Eigenvalues --- 0.58818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.34376797D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90320 0.09539 -0.00543 0.00684 Iteration 1 RMS(Cart)= 0.00024736 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51358 -0.00002 -0.00001 -0.00001 -0.00002 2.51357 R2 2.03789 -0.00001 0.00000 -0.00002 -0.00003 2.03787 R3 2.62610 -0.00014 -0.00009 -0.00034 -0.00044 2.62566 R4 2.03790 -0.00001 0.00000 -0.00002 -0.00003 2.03788 R5 2.62546 0.00004 -0.00001 0.00017 0.00016 2.62562 R6 2.69901 -0.00012 0.00002 -0.00046 -0.00044 2.69857 R7 2.69789 0.00014 -0.00002 0.00068 0.00066 2.69855 R8 2.08614 0.00001 0.00003 -0.00006 -0.00003 2.08611 R9 2.06604 0.00004 0.00001 0.00008 0.00010 2.06614 A1 2.31378 0.00000 0.00001 -0.00009 -0.00009 2.31370 A2 1.92799 -0.00002 -0.00001 -0.00005 -0.00005 1.92793 A3 2.04049 0.00002 -0.00001 0.00015 0.00014 2.04063 A4 2.31371 -0.00004 0.00009 -0.00041 -0.00032 2.31339 A5 1.92807 0.00003 0.00000 0.00008 0.00009 1.92816 A6 2.04049 0.00001 -0.00009 0.00033 0.00024 2.04073 A7 1.81599 -0.00001 -0.00004 0.00011 0.00007 1.81607 A8 1.81608 0.00003 -0.00001 0.00011 0.00009 1.81618 A9 1.87476 -0.00003 -0.00004 -0.00009 -0.00013 1.87463 A10 1.90991 0.00001 0.00008 -0.00002 0.00005 1.90996 A11 1.91579 0.00000 -0.00003 0.00008 0.00005 1.91584 A12 1.90995 0.00004 0.00011 0.00019 0.00029 1.91025 A13 1.91622 0.00000 -0.00007 -0.00008 -0.00015 1.91607 A14 1.93617 -0.00003 -0.00005 -0.00007 -0.00012 1.93605 D1 0.00045 -0.00001 0.00033 -0.00033 -0.00001 0.00044 D2 -3.09256 0.00000 0.00011 -0.00026 -0.00014 -3.09270 D3 3.09325 -0.00002 -0.00004 -0.00009 -0.00013 3.09313 D4 0.00025 -0.00002 -0.00025 -0.00001 -0.00026 -0.00001 D5 0.19879 0.00001 0.00035 -0.00029 0.00006 0.19885 D6 -2.98309 0.00000 0.00005 -0.00010 -0.00005 -2.98313 D7 -0.19909 -0.00001 0.00004 0.00022 0.00027 -0.19883 D8 2.98263 0.00000 -0.00014 0.00031 0.00017 2.98280 D9 0.31824 0.00000 0.00017 -0.00047 -0.00030 0.31794 D10 -1.75365 -0.00004 0.00002 -0.00062 -0.00060 -1.75425 D11 2.40090 -0.00002 0.00005 -0.00057 -0.00052 2.40038 D12 -0.31808 -0.00002 -0.00032 0.00043 0.00011 -0.31797 D13 1.75378 0.00000 -0.00019 0.00045 0.00026 1.75404 D14 -2.40046 -0.00001 -0.00022 0.00043 0.00020 -2.40026 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.439029D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3897 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4283 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.4277 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.1039 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.57 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4656 -DE/DX = 0.0 ! ! A3 A(3,1,6) 116.9117 -DE/DX = 0.0 ! ! A4 A(1,2,4) 132.5658 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.4701 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.9117 -DE/DX = 0.0 ! ! A7 A(2,5,7) 104.0488 -DE/DX = 0.0 ! ! A8 A(1,6,7) 104.0539 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4159 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.4296 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.7664 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.4324 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.7912 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9343 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0256 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -177.1904 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 177.2303 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0143 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 11.3901 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -170.9182 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) -11.4071 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 170.892 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) 18.2336 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -100.4768 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 137.5614 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) -18.2245 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 100.4841 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -137.5364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961057 -0.545709 0.198390 2 6 0 0.995192 0.770008 0.006109 3 1 0 1.722789 -1.266089 0.450928 4 1 0 1.794490 1.492774 0.047402 5 8 0 -0.281588 1.257946 -0.242872 6 8 0 -0.340972 -1.019053 0.089519 7 6 0 -1.066328 0.083566 -0.454822 8 1 0 -1.210903 -0.070891 -1.538299 9 1 0 -2.027162 0.183542 0.057146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330132 0.000000 3 H 1.078405 2.207476 0.000000 4 H 2.207447 1.078412 2.789139 0.000000 5 O 2.234289 1.389332 3.296913 2.109384 0.000000 6 O 1.389671 2.234509 2.109680 3.297157 2.301898 7 C 2.221028 2.221155 3.228177 3.228371 1.428254 8 H 2.821161 2.821199 3.740598 3.740572 2.075467 9 H 3.079157 3.079151 4.039632 4.039704 2.071565 6 7 8 9 6 O 0.000000 7 C 1.427662 0.000000 8 H 2.074990 1.103938 0.000000 9 H 2.071358 1.093301 1.810099 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980244 0.666729 0.031528 2 6 0 0.982549 -0.663401 0.031638 3 1 0 1.772133 1.397636 0.072077 4 1 0 1.777007 -1.391499 0.072665 5 8 0 -0.311681 -1.151531 -0.098514 6 8 0 -0.316058 1.150362 -0.098417 7 6 0 -1.136862 -0.001790 0.094048 8 1 0 -1.533036 -0.002523 1.124449 9 1 0 -1.949784 -0.003486 -0.637022 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9523067 8.5599895 4.5432737 ********************************************************************** 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 -19.17675 -10.29281 -10.23520 -10.23430 Alpha occ. eigenvalues -- -1.10931 -1.01363 -0.76947 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50520 -0.45206 -0.44139 -0.38873 Alpha occ. eigenvalues -- -0.36717 -0.35245 -0.33765 -0.19597 Alpha virt. eigenvalues -- 0.03791 0.11565 0.11925 0.13055 0.14111 Alpha virt. eigenvalues -- 0.16651 0.16682 0.19471 0.32415 0.39144 Alpha virt. eigenvalues -- 0.48283 0.51817 0.53325 0.54518 0.58041 Alpha virt. eigenvalues -- 0.60428 0.62294 0.66868 0.72945 0.80971 Alpha virt. eigenvalues -- 0.82784 0.83270 0.86842 0.89893 0.96003 Alpha virt. eigenvalues -- 1.00704 1.03439 1.05742 1.05957 1.15380 Alpha virt. eigenvalues -- 1.21343 1.28689 1.39385 1.44128 1.45462 Alpha virt. eigenvalues -- 1.51820 1.57123 1.68528 1.71654 1.86097 Alpha virt. eigenvalues -- 1.91129 1.93720 1.97948 1.99325 2.06433 Alpha virt. eigenvalues -- 2.14228 2.18720 2.24278 2.26756 2.37800 Alpha virt. eigenvalues -- 2.42040 2.52244 2.55140 2.68964 2.71561 Alpha virt. eigenvalues -- 2.72852 2.86871 2.90437 3.10260 3.91124 Alpha virt. eigenvalues -- 4.02920 4.14596 4.29397 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17675 -10.29281 -10.23520 -10.23430 1 1 C 1S 0.00000 -0.00001 -0.00010 0.69526 0.70863 2 2S 0.00027 0.00008 -0.00034 0.03394 0.03528 3 2PX -0.00036 0.00001 -0.00006 -0.00077 -0.00078 4 2PY 0.00014 0.00006 0.00015 0.00042 -0.00010 5 2PZ -0.00004 -0.00001 0.00000 -0.00003 -0.00006 6 3S -0.00210 0.00011 0.00056 -0.00458 -0.01151 7 3PX 0.00155 -0.00062 -0.00114 0.00019 -0.00015 8 3PY -0.00042 -0.00032 -0.00081 -0.00014 0.00280 9 3PZ 0.00018 -0.00002 0.00001 -0.00005 0.00001 10 4XX 0.00012 -0.00003 0.00018 -0.00646 -0.00623 11 4YY 0.00010 -0.00010 -0.00001 -0.00653 -0.00634 12 4ZZ 0.00002 -0.00003 -0.00012 -0.00690 -0.00686 13 4XY -0.00009 -0.00006 0.00002 -0.00002 0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 0.00006 15 4YZ -0.00002 -0.00001 -0.00001 0.00001 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00010 0.70830 -0.69560 17 2S 0.00000 0.00028 -0.00034 0.03459 -0.03465 18 2PX 0.00012 -0.00034 -0.00006 -0.00078 0.00076 19 2PY -0.00002 -0.00015 -0.00015 -0.00042 -0.00010 20 2PZ 0.00001 -0.00005 0.00000 -0.00003 0.00006 21 3S 0.00071 -0.00199 0.00055 -0.00479 0.01142 22 3PX -0.00104 0.00131 -0.00114 0.00018 0.00014 23 3PY 0.00018 0.00050 0.00080 0.00009 0.00280 24 3PZ -0.00007 0.00016 0.00001 -0.00005 -0.00001 25 4XX -0.00007 0.00011 0.00018 -0.00657 0.00611 26 4YY -0.00013 0.00006 -0.00001 -0.00665 0.00622 27 4ZZ -0.00004 0.00001 -0.00012 -0.00702 0.00673 28 4XY 0.00003 0.00011 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00001 -0.00001 0.00005 -0.00006 30 4YZ 0.00000 0.00002 0.00001 -0.00001 -0.00001 31 3 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 32 2S -0.00015 0.00025 0.00066 0.00113 0.00121 33 4 H 1S 0.00008 0.00009 0.00008 -0.00044 0.00031 34 2S 0.00029 -0.00007 0.00066 0.00116 -0.00119 35 5 O 1S -0.14314 0.98235 -0.00007 0.00004 0.00005 36 2S -0.00364 0.02554 0.00000 0.00043 -0.00010 37 2PX -0.00006 0.00029 0.00010 -0.00003 0.00003 38 2PY -0.00015 0.00088 0.00001 0.00007 0.00003 39 2PZ -0.00001 0.00017 -0.00001 0.00004 0.00001 40 3S -0.00219 0.01272 0.00124 -0.00177 -0.00049 41 3PX -0.00014 0.00024 -0.00058 -0.00031 0.00073 42 3PY 0.00000 0.00040 -0.00046 -0.00099 0.00018 43 3PZ -0.00007 0.00007 0.00001 -0.00034 0.00005 44 4XX 0.00119 -0.00810 -0.00023 -0.00020 0.00051 45 4YY 0.00116 -0.00814 -0.00054 0.00014 0.00013 46 4ZZ 0.00122 -0.00803 0.00010 0.00041 -0.00019 47 4XY -0.00001 0.00001 0.00024 -0.00011 0.00028 48 4XZ 0.00002 0.00001 0.00002 -0.00005 0.00009 49 4YZ 0.00000 -0.00002 -0.00011 -0.00010 0.00004 50 6 O 1S 0.98235 0.14316 -0.00007 0.00004 -0.00005 51 2S 0.02552 0.00380 0.00000 0.00043 0.00011 52 2PX 0.00029 0.00003 0.00010 -0.00003 -0.00003 53 2PY -0.00088 -0.00011 0.00000 -0.00007 0.00003 54 2PZ 0.00017 0.00003 -0.00001 0.00004 -0.00001 55 3S 0.01282 0.00153 0.00124 -0.00178 0.00046 56 3PX 0.00027 -0.00007 -0.00058 -0.00030 -0.00074 57 3PY -0.00039 -0.00011 0.00046 0.00099 0.00020 58 3PZ 0.00009 -0.00005 0.00001 -0.00034 -0.00005 59 4XX -0.00810 -0.00117 -0.00023 -0.00019 -0.00052 60 4YY -0.00813 -0.00121 -0.00054 0.00014 -0.00013 61 4ZZ -0.00805 -0.00113 0.00010 0.00040 0.00020 62 4XY -0.00001 0.00001 -0.00024 0.00011 0.00028 63 4XZ 0.00000 0.00002 0.00002 -0.00005 -0.00009 64 4YZ 0.00002 0.00000 0.00011 0.00010 0.00004 65 7 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 66 2S 0.00022 0.00029 0.04864 -0.00046 0.00000 67 2PX 0.00016 0.00021 0.00103 0.00016 0.00000 68 2PY 0.00034 -0.00025 0.00000 0.00000 -0.00001 69 2PZ -0.00006 -0.00008 -0.00016 -0.00008 0.00000 70 3S -0.00168 -0.00225 -0.01356 0.00268 0.00002 71 3PX -0.00045 -0.00061 -0.00059 0.00191 0.00002 72 3PY -0.00096 0.00071 0.00000 0.00001 -0.00029 73 3PZ 0.00021 0.00028 -0.00044 0.00031 0.00000 74 4XX 0.00010 0.00014 -0.00871 0.00026 0.00000 75 4YY 0.00022 0.00030 -0.00873 0.00005 0.00000 76 4ZZ 0.00002 0.00003 -0.00882 -0.00011 0.00000 77 4XY 0.00015 -0.00011 0.00000 0.00000 0.00007 78 4XZ -0.00003 -0.00004 0.00000 -0.00008 0.00000 79 4YZ -0.00005 0.00004 0.00000 0.00000 0.00003 80 8 H 1S 0.00008 0.00011 -0.00007 -0.00024 0.00000 81 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 82 9 H 1S 0.00010 0.00014 -0.00019 -0.00001 0.00000 83 2S 0.00008 0.00011 0.00235 0.00036 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01363 -0.76947 -0.65007 -0.61311 1 1 C 1S -0.05889 0.04442 -0.13170 -0.06782 0.09892 2 2S 0.10881 -0.08507 0.26506 0.13717 -0.20536 3 2PX -0.07560 0.07491 0.00354 0.11532 -0.00251 4 2PY -0.00984 -0.04778 -0.08110 -0.16409 -0.14874 5 2PZ -0.00607 0.00653 -0.00351 0.01961 0.00554 6 3S 0.03817 0.01291 0.17516 0.10886 -0.17887 7 3PX 0.00534 -0.03684 0.01211 0.03224 -0.02008 8 3PY 0.00229 -0.02740 -0.00849 -0.02785 -0.03958 9 3PZ 0.00109 -0.00275 0.00093 0.00669 -0.00049 10 4XX 0.01171 -0.01445 -0.00542 -0.01372 -0.00550 11 4YY -0.00128 0.00835 0.00771 0.00671 0.00349 12 4ZZ -0.00926 0.00679 -0.01407 -0.00433 0.01075 13 4XY -0.00250 0.00740 0.00276 0.01211 -0.00201 14 4XZ 0.00172 -0.00202 0.00112 -0.00267 -0.00225 15 4YZ -0.00059 0.00085 -0.00018 0.00064 0.00082 16 2 C 1S -0.05891 -0.04456 -0.13162 -0.06781 -0.09899 17 2S 0.10884 0.08533 0.26492 0.13713 0.20550 18 2PX -0.07565 -0.07489 0.00335 0.11477 0.00322 19 2PY 0.00956 -0.04805 0.08121 0.16453 -0.14879 20 2PZ -0.00609 -0.00656 -0.00351 0.01962 -0.00548 21 3S 0.03815 -0.01281 0.17512 0.10881 0.17897 22 3PX 0.00536 0.03695 0.01206 0.03216 0.02028 23 3PY -0.00230 -0.02729 0.00859 0.02796 -0.03952 24 3PZ 0.00109 0.00276 0.00093 0.00670 0.00051 25 4XX 0.01169 0.01442 -0.00542 -0.01365 0.00549 26 4YY -0.00127 -0.00831 0.00770 0.00664 -0.00350 27 4ZZ -0.00926 -0.00681 -0.01406 -0.00432 -0.01076 28 4XY 0.00255 0.00751 -0.00282 -0.01219 -0.00197 29 4XZ 0.00172 0.00202 0.00112 -0.00267 0.00225 30 4YZ 0.00059 0.00085 0.00018 -0.00065 0.00082 31 3 H 1S 0.01197 -0.01357 0.07133 0.04541 -0.12896 32 2S -0.00527 0.01472 0.01202 0.01171 -0.05315 33 4 H 1S 0.01198 0.01360 0.07129 0.04540 0.12909 34 2S -0.00529 -0.01473 0.01203 0.01170 0.05321 35 5 O 1S -0.13019 -0.15220 0.02062 0.07080 0.02783 36 2S 0.28284 0.33486 -0.04968 -0.16676 -0.06560 37 2PX 0.02417 0.03383 0.15628 -0.11064 0.25316 38 2PY 0.08771 0.06205 -0.03149 0.08951 -0.05671 39 2PZ 0.01466 0.01595 -0.00376 0.01790 -0.00515 40 3S 0.28203 0.35693 -0.05052 -0.21261 -0.08228 41 3PX 0.00827 0.02412 0.07407 -0.04212 0.12094 42 3PY 0.05240 0.03828 -0.01250 0.05050 -0.02352 43 3PZ 0.00755 0.00903 -0.00104 0.00868 -0.00152 44 4XX 0.00331 0.00484 0.00579 -0.00030 0.00920 45 4YY 0.00783 -0.00002 -0.00569 0.01010 -0.00420 46 4ZZ -0.00902 -0.00860 -0.00149 -0.00074 -0.00039 47 4XY -0.00046 0.00174 0.01560 -0.00325 0.01036 48 4XZ 0.00036 0.00078 0.00265 -0.00075 0.00301 49 4YZ 0.00308 0.00235 -0.00086 0.00284 -0.00083 50 6 O 1S -0.13028 0.15212 0.02050 0.07084 -0.02778 51 2S 0.28306 -0.33469 -0.04944 -0.16686 0.06551 52 2PX 0.02438 -0.03383 0.15632 -0.11031 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3PZ 0.00606 0.00000 -0.00130 0.01583 0.00001 74 4XX 0.00704 0.00008 0.00798 -0.00234 -0.00007 75 4YY 0.00720 -0.00008 -0.00380 -0.01343 0.00007 76 4ZZ -0.00951 0.00001 0.00174 0.00543 -0.00001 77 4XY 0.00002 -0.02446 0.00002 0.00001 0.01822 78 4XZ -0.00282 -0.00001 -0.00049 0.00380 0.00001 79 4YZ -0.00001 0.00517 0.00000 0.00001 -0.00692 80 8 H 1S 0.02496 -0.00002 -0.06696 0.11631 0.00000 81 2S -0.00167 0.00000 -0.01241 0.03106 -0.00001 82 9 H 1S 0.02422 -0.00001 -0.07771 0.11919 -0.00003 83 2S 0.00245 0.00001 -0.01671 0.03988 -0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50520 -0.45206 -0.44139 -0.38873 1 1 C 1S -0.01233 0.00419 0.04030 0.00778 -0.01414 2 2S 0.02491 -0.00821 -0.08124 -0.02137 0.03039 3 2PX 0.16293 -0.04969 -0.24130 0.21559 0.00911 4 2PY 0.22286 0.05610 -0.07608 -0.01829 -0.31484 5 2PZ 0.00261 0.09562 -0.03000 0.06312 0.02063 6 3S 0.05688 -0.00467 -0.12744 -0.02080 0.05025 7 3PX 0.04463 -0.01748 -0.06869 0.07641 0.01213 8 3PY 0.06626 0.01504 -0.00355 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0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08914 0.00000 74 4XX -0.00040 0.00000 0.00000 0.00000 -0.00019 75 4YY -0.00720 0.00000 0.00000 0.00000 -0.00808 76 4ZZ 0.00030 0.00000 0.00000 0.00000 0.00370 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03187 0.01040 0.00000 0.08883 0.04370 81 2S 0.01295 0.00496 0.00000 0.05668 0.02820 82 9 H 1S 0.03449 0.05332 0.00000 0.04933 0.03979 83 2S 0.01861 0.02813 0.00000 0.03103 0.02221 71 72 73 74 75 71 3PX 0.05582 72 3PY 0.00000 0.02630 73 3PZ 0.00000 0.00000 0.06716 74 4XX 0.00000 0.00000 0.00000 0.00181 75 4YY 0.00000 0.00000 0.00000 -0.00029 0.00351 76 4ZZ 0.00000 0.00000 0.00000 -0.00007 -0.00062 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00514 0.00000 0.03715 -0.00097 -0.00150 81 2S 0.00234 0.00000 0.02414 -0.00240 -0.00365 82 9 H 1S 0.03053 0.00000 0.01891 0.00195 -0.00135 83 2S 0.02519 0.00000 0.01466 0.00267 -0.00206 76 77 78 79 80 76 4ZZ 0.00233 77 4XY 0.00000 0.00343 78 4XZ 0.00000 0.00000 0.00286 79 4YZ 0.00000 0.00000 0.00000 0.00164 80 8 H 1S 0.00655 0.00000 0.00263 0.00000 0.22358 81 2S 0.00691 0.00000 0.00088 0.00000 0.12288 82 9 H 1S 0.00045 0.00000 0.00545 0.00000 -0.00069 83 2S -0.00080 0.00000 0.00134 0.00000 -0.01113 81 82 83 81 2S 0.20442 82 9 H 1S -0.01206 0.22295 83 2S -0.04309 0.11006 0.15016 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70770 3 2PX 0.62514 4 2PY 0.77101 5 2PZ 0.64306 6 3S 0.44925 7 3PX 0.11657 8 3PY 0.16244 9 3PZ 0.43850 10 4XX 0.01373 11 4YY 0.00879 12 4ZZ -0.02627 13 4XY 0.02043 14 4XZ 0.00898 15 4YZ 0.00896 16 2 C 1S 1.99166 17 2S 0.70771 18 2PX 0.62585 19 2PY 0.77057 20 2PZ 0.64289 21 3S 0.44911 22 3PX 0.11681 23 3PY 0.16213 24 3PZ 0.43833 25 4XX 0.01378 26 4YY 0.00870 27 4ZZ -0.02627 28 4XY 0.02048 29 4XZ 0.00895 30 4YZ 0.00900 31 3 H 1S 0.52713 32 2S 0.30801 33 4 H 1S 0.52713 34 2S 0.30799 35 5 O 1S 1.99238 36 2S 0.90237 37 2PX 0.81744 38 2PY 0.96254 39 2PZ 1.13049 40 3S 1.00052 41 3PX 0.40371 42 3PY 0.56029 43 3PZ 0.68728 44 4XX 0.01030 45 4YY -0.00011 46 4ZZ -0.01418 47 4XY 0.01077 48 4XZ 0.00485 49 4YZ 0.00407 50 6 O 1S 1.99238 51 2S 0.90235 52 2PX 0.81778 53 2PY 0.96220 54 2PZ 1.13060 55 3S 1.00043 56 3PX 0.40415 57 3PY 0.55974 58 3PZ 0.68729 59 4XX 0.01030 60 4YY -0.00006 61 4ZZ -0.01417 62 4XY 0.01073 63 4XZ 0.00485 64 4YZ 0.00407 65 7 C 1S 1.99194 66 2S 0.71050 67 2PX 0.67262 68 2PY 0.53055 69 2PZ 0.77997 70 3S 0.45822 71 3PX 0.18295 72 3PY 0.09874 73 3PZ 0.29797 74 4XX 0.00609 75 4YY 0.00370 76 4ZZ 0.00872 77 4XY 0.02468 78 4XZ 0.02005 79 4YZ 0.01139 80 8 H 1S 0.53982 81 2S 0.32561 82 9 H 1S 0.53977 83 2S 0.30143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824864 0.629308 0.372539 -0.041801 -0.046137 0.249779 2 C 0.629308 4.824463 -0.041785 0.372559 0.249830 -0.046072 3 H 0.372539 -0.041785 0.529466 0.000924 0.002675 -0.034812 4 H -0.041801 0.372559 0.000924 0.529470 -0.034827 0.002672 5 O -0.046137 0.249830 0.002675 -0.034827 8.165942 -0.042692 6 O 0.249779 -0.046072 -0.034812 0.002672 -0.042692 8.165769 7 C -0.060700 -0.060685 0.006378 0.006379 0.264324 0.264472 8 H 0.007501 0.007506 -0.000051 -0.000051 -0.054157 -0.054219 9 H 0.004578 0.004575 -0.000198 -0.000197 -0.032227 -0.032251 7 8 9 1 C -0.060700 0.007501 0.004578 2 C -0.060685 0.007506 0.004575 3 H 0.006378 -0.000051 -0.000198 4 H 0.006379 -0.000051 -0.000197 5 O 0.264324 -0.054157 -0.032227 6 O 0.264472 -0.054219 -0.032251 7 C 4.655135 0.352130 0.370667 8 H 0.352130 0.673745 -0.066969 9 H 0.370667 -0.066969 0.593220 Mulliken charges: 1 1 C 0.060069 2 C 0.060302 3 H 0.164863 4 H 0.164873 5 O -0.472731 6 O -0.472644 7 C 0.201901 8 H 0.134565 9 H 0.158802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224932 2 C 0.225175 5 O -0.472731 6 O -0.472644 7 C 0.495268 Electronic spatial extent (au): = 296.4267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5952 Y= 0.0011 Z= 0.3888 Tot= 0.7110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8543 ZZ= -29.5577 XY= 0.0127 XZ= 0.1012 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0342 ZZ= -1.7375 XY= 0.0127 XZ= 0.1012 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1045 YYY= 0.0329 ZZZ= -0.8363 XYY= 6.3080 XXY= -0.0264 XXZ= -0.3985 XZZ= -3.2704 YZZ= -0.0063 YYZ= 0.3656 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6343 YYYY= -155.0384 ZZZZ= -35.1828 XXXY= -0.0317 XXXZ= 3.0536 YYYX= 0.0348 YYYZ= -0.0015 ZZZX= -0.1106 ZZZY= 0.0000 XXYY= -46.7582 XXZZ= -36.6558 YYZZ= -32.2979 XXYZ= 0.0030 YYXZ= 0.0886 ZZXY= -0.0052 N-N= 1.776629896754D+02 E-N=-9.803316356051D+02 KE= 2.647882275589D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176762 29.026978 2 O -19.176750 29.027059 3 O -10.292810 15.888543 4 O -10.235198 15.873860 5 O -10.234297 15.887498 6 O -1.109309 2.289616 7 O -1.013633 2.786192 8 O -0.769472 1.767337 9 O -0.650068 1.926407 10 O -0.613108 1.765024 11 O -0.539375 1.341686 12 O -0.505199 1.277460 13 O -0.452062 1.631244 14 O -0.441387 1.749749 15 O -0.388734 2.034655 16 O -0.367173 2.411803 17 O -0.352448 1.370785 18 O -0.337651 2.362408 19 O -0.195967 1.975810 20 V 0.037909 1.654232 21 V 0.115655 1.810707 22 V 0.119247 1.064279 23 V 0.130549 1.304033 24 V 0.141105 1.848909 25 V 0.166513 1.456442 26 V 0.166823 1.210227 27 V 0.194712 2.514791 28 V 0.324146 1.771113 29 V 0.391442 2.409508 30 V 0.482832 1.804315 31 V 0.518167 2.100227 32 V 0.533250 2.399685 33 V 0.545179 2.660724 34 V 0.580412 1.856020 35 V 0.604282 2.567558 36 V 0.622942 2.168009 37 V 0.668682 2.012198 38 V 0.729445 2.130287 39 V 0.809706 2.683390 40 V 0.827844 2.796697 41 V 0.832699 2.634751 42 V 0.868418 2.432532 43 V 0.898929 2.692038 44 V 0.960026 3.300981 45 V 1.007044 2.497498 46 V 1.034394 2.498975 47 V 1.057419 3.078916 48 V 1.059570 2.787686 49 V 1.153800 2.738898 50 V 1.213431 2.661579 51 V 1.286888 3.091411 52 V 1.393845 2.491824 53 V 1.441284 2.704922 54 V 1.454620 2.736975 55 V 1.518200 2.852220 56 V 1.571227 2.712023 57 V 1.685276 2.815528 58 V 1.716539 2.747443 59 V 1.860970 3.318448 60 V 1.911289 3.617980 61 V 1.937203 3.621313 62 V 1.979484 3.840800 63 V 1.993252 3.554983 64 V 2.064327 3.604584 65 V 2.142282 3.557118 66 V 2.187198 3.889635 67 V 2.242781 3.531612 68 V 2.267558 3.591467 69 V 2.377997 3.637169 70 V 2.420401 3.728276 71 V 2.522443 3.775686 72 V 2.551403 4.350420 73 V 2.689638 4.423529 74 V 2.715614 4.283545 75 V 2.728519 4.876619 76 V 2.868714 4.609146 77 V 2.904372 4.699641 78 V 3.102604 4.777046 79 V 3.911241 10.626540 80 V 4.029198 11.035109 81 V 4.145956 10.298457 82 V 4.293968 10.139730 83 V 4.337268 10.004291 Total kinetic energy from orbitals= 2.647882275589D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C3H4O2|EM2815|07-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,0.9610566558,-0. 5457093814,0.1983896367|C,0.9951922416,0.770008266,0.0061087306|H,1.72 27892117,-1.2660885546,0.4509279131|H,1.7944896907,1.4927743481,0.0474 015554|O,-0.2815881502,1.2579455919,-0.242871906|O,-0.3409715066,-1.01 90533145,0.0895186843|C,-1.0663283801,0.0835656336,-0.4548224524|H,-1. 2109031355,-0.0708910627,-1.5382986184|H,-2.0271620173,0.1835423236,0. 0571458366||Version=EM64W-G09RevD.01|State=1-A|HF=-267.110479|RMSD=5.3 02e-009|RMSF=6.712e-005|Dipole=0.2633324,-0.0202945,-0.0920952|Quadrup ole=3.3143259,-2.2350513,-1.0792745,0.0084143,1.0411355,0.1443997|PG=C 01 [X(C3H4O2)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:48:18 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9610566558,-0.5457093814,0.1983896367 C,0,0.9951922416,0.770008266,0.0061087306 H,0,1.7227892117,-1.2660885546,0.4509279131 H,0,1.7944896907,1.4927743481,0.0474015554 O,0,-0.2815881502,1.2579455919,-0.242871906 O,0,-0.3409715066,-1.0190533145,0.0895186843 C,0,-1.0663283801,0.0835656336,-0.4548224524 H,0,-1.2109031355,-0.0708910627,-1.5382986184 H,0,-2.0271620173,0.1835423236,0.0571458366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3897 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4283 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4277 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1039 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.57 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.4656 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 116.9117 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 132.5658 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 110.4701 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.9117 calculate D2E/DX2 analytically ! ! A7 A(2,5,7) 104.0488 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 104.0539 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.4159 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.4296 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.7664 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.4324 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.7912 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.9343 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0256 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -177.1904 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 177.2303 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0143 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 11.3901 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) -170.9182 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,7) -11.4071 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 170.892 calculate D2E/DX2 analytically ! ! D9 D(2,5,7,6) 18.2336 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -100.4768 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 137.5614 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) -18.2245 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 100.4841 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -137.5364 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961057 -0.545709 0.198390 2 6 0 0.995192 0.770008 0.006109 3 1 0 1.722789 -1.266089 0.450928 4 1 0 1.794490 1.492774 0.047402 5 8 0 -0.281588 1.257946 -0.242872 6 8 0 -0.340972 -1.019053 0.089519 7 6 0 -1.066328 0.083566 -0.454822 8 1 0 -1.210903 -0.070891 -1.538299 9 1 0 -2.027162 0.183542 0.057146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330132 0.000000 3 H 1.078405 2.207476 0.000000 4 H 2.207447 1.078412 2.789139 0.000000 5 O 2.234289 1.389332 3.296913 2.109384 0.000000 6 O 1.389671 2.234509 2.109680 3.297157 2.301898 7 C 2.221028 2.221155 3.228177 3.228371 1.428254 8 H 2.821161 2.821199 3.740598 3.740572 2.075467 9 H 3.079157 3.079151 4.039632 4.039704 2.071565 6 7 8 9 6 O 0.000000 7 C 1.427662 0.000000 8 H 2.074990 1.103938 0.000000 9 H 2.071358 1.093301 1.810099 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980244 0.666729 0.031528 2 6 0 0.982549 -0.663401 0.031638 3 1 0 1.772133 1.397636 0.072077 4 1 0 1.777007 -1.391499 0.072665 5 8 0 -0.311681 -1.151531 -0.098514 6 8 0 -0.316058 1.150362 -0.098417 7 6 0 -1.136862 -0.001790 0.094048 8 1 0 -1.533036 -0.002523 1.124449 9 1 0 -1.949784 -0.003486 -0.637022 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9523067 8.5599895 4.5432737 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.852392422362 1.259934326853 0.059578593620 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.852392422362 1.259934326853 0.059578593620 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.852392422362 1.259934326853 0.059578593620 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.852392422362 1.259934326853 0.059578593620 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.856749178758 -1.253646361474 0.059786398526 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 1.856749178758 -1.253646361474 0.059786398526 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 1.856749178758 -1.253646361474 0.059786398526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.856749178758 -1.253646361474 0.059786398526 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.348845565970 2.641149527724 0.136206207804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.348845565970 2.641149527724 0.136206207804 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.358055938631 -2.629552056630 0.137317741365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.358055938631 -2.629552056630 0.137317741365 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.588991457208 -2.176078824385 -0.186164311637 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 -0.588991457208 -2.176078824385 -0.186164311637 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 -0.588991457208 -2.176078824385 -0.186164311637 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.588991457208 -2.176078824385 -0.186164311637 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.597262207301 2.173869911513 -0.185981488629 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 -0.597262207301 2.173869911513 -0.185981488629 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 -0.597262207301 2.173869911513 -0.185981488629 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.597262207301 2.173869911513 -0.185981488629 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.148357770954 -0.003383021677 0.177724929521 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -2.148357770954 -0.003383021677 0.177724929521 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -2.148357770954 -0.003383021677 0.177724929521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.148357770954 -0.003383021677 0.177724929521 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.897017436644 -0.004768641310 2.124899735338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -2.897017436644 -0.004768641310 2.124899735338 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.684557732880 -0.006587189017 -1.203796812378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.684557732880 -0.006587189017 -1.203796812378 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6629896754 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum B3LYP Broken.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) = -267.110478994 A.U. after 1 cycles NFock= 1 Conv=0.24D-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= 5.20D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.30D-10 3.86D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.57D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.65D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17675 -10.29281 -10.23520 -10.23430 Alpha occ. eigenvalues -- -1.10931 -1.01363 -0.76947 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50520 -0.45206 -0.44139 -0.38873 Alpha occ. eigenvalues -- -0.36717 -0.35245 -0.33765 -0.19597 Alpha virt. eigenvalues -- 0.03791 0.11565 0.11925 0.13055 0.14111 Alpha virt. eigenvalues -- 0.16651 0.16682 0.19471 0.32415 0.39144 Alpha virt. eigenvalues -- 0.48283 0.51817 0.53325 0.54518 0.58041 Alpha virt. eigenvalues -- 0.60428 0.62294 0.66868 0.72945 0.80971 Alpha virt. eigenvalues -- 0.82784 0.83270 0.86842 0.89893 0.96003 Alpha virt. eigenvalues -- 1.00704 1.03439 1.05742 1.05957 1.15380 Alpha virt. eigenvalues -- 1.21343 1.28689 1.39385 1.44128 1.45462 Alpha virt. eigenvalues -- 1.51820 1.57123 1.68528 1.71654 1.86097 Alpha virt. eigenvalues -- 1.91129 1.93720 1.97948 1.99325 2.06433 Alpha virt. eigenvalues -- 2.14228 2.18720 2.24278 2.26756 2.37800 Alpha virt. eigenvalues -- 2.42040 2.52244 2.55140 2.68964 2.71561 Alpha virt. eigenvalues -- 2.72852 2.86871 2.90437 3.10260 3.91124 Alpha virt. eigenvalues -- 4.02920 4.14596 4.29397 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17675 -10.29281 -10.23520 -10.23430 1 1 C 1S 0.00000 -0.00001 -0.00010 0.69525 0.70865 2 2S 0.00027 0.00008 -0.00034 0.03394 0.03528 3 2PX -0.00036 0.00001 -0.00006 -0.00077 -0.00078 4 2PY 0.00014 0.00006 0.00015 0.00042 -0.00010 5 2PZ -0.00004 -0.00001 0.00000 -0.00003 -0.00006 6 3S -0.00210 0.00011 0.00056 -0.00458 -0.01151 7 3PX 0.00155 -0.00063 -0.00114 0.00019 -0.00015 8 3PY -0.00042 -0.00031 -0.00081 -0.00014 0.00280 9 3PZ 0.00018 -0.00002 0.00001 -0.00005 0.00001 10 4XX 0.00012 -0.00003 0.00018 -0.00646 -0.00623 11 4YY 0.00010 -0.00010 -0.00001 -0.00653 -0.00634 12 4ZZ 0.00002 -0.00003 -0.00012 -0.00690 -0.00686 13 4XY -0.00009 -0.00006 0.00002 -0.00002 0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 0.00006 15 4YZ -0.00002 -0.00001 -0.00001 0.00001 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00010 0.70832 -0.69558 17 2S 0.00000 0.00028 -0.00034 0.03459 -0.03465 18 2PX 0.00012 -0.00034 -0.00006 -0.00078 0.00076 19 2PY -0.00002 -0.00015 -0.00015 -0.00042 -0.00010 20 2PZ 0.00001 -0.00005 0.00000 -0.00003 0.00006 21 3S 0.00070 -0.00199 0.00055 -0.00479 0.01142 22 3PX -0.00104 0.00131 -0.00114 0.00018 0.00014 23 3PY 0.00018 0.00050 0.00080 0.00009 0.00280 24 3PZ -0.00007 0.00016 0.00001 -0.00005 -0.00001 25 4XX -0.00007 0.00011 0.00018 -0.00657 0.00611 26 4YY -0.00013 0.00006 -0.00001 -0.00665 0.00622 27 4ZZ -0.00004 0.00001 -0.00012 -0.00702 0.00673 28 4XY 0.00003 0.00011 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00001 -0.00001 0.00005 -0.00006 30 4YZ 0.00000 0.00002 0.00001 -0.00001 -0.00001 31 3 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 32 2S -0.00015 0.00025 0.00066 0.00113 0.00121 33 4 H 1S 0.00008 0.00009 0.00008 -0.00044 0.00031 34 2S 0.00029 -0.00007 0.00066 0.00116 -0.00119 35 5 O 1S -0.14191 0.98253 -0.00007 0.00004 0.00005 36 2S -0.00361 0.02554 0.00000 0.00043 -0.00010 37 2PX -0.00006 0.00029 0.00010 -0.00003 0.00003 38 2PY -0.00015 0.00088 0.00001 0.00007 0.00003 39 2PZ -0.00001 0.00017 -0.00001 0.00004 0.00001 40 3S -0.00218 0.01272 0.00124 -0.00177 -0.00049 41 3PX -0.00014 0.00024 -0.00058 -0.00031 0.00073 42 3PY 0.00000 0.00040 -0.00046 -0.00099 0.00018 43 3PZ -0.00007 0.00007 0.00001 -0.00034 0.00005 44 4XX 0.00118 -0.00810 -0.00023 -0.00020 0.00051 45 4YY 0.00115 -0.00814 -0.00054 0.00014 0.00013 46 4ZZ 0.00121 -0.00803 0.00010 0.00041 -0.00019 47 4XY -0.00001 0.00001 0.00024 -0.00011 0.00028 48 4XZ 0.00002 0.00001 0.00002 -0.00005 0.00009 49 4YZ 0.00000 -0.00002 -0.00011 -0.00010 0.00004 50 6 O 1S 0.98253 0.14193 -0.00007 0.00004 -0.00005 51 2S 0.02552 0.00377 0.00000 0.00043 0.00011 52 2PX 0.00029 0.00003 0.00010 -0.00003 -0.00003 53 2PY -0.00088 -0.00011 0.00000 -0.00007 0.00003 54 2PZ 0.00017 0.00003 -0.00001 0.00004 -0.00001 55 3S 0.01282 0.00151 0.00124 -0.00178 0.00046 56 3PX 0.00027 -0.00007 -0.00058 -0.00030 -0.00074 57 3PY -0.00039 -0.00011 0.00046 0.00099 0.00020 58 3PZ 0.00009 -0.00005 0.00001 -0.00034 -0.00005 59 4XX -0.00810 -0.00116 -0.00023 -0.00019 -0.00052 60 4YY -0.00814 -0.00120 -0.00054 0.00014 -0.00013 61 4ZZ -0.00805 -0.00112 0.00010 0.00040 0.00020 62 4XY -0.00001 0.00001 -0.00024 0.00011 0.00028 63 4XZ 0.00000 0.00002 0.00002 -0.00005 -0.00009 64 4YZ 0.00002 0.00000 0.00011 0.00010 0.00004 65 7 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 66 2S 0.00022 0.00029 0.04864 -0.00046 0.00000 67 2PX 0.00016 0.00021 0.00103 0.00016 0.00000 68 2PY 0.00034 -0.00025 0.00000 0.00000 -0.00001 69 2PZ -0.00006 -0.00008 -0.00016 -0.00008 0.00000 70 3S -0.00168 -0.00225 -0.01356 0.00268 0.00002 71 3PX -0.00045 -0.00061 -0.00059 0.00191 0.00002 72 3PY -0.00096 0.00071 0.00000 0.00001 -0.00029 73 3PZ 0.00021 0.00028 -0.00044 0.00031 0.00000 74 4XX 0.00010 0.00014 -0.00871 0.00026 0.00000 75 4YY 0.00023 0.00030 -0.00873 0.00005 0.00000 76 4ZZ 0.00002 0.00003 -0.00882 -0.00011 0.00000 77 4XY 0.00015 -0.00011 0.00000 0.00000 0.00007 78 4XZ -0.00003 -0.00004 0.00000 -0.00008 0.00000 79 4YZ -0.00005 0.00004 0.00000 0.00000 0.00003 80 8 H 1S 0.00008 0.00011 -0.00007 -0.00024 0.00000 81 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 82 9 H 1S 0.00010 0.00014 -0.00019 -0.00001 0.00000 83 2S 0.00008 0.00011 0.00235 0.00036 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01363 -0.76947 -0.65007 -0.61311 1 1 C 1S -0.05889 0.04442 -0.13170 -0.06782 0.09892 2 2S 0.10881 -0.08507 0.26506 0.13717 -0.20536 3 2PX -0.07560 0.07491 0.00354 0.11532 -0.00251 4 2PY -0.00984 -0.04778 -0.08110 -0.16409 -0.14874 5 2PZ -0.00607 0.00653 -0.00351 0.01961 0.00554 6 3S 0.03817 0.01291 0.17516 0.10886 -0.17887 7 3PX 0.00534 -0.03684 0.01211 0.03224 -0.02008 8 3PY 0.00229 -0.02740 -0.00849 -0.02785 -0.03958 9 3PZ 0.00109 -0.00275 0.00093 0.00669 -0.00049 10 4XX 0.01171 -0.01445 -0.00542 -0.01372 -0.00550 11 4YY -0.00128 0.00835 0.00771 0.00671 0.00349 12 4ZZ -0.00926 0.00679 -0.01407 -0.00433 0.01075 13 4XY -0.00250 0.00740 0.00276 0.01211 -0.00201 14 4XZ 0.00172 -0.00202 0.00112 -0.00267 -0.00225 15 4YZ -0.00059 0.00085 -0.00018 0.00064 0.00082 16 2 C 1S -0.05891 -0.04456 -0.13162 -0.06781 -0.09899 17 2S 0.10884 0.08533 0.26492 0.13713 0.20550 18 2PX -0.07565 -0.07489 0.00335 0.11477 0.00322 19 2PY 0.00956 -0.04805 0.08121 0.16453 -0.14879 20 2PZ -0.00609 -0.00656 -0.00351 0.01962 -0.00548 21 3S 0.03815 -0.01281 0.17512 0.10881 0.17897 22 3PX 0.00536 0.03695 0.01206 0.03216 0.02028 23 3PY -0.00230 -0.02729 0.00859 0.02796 -0.03952 24 3PZ 0.00109 0.00276 0.00093 0.00670 0.00051 25 4XX 0.01169 0.01442 -0.00542 -0.01365 0.00549 26 4YY -0.00127 -0.00831 0.00770 0.00664 -0.00350 27 4ZZ -0.00926 -0.00681 -0.01406 -0.00432 -0.01076 28 4XY 0.00255 0.00751 -0.00282 -0.01219 -0.00197 29 4XZ 0.00172 0.00202 0.00112 -0.00267 0.00225 30 4YZ 0.00059 0.00085 0.00018 -0.00065 0.00082 31 3 H 1S 0.01197 -0.01357 0.07133 0.04541 -0.12896 32 2S -0.00527 0.01472 0.01202 0.01171 -0.05315 33 4 H 1S 0.01198 0.01360 0.07129 0.04540 0.12909 34 2S -0.00529 -0.01473 0.01203 0.01170 0.05321 35 5 O 1S -0.13019 -0.15220 0.02062 0.07080 0.02783 36 2S 0.28284 0.33486 -0.04968 -0.16676 -0.06560 37 2PX 0.02417 0.03383 0.15628 -0.11064 0.25316 38 2PY 0.08771 0.06205 -0.03149 0.08951 -0.05671 39 2PZ 0.01466 0.01595 -0.00376 0.01790 -0.00515 40 3S 0.28203 0.35694 -0.05052 -0.21261 -0.08228 41 3PX 0.00827 0.02412 0.07407 -0.04212 0.12094 42 3PY 0.05240 0.03828 -0.01250 0.05050 -0.02352 43 3PZ 0.00755 0.00903 -0.00104 0.00868 -0.00152 44 4XX 0.00331 0.00484 0.00579 -0.00030 0.00920 45 4YY 0.00783 -0.00002 -0.00569 0.01010 -0.00420 46 4ZZ -0.00902 -0.00860 -0.00149 -0.00074 -0.00039 47 4XY -0.00046 0.00174 0.01560 -0.00325 0.01036 48 4XZ 0.00036 0.00078 0.00265 -0.00075 0.00301 49 4YZ 0.00308 0.00235 -0.00086 0.00284 -0.00083 50 6 O 1S -0.13028 0.15212 0.02050 0.07084 -0.02778 51 2S 0.28306 -0.33469 -0.04944 -0.16686 0.06551 52 2PX 0.02438 -0.03383 0.15632 -0.11031 -0.25297 53 2PY -0.08772 0.06194 0.03211 -0.08991 -0.05754 54 2PZ 0.01466 -0.01594 -0.00378 0.01792 0.00522 55 3S 0.28222 -0.35674 -0.05015 -0.21281 0.08206 56 3PX 0.00845 -0.02420 0.07409 -0.04196 -0.12086 57 3PY -0.05239 0.03817 0.01276 -0.05065 -0.02387 58 3PZ 0.00755 -0.00902 -0.00104 0.00869 0.00155 59 4XX 0.00331 -0.00485 0.00589 -0.00032 -0.00925 60 4YY 0.00784 0.00003 -0.00579 0.01012 0.00425 61 4ZZ -0.00903 0.00859 -0.00150 -0.00074 0.00040 62 4XY 0.00044 0.00171 -0.01555 0.00322 0.01030 63 4XZ 0.00036 -0.00079 0.00265 -0.00074 -0.00300 64 4YZ -0.00308 0.00234 0.00087 -0.00284 -0.00085 65 7 C 1S -0.08253 0.00006 0.11307 -0.12826 0.00000 66 2S 0.15890 -0.00012 -0.23773 0.26939 0.00000 67 2PX 0.08472 0.00017 0.01022 -0.08638 -0.00039 68 2PY 0.00027 -0.12694 -0.00001 -0.00024 0.21804 69 2PZ -0.01571 0.00001 0.01366 0.02191 0.00002 70 3S 0.02885 -0.00005 -0.16659 0.25464 -0.00002 71 3PX -0.01160 0.00002 0.01385 -0.03055 -0.00011 72 3PY -0.00002 -0.00553 0.00003 -0.00008 0.05634 73 3PZ 0.00606 0.00000 -0.00130 0.01583 0.00001 74 4XX 0.00704 0.00008 0.00798 -0.00234 -0.00007 75 4YY 0.00720 -0.00008 -0.00380 -0.01343 0.00007 76 4ZZ -0.00951 0.00001 0.00174 0.00543 -0.00001 77 4XY 0.00002 -0.02446 0.00002 0.00001 0.01822 78 4XZ -0.00282 -0.00001 -0.00049 0.00380 0.00001 79 4YZ -0.00001 0.00517 0.00000 0.00001 -0.00692 80 8 H 1S 0.02496 -0.00002 -0.06696 0.11631 0.00000 81 2S -0.00167 0.00000 -0.01241 0.03106 -0.00001 82 9 H 1S 0.02422 -0.00001 -0.07771 0.11919 -0.00003 83 2S 0.00245 0.00001 -0.01671 0.03988 -0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50520 -0.45206 -0.44139 -0.38873 1 1 C 1S -0.01233 0.00419 0.04030 0.00778 -0.01414 2 2S 0.02491 -0.00821 -0.08124 -0.02137 0.03039 3 2PX 0.16293 -0.04969 -0.24130 0.21559 0.00911 4 2PY 0.22286 0.05610 -0.07608 -0.01829 -0.31484 5 2PZ 0.00261 0.09562 -0.03000 0.06312 0.02063 6 3S 0.05688 -0.00467 -0.12744 -0.02080 0.05025 7 3PX 0.04463 -0.01748 -0.06869 0.07641 0.01213 8 3PY 0.06626 0.01504 -0.00355 -0.00891 -0.07153 9 3PZ -0.00055 0.04520 -0.01255 0.02783 0.01045 10 4XX -0.00070 0.00465 0.00673 -0.00165 -0.02053 11 4YY 0.00330 -0.00116 -0.00518 0.00220 0.00866 12 4ZZ -0.00007 -0.00139 0.00135 0.00252 0.00128 13 4XY -0.00464 -0.00248 -0.02946 0.00812 -0.01081 14 4XZ 0.00072 -0.00902 0.00321 -0.00413 -0.00240 15 4YZ -0.00019 -0.00245 -0.00325 -0.00038 -0.00128 16 2 C 1S -0.01227 0.00419 -0.04029 0.00777 -0.01419 17 2S 0.02478 -0.00822 0.08121 -0.02138 0.03050 18 2PX 0.16370 -0.04949 0.24120 0.21610 0.00784 19 2PY -0.22222 -0.05626 -0.07523 0.01898 0.31489 20 2PZ 0.00268 0.09563 0.03012 0.06323 0.02051 21 3S 0.05679 -0.00462 0.12746 -0.02077 0.05045 22 3PX 0.04483 -0.01745 0.06856 0.07650 0.01191 23 3PY -0.06606 -0.01506 -0.00333 0.00909 0.07170 24 3PZ -0.00054 0.04519 0.01258 0.02786 0.01042 25 4XX -0.00073 0.00463 -0.00655 -0.00162 -0.02056 26 4YY 0.00333 -0.00114 0.00499 0.00218 0.00871 27 4ZZ -0.00007 -0.00140 -0.00135 0.00253 0.00128 28 4XY 0.00463 0.00250 -0.02949 -0.00818 0.01069 29 4XZ 0.00072 -0.00902 -0.00319 -0.00413 -0.00241 30 4YZ 0.00019 0.00242 -0.00327 0.00035 0.00127 31 3 H 1S 0.14365 -0.00173 -0.19420 0.08174 -0.13052 32 2S 0.08832 -0.00011 -0.15464 0.06761 -0.13734 33 4 H 1S 0.14357 -0.00172 0.19404 0.08208 -0.13054 34 2S 0.08829 -0.00009 0.15452 0.06790 -0.13737 35 5 O 1S -0.03121 0.00690 0.01717 -0.02555 -0.04733 36 2S 0.07136 -0.01198 -0.03807 0.05662 0.09374 37 2PX -0.00944 0.06527 -0.25767 -0.27558 -0.11560 38 2PY -0.20375 -0.02944 0.03184 0.03260 -0.26730 39 2PZ -0.01507 0.22646 0.03571 0.05316 0.00216 40 3S 0.10316 -0.03695 -0.08377 0.11279 0.22075 41 3PX -0.01262 0.03146 -0.13207 -0.14934 -0.07828 42 3PY -0.11914 -0.02145 0.00897 0.01290 -0.16483 43 3PZ -0.00687 0.13109 0.01971 0.03430 0.00425 44 4XX 0.01156 0.00067 0.00281 -0.01062 -0.00120 45 4YY -0.01792 -0.00288 0.00190 0.00273 -0.01970 46 4ZZ 0.00381 0.00648 0.00214 -0.00012 -0.00085 47 4XY -0.01112 0.00180 -0.01112 -0.01103 -0.00021 48 4XZ -0.00059 0.00137 -0.00129 -0.00075 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69 2PZ 0.00318 0.37798 -0.00008 0.00283 0.05763 70 3S 0.04727 0.03470 0.00007 -0.06996 -0.11121 71 3PX -0.07521 0.01876 0.00007 0.12326 -0.06821 72 3PY -0.00014 0.00003 -0.09766 0.00011 -0.00006 73 3PZ -0.00759 0.16043 -0.00003 0.00379 0.02501 74 4XX -0.01354 -0.00290 0.00006 -0.01456 -0.01271 75 4YY -0.00145 -0.00410 -0.00007 0.03467 0.01136 76 4ZZ 0.01121 0.00720 0.00002 -0.02048 0.00410 77 4XY -0.00003 0.00000 -0.00968 -0.00009 -0.00008 78 4XZ 0.00622 -0.00360 0.00001 -0.00762 0.00346 79 4YZ 0.00001 0.00001 0.00378 -0.00001 0.00001 80 8 H 1S 0.05151 0.18262 0.00006 -0.09979 0.01936 81 2S 0.03899 0.11023 0.00005 -0.06989 0.03695 82 9 H 1S 0.08951 -0.12554 0.00023 -0.17820 -0.00047 83 2S 0.05170 -0.07361 0.00017 -0.12827 0.02086 16 17 18 19 20 O O O O V Eigenvalues -- -0.36717 -0.35245 -0.33765 -0.19597 0.03791 1 1 C 1S 0.02632 0.00464 0.01818 -0.00157 0.00200 2 2S -0.05968 -0.01243 -0.04306 0.01033 -0.00078 3 2PX 0.10215 0.05386 0.01842 0.01736 0.01994 4 2PY -0.00167 -0.01185 0.00219 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0.44510 0.48526 65 7 C 1S 0.00005 0.00006 -0.00926 0.00001 -0.00093 66 2S 0.00076 0.00167 -0.34047 -0.00022 -0.05710 67 2PX 0.00001 0.00017 -0.07187 -0.00001 -0.06787 68 2PY 0.05791 0.05022 0.00005 -0.03521 -0.00029 69 2PZ 0.00008 0.00011 0.00981 0.00017 -0.01443 70 3S -0.00152 -0.00282 0.50049 -0.00002 -0.05753 71 3PX -0.00117 -0.00237 0.45908 0.00025 -0.07883 72 3PY 0.01883 0.07278 0.00133 -0.05350 -0.00024 73 3PZ -0.00012 -0.00048 0.22533 -0.00011 0.26068 74 4XX -0.00057 -0.00168 0.24059 -0.00024 0.16342 75 4YY -0.00024 -0.00074 0.21727 0.00013 0.03916 76 4ZZ 0.00079 0.00230 -0.43880 0.00011 -0.19167 77 4XY 0.01620 0.21658 0.00124 0.02992 0.00050 78 4XZ -0.00060 -0.00144 0.12086 -0.00169 0.83908 79 4YZ 0.29639 0.55171 0.00174 0.47582 0.00274 80 8 H 1S -0.00030 -0.00102 0.16138 -0.00031 0.28658 81 2S 0.00021 0.00071 -0.17859 0.00018 -0.22964 82 9 H 1S -0.00010 -0.00042 0.07630 0.00046 -0.39212 83 2S -0.00014 -0.00036 0.13490 -0.00019 0.24322 71 72 73 74 75 V V V V V Eigenvalues -- 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0.00000 0.00000 0.00000 0.73078 56 3PX 0.00000 0.14012 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21196 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.29538 0.00000 59 4XX 0.00163 0.00000 0.00000 0.00000 0.00144 60 4YY -0.00420 0.00000 0.00000 0.00000 -0.01155 61 4ZZ -0.00580 0.00000 0.00000 0.00000 -0.00791 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.00001 -0.00009 -0.00021 -0.00001 0.00082 66 2S 0.00018 0.00483 0.01233 0.00034 -0.01385 67 2PX 0.00441 0.00352 0.02057 0.00038 0.00614 68 2PY 0.00806 0.01923 0.02332 0.00104 0.00759 69 2PZ 0.00023 0.00046 0.00117 -0.00013 0.00028 70 3S -0.01614 0.00292 0.00987 0.00015 -0.05950 71 3PX -0.00176 -0.00126 0.00764 -0.00001 -0.00507 72 3PY 0.00059 0.00876 0.00080 0.00066 -0.00337 73 3PZ 0.00005 0.00011 0.00042 0.00835 -0.00001 74 4XX -0.00017 -0.00038 0.00128 0.00009 -0.00169 75 4YY 0.00199 0.00280 -0.00047 0.00028 0.00612 76 4ZZ -0.00018 -0.00023 -0.00029 0.00010 -0.00141 77 4XY 0.00188 0.00066 0.00440 0.00021 0.00141 78 4XZ 0.00006 0.00002 0.00019 0.00099 0.00006 79 4YZ 0.00014 0.00020 0.00029 0.00130 0.00016 80 8 H 1S -0.00004 -0.00006 -0.00003 -0.00020 -0.00156 81 2S -0.00033 -0.00116 -0.00104 -0.00635 -0.00155 82 9 H 1S -0.00005 -0.00011 -0.00004 -0.00006 -0.00200 83 2S -0.00106 -0.00199 -0.00111 -0.00176 -0.00491 56 57 58 59 60 56 3PX 0.14747 57 3PY 0.00000 0.27060 58 3PZ 0.00000 0.00000 0.42627 59 4XX 0.00000 0.00000 0.00000 0.00097 60 4YY 0.00000 0.00000 0.00000 -0.00013 0.00295 61 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00010 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.00064 -0.00294 -0.00006 -0.00001 -0.00016 66 2S 0.00635 0.02885 0.00074 0.00002 0.00279 67 2PX -0.00103 0.02780 0.00043 -0.00055 0.00349 68 2PY 0.01977 0.01987 0.00142 -0.00034 0.00194 69 2PZ 0.00053 0.00174 -0.00479 0.00004 0.00021 70 3S 0.00180 0.02174 0.00013 0.00023 0.00284 71 3PX -0.00383 0.01186 -0.00024 -0.00072 0.00156 72 3PY 0.01160 -0.00005 0.00114 -0.00019 0.00030 73 3PZ 0.00005 0.00072 0.02066 0.00002 0.00009 74 4XX -0.00102 0.00259 0.00021 0.00001 0.00022 75 4YY 0.00382 -0.00075 0.00053 -0.00019 -0.00005 76 4ZZ -0.00112 -0.00141 -0.00018 0.00003 -0.00007 77 4XY -0.00001 0.00183 0.00014 0.00000 0.00030 78 4XZ 0.00000 0.00012 0.00202 -0.00001 0.00003 79 4YZ 0.00011 0.00013 0.00240 0.00000 0.00002 80 8 H 1S -0.00136 -0.00061 -0.00521 0.00001 0.00000 81 2S -0.00402 -0.00347 -0.02726 0.00008 -0.00024 82 9 H 1S -0.00198 -0.00049 -0.00158 0.00009 0.00000 83 2S -0.00508 -0.00319 -0.00749 0.00058 -0.00024 61 62 63 64 65 61 4ZZ 0.00070 62 4XY 0.00000 0.00164 63 4XZ 0.00000 0.00000 0.00061 64 4YZ 0.00000 0.00000 0.00000 0.00148 65 7 C 1S 0.00000 -0.00012 0.00000 -0.00001 2.04976 66 2S -0.00015 0.00148 0.00005 0.00013 -0.01428 67 2PX -0.00021 0.00008 0.00002 0.00017 0.00000 68 2PY -0.00019 0.00104 0.00005 0.00017 0.00000 69 2PZ 0.00002 0.00008 0.00053 0.00071 0.00000 70 3S 0.00012 0.00049 0.00002 0.00004 -0.02759 71 3PX -0.00002 -0.00001 0.00000 0.00002 0.00000 72 3PY 0.00021 0.00009 0.00001 0.00001 0.00000 73 3PZ -0.00005 0.00001 0.00015 0.00060 0.00000 74 4XX -0.00001 -0.00007 -0.00001 0.00001 -0.00137 75 4YY -0.00002 0.00019 0.00000 0.00002 -0.00104 76 4ZZ 0.00001 -0.00003 0.00000 0.00001 -0.00144 77 4XY -0.00004 0.00000 0.00000 0.00004 0.00000 78 4XZ 0.00000 0.00000 -0.00003 0.00008 0.00000 79 4YZ 0.00001 0.00001 -0.00006 0.00011 0.00000 80 8 H 1S 0.00001 0.00001 0.00006 0.00001 -0.00182 81 2S 0.00007 -0.00003 0.00018 -0.00013 -0.00085 82 9 H 1S 0.00000 0.00003 0.00003 0.00001 -0.00196 83 2S 0.00003 -0.00001 0.00011 -0.00002 -0.00124 66 67 68 69 70 66 2S 0.34358 67 2PX 0.00000 0.38766 68 2PY 0.00000 0.00000 0.29292 69 2PZ 0.00000 0.00000 0.00000 0.46469 70 3S 0.21064 0.00000 0.00000 0.00000 0.22948 71 3PX 0.00000 0.07932 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.04055 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08914 0.00000 74 4XX -0.00040 0.00000 0.00000 0.00000 -0.00019 75 4YY -0.00720 0.00000 0.00000 0.00000 -0.00808 76 4ZZ 0.00030 0.00000 0.00000 0.00000 0.00370 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03187 0.01040 0.00000 0.08883 0.04370 81 2S 0.01295 0.00496 0.00000 0.05668 0.02820 82 9 H 1S 0.03449 0.05332 0.00000 0.04933 0.03979 83 2S 0.01861 0.02813 0.00000 0.03103 0.02221 71 72 73 74 75 71 3PX 0.05582 72 3PY 0.00000 0.02630 73 3PZ 0.00000 0.00000 0.06716 74 4XX 0.00000 0.00000 0.00000 0.00181 75 4YY 0.00000 0.00000 0.00000 -0.00029 0.00351 76 4ZZ 0.00000 0.00000 0.00000 -0.00007 -0.00062 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00514 0.00000 0.03715 -0.00097 -0.00150 81 2S 0.00234 0.00000 0.02414 -0.00240 -0.00365 82 9 H 1S 0.03053 0.00000 0.01891 0.00195 -0.00135 83 2S 0.02519 0.00000 0.01466 0.00267 -0.00206 76 77 78 79 80 76 4ZZ 0.00233 77 4XY 0.00000 0.00343 78 4XZ 0.00000 0.00000 0.00286 79 4YZ 0.00000 0.00000 0.00000 0.00164 80 8 H 1S 0.00655 0.00000 0.00263 0.00000 0.22358 81 2S 0.00691 0.00000 0.00088 0.00000 0.12288 82 9 H 1S 0.00045 0.00000 0.00545 0.00000 -0.00069 83 2S -0.00080 0.00000 0.00134 0.00000 -0.01113 81 82 83 81 2S 0.20442 82 9 H 1S -0.01206 0.22295 83 2S -0.04309 0.11006 0.15016 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70770 3 2PX 0.62514 4 2PY 0.77101 5 2PZ 0.64306 6 3S 0.44925 7 3PX 0.11657 8 3PY 0.16244 9 3PZ 0.43850 10 4XX 0.01373 11 4YY 0.00879 12 4ZZ -0.02627 13 4XY 0.02043 14 4XZ 0.00898 15 4YZ 0.00896 16 2 C 1S 1.99166 17 2S 0.70771 18 2PX 0.62585 19 2PY 0.77057 20 2PZ 0.64289 21 3S 0.44911 22 3PX 0.11681 23 3PY 0.16213 24 3PZ 0.43833 25 4XX 0.01378 26 4YY 0.00870 27 4ZZ -0.02627 28 4XY 0.02048 29 4XZ 0.00895 30 4YZ 0.00900 31 3 H 1S 0.52713 32 2S 0.30801 33 4 H 1S 0.52713 34 2S 0.30799 35 5 O 1S 1.99238 36 2S 0.90237 37 2PX 0.81744 38 2PY 0.96254 39 2PZ 1.13049 40 3S 1.00052 41 3PX 0.40371 42 3PY 0.56029 43 3PZ 0.68728 44 4XX 0.01030 45 4YY -0.00011 46 4ZZ -0.01418 47 4XY 0.01077 48 4XZ 0.00485 49 4YZ 0.00407 50 6 O 1S 1.99238 51 2S 0.90235 52 2PX 0.81778 53 2PY 0.96220 54 2PZ 1.13060 55 3S 1.00043 56 3PX 0.40415 57 3PY 0.55974 58 3PZ 0.68729 59 4XX 0.01030 60 4YY -0.00006 61 4ZZ -0.01417 62 4XY 0.01073 63 4XZ 0.00485 64 4YZ 0.00407 65 7 C 1S 1.99194 66 2S 0.71050 67 2PX 0.67262 68 2PY 0.53055 69 2PZ 0.77997 70 3S 0.45822 71 3PX 0.18295 72 3PY 0.09874 73 3PZ 0.29797 74 4XX 0.00609 75 4YY 0.00370 76 4ZZ 0.00872 77 4XY 0.02468 78 4XZ 0.02005 79 4YZ 0.01139 80 8 H 1S 0.53982 81 2S 0.32561 82 9 H 1S 0.53977 83 2S 0.30143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824864 0.629308 0.372539 -0.041801 -0.046137 0.249779 2 C 0.629308 4.824463 -0.041785 0.372559 0.249830 -0.046072 3 H 0.372539 -0.041785 0.529466 0.000924 0.002675 -0.034812 4 H -0.041801 0.372559 0.000924 0.529470 -0.034827 0.002672 5 O -0.046137 0.249830 0.002675 -0.034827 8.165941 -0.042692 6 O 0.249779 -0.046072 -0.034812 0.002672 -0.042692 8.165769 7 C -0.060700 -0.060685 0.006378 0.006379 0.264324 0.264472 8 H 0.007501 0.007506 -0.000051 -0.000051 -0.054157 -0.054219 9 H 0.004578 0.004575 -0.000198 -0.000197 -0.032227 -0.032251 7 8 9 1 C -0.060700 0.007501 0.004578 2 C -0.060685 0.007506 0.004575 3 H 0.006378 -0.000051 -0.000198 4 H 0.006379 -0.000051 -0.000197 5 O 0.264324 -0.054157 -0.032227 6 O 0.264472 -0.054219 -0.032251 7 C 4.655135 0.352130 0.370667 8 H 0.352130 0.673745 -0.066969 9 H 0.370667 -0.066969 0.593220 Mulliken charges: 1 1 C 0.060069 2 C 0.060302 3 H 0.164863 4 H 0.164873 5 O -0.472731 6 O -0.472644 7 C 0.201901 8 H 0.134565 9 H 0.158802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224932 2 C 0.225175 5 O -0.472731 6 O -0.472644 7 C 0.495268 APT charges: 1 1 C 0.237347 2 C 0.237720 3 H 0.082480 4 H 0.082465 5 O -0.633379 6 O -0.633416 7 C 0.769919 8 H -0.097165 9 H -0.045972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.319828 2 C 0.320186 5 O -0.633379 6 O -0.633416 7 C 0.626781 Electronic spatial extent (au): = 296.4267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5952 Y= 0.0011 Z= 0.3888 Tot= 0.7110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8543 ZZ= -29.5577 XY= 0.0127 XZ= 0.1012 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0342 ZZ= -1.7375 XY= 0.0127 XZ= 0.1012 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1045 YYY= 0.0329 ZZZ= -0.8363 XYY= 6.3080 XXY= -0.0264 XXZ= -0.3985 XZZ= -3.2704 YZZ= -0.0063 YYZ= 0.3656 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6343 YYYY= -155.0384 ZZZZ= -35.1828 XXXY= -0.0317 XXXZ= 3.0536 YYYX= 0.0348 YYYZ= -0.0015 ZZZX= -0.1106 ZZZY= 0.0000 XXYY= -46.7582 XXZZ= -36.6558 YYZZ= -32.2979 XXYZ= 0.0030 YYXZ= 0.0886 ZZXY= -0.0052 N-N= 1.776629896754D+02 E-N=-9.803316387259D+02 KE= 2.647882285785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176762 29.026978 2 O -19.176750 29.027058 3 O -10.292810 15.888543 4 O -10.235198 15.873860 5 O -10.234297 15.887498 6 O -1.109309 2.289616 7 O -1.013633 2.786192 8 O -0.769473 1.767337 9 O -0.650068 1.926407 10 O -0.613108 1.765024 11 O -0.539375 1.341686 12 O -0.505199 1.277460 13 O -0.452062 1.631244 14 O -0.441387 1.749749 15 O -0.388735 2.034655 16 O -0.367173 2.411803 17 O -0.352448 1.370785 18 O -0.337651 2.362408 19 O -0.195967 1.975810 20 V 0.037908 1.654232 21 V 0.115655 1.810708 22 V 0.119247 1.064279 23 V 0.130549 1.304034 24 V 0.141105 1.848908 25 V 0.166513 1.456442 26 V 0.166823 1.210227 27 V 0.194712 2.514791 28 V 0.324146 1.771114 29 V 0.391442 2.409508 30 V 0.482832 1.804315 31 V 0.518167 2.100228 32 V 0.533250 2.399685 33 V 0.545179 2.660724 34 V 0.580412 1.856019 35 V 0.604282 2.567558 36 V 0.622942 2.168009 37 V 0.668682 2.012198 38 V 0.729445 2.130287 39 V 0.809706 2.683390 40 V 0.827844 2.796697 41 V 0.832699 2.634751 42 V 0.868418 2.432532 43 V 0.898929 2.692038 44 V 0.960026 3.300981 45 V 1.007044 2.497498 46 V 1.034394 2.498975 47 V 1.057419 3.078916 48 V 1.059570 2.787686 49 V 1.153800 2.738898 50 V 1.213431 2.661579 51 V 1.286888 3.091410 52 V 1.393845 2.491824 53 V 1.441284 2.704922 54 V 1.454620 2.736975 55 V 1.518200 2.852220 56 V 1.571227 2.712023 57 V 1.685276 2.815528 58 V 1.716539 2.747443 59 V 1.860970 3.318448 60 V 1.911289 3.617980 61 V 1.937203 3.621313 62 V 1.979484 3.840800 63 V 1.993252 3.554983 64 V 2.064327 3.604584 65 V 2.142282 3.557118 66 V 2.187198 3.889635 67 V 2.242781 3.531612 68 V 2.267558 3.591467 69 V 2.377997 3.637169 70 V 2.420401 3.728276 71 V 2.522443 3.775686 72 V 2.551403 4.350420 73 V 2.689638 4.423529 74 V 2.715614 4.283545 75 V 2.728519 4.876618 76 V 2.868714 4.609146 77 V 2.904372 4.699641 78 V 3.102603 4.777046 79 V 3.911241 10.626540 80 V 4.029198 11.035109 81 V 4.145956 10.298457 82 V 4.293967 10.139730 83 V 4.337268 10.004291 Total kinetic energy from orbitals= 2.647882285785D+02 Exact polarizability: 40.128 0.004 37.498 -0.075 0.000 22.091 Approx polarizability: 51.837 -0.030 68.280 0.492 0.002 30.558 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 --- -6.3890 -0.0018 -0.0013 -0.0012 6.6039 10.4305 Low frequencies --- 152.9281 509.6819 715.6025 Diagonal vibrational polarizability: 4.9473406 3.8901129 16.5341266 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.9273 509.6819 715.6025 Red. masses -- 2.6191 4.5502 1.4556 Frc consts -- 0.0361 0.6964 0.4392 IR Inten -- 11.3105 0.1351 43.7866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 2 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 3 1 -0.03 0.00 0.21 -0.03 0.01 0.58 0.01 0.05 -0.69 4 1 -0.03 0.00 0.21 0.03 0.01 -0.58 0.01 -0.05 -0.69 5 8 -0.01 0.02 -0.18 0.01 -0.03 0.18 0.00 0.09 -0.02 6 8 -0.01 -0.02 -0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 7 6 0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 -0.01 8 1 0.55 0.00 0.37 0.00 0.13 0.00 -0.07 0.00 -0.01 9 1 -0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 4 5 6 A A A Frequencies -- 724.7295 780.3657 885.3375 Red. masses -- 3.5712 1.2721 8.1771 Frc consts -- 1.1051 0.4564 3.7763 IR Inten -- 13.4666 0.1981 16.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.07 0.00 -0.01 -0.11 0.19 0.33 0.00 2 6 0.11 0.01 -0.07 0.00 -0.01 0.11 -0.19 0.33 0.00 3 1 -0.13 0.21 0.53 -0.06 0.01 0.69 0.20 0.34 0.16 4 1 -0.13 -0.21 0.53 0.06 0.01 -0.70 -0.20 0.34 -0.16 5 8 -0.01 0.26 0.00 0.01 0.00 0.01 -0.28 -0.18 0.00 6 8 -0.01 -0.26 0.00 -0.01 0.00 -0.01 0.28 -0.18 0.00 7 6 -0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 8 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 9 1 -0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.25 0.00 7 8 9 A A A Frequencies -- 944.0077 1008.6993 1023.8708 Red. masses -- 3.4656 4.6366 5.4045 Frc consts -- 1.8196 2.7795 3.3381 IR Inten -- 90.7985 15.7534 15.8123 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 0.33 0.03 -0.01 0.21 0.00 0.02 2 6 -0.05 -0.03 -0.02 -0.31 0.03 0.01 0.23 0.00 0.02 3 1 0.33 -0.32 0.10 0.50 -0.16 -0.01 0.31 -0.08 -0.01 4 1 -0.33 -0.32 -0.10 -0.49 -0.16 0.01 0.33 0.09 -0.01 5 8 -0.02 0.19 0.04 0.19 -0.05 0.00 0.01 -0.16 -0.07 6 8 0.01 0.19 -0.04 -0.19 -0.05 0.00 0.02 0.17 -0.07 7 6 0.00 -0.34 0.00 -0.01 0.14 0.00 -0.45 -0.01 0.12 8 1 0.00 -0.18 0.00 -0.01 -0.38 0.00 -0.49 0.01 0.08 9 1 0.00 -0.58 0.00 -0.01 -0.11 0.00 -0.39 0.00 0.05 10 11 12 A A A Frequencies -- 1120.9340 1167.2417 1205.3878 Red. masses -- 1.7711 1.5629 2.3169 Frc consts -- 1.3112 1.2546 1.9834 IR Inten -- 34.3836 14.5557 170.8932 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.01 -0.02 -0.03 -0.01 -0.11 0.02 -0.01 2 6 0.11 -0.06 0.01 -0.02 0.03 -0.01 -0.11 -0.02 -0.01 3 1 -0.31 0.54 -0.03 0.13 -0.20 0.03 -0.50 0.43 -0.04 4 1 -0.31 -0.54 -0.03 0.13 0.20 0.03 -0.50 -0.44 -0.04 5 8 -0.09 -0.04 0.02 0.04 0.03 0.05 0.17 -0.02 0.00 6 8 -0.08 0.04 0.02 0.04 -0.03 0.05 0.17 0.02 0.00 7 6 0.04 0.00 -0.09 -0.09 0.00 -0.16 -0.12 0.00 0.03 8 1 0.32 0.00 0.01 0.58 0.00 0.09 -0.05 0.00 0.05 9 1 -0.19 0.00 0.16 -0.59 0.00 0.37 -0.10 -0.01 0.02 13 14 15 A A A Frequencies -- 1220.7510 1315.5813 1466.6260 Red. masses -- 1.0791 1.2804 1.3624 Frc consts -- 0.9475 1.3056 1.7266 IR Inten -- 0.7548 2.4761 8.2928 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 2 6 -0.03 0.00 -0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 3 1 -0.06 0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 4 1 0.06 0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 5 8 -0.01 -0.01 -0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 6 8 0.01 -0.02 0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 9 1 0.00 -0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 16 17 18 A A A Frequencies -- 1567.2319 1702.5244 2973.8212 Red. masses -- 1.1056 5.8132 1.0725 Frc consts -- 1.6000 9.9277 5.5881 IR Inten -- 7.2562 29.5804 125.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.46 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.52 -0.04 0.05 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.52 0.04 0.05 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 6 8 0.01 0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 7 6 0.09 0.00 -0.02 -0.03 0.00 -0.01 0.04 0.00 -0.07 8 1 -0.65 0.00 -0.27 -0.04 0.00 0.00 -0.33 0.00 0.92 9 1 -0.45 0.00 0.54 -0.07 0.00 0.03 -0.11 0.00 -0.13 19 20 21 A A A Frequencies -- 3116.1621 3300.7399 3326.1078 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2798 6.9873 7.2547 IR Inten -- 50.1592 1.4532 1.6037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 1 -0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 4 1 -0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.59510 210.83451 397.23365 X -0.00565 0.99997 -0.00426 Y 0.99998 0.00565 -0.00002 Z 0.00000 0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42964 0.41081 0.21804 Rotational constants (GHZ): 8.95231 8.55999 4.54327 Zero-point vibrational energy 180805.6 (Joules/Mol) 43.21357 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.03 733.32 1029.59 1042.72 1122.77 (Kelvin) 1273.80 1358.21 1451.29 1473.12 1612.77 1679.40 1734.28 1756.39 1892.83 2110.15 2254.89 2449.55 4278.66 4483.46 4749.02 4785.52 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073115 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041838 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.736 Vibration 1 0.619 1.899 2.635 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.569922D-19 -19.244184 -44.311372 Total V=0 0.270112D+13 12.431544 28.624688 Vib (Bot) 0.510024D-31 -31.292410 -72.053436 Vib (Bot) 1 0.132479D+01 0.122146 0.281252 Vib (Bot) 2 0.319681D+00 -0.495283 -1.140432 Vib (V=0) 0.241723D+01 0.383318 0.882623 Vib (V=0) 1 0.191600D+01 0.282396 0.650241 Vib (V=0) 2 0.109346D+01 0.038803 0.089348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465136D+05 4.667580 10.747501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078395 -0.000067584 -0.000020332 2 6 -0.000018023 -0.000022131 0.000008755 3 1 -0.000001140 0.000011738 -0.000007850 4 1 0.000006463 -0.000019951 0.000021528 5 8 -0.000091293 -0.000077052 -0.000035377 6 8 0.000198555 -0.000007872 0.000112633 7 6 0.000066874 0.000159023 -0.000081768 8 1 -0.000044728 0.000025721 -0.000009672 9 1 -0.000038312 -0.000001891 0.000012083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198555 RMS 0.000067120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137288 RMS 0.000042400 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 --- 0.00283 0.01130 0.02190 0.03492 0.08370 Eigenvalues --- 0.09253 0.10351 0.10682 0.11507 0.12083 Eigenvalues --- 0.20762 0.26510 0.26675 0.29223 0.32183 Eigenvalues --- 0.34993 0.37895 0.38480 0.38960 0.42450 Eigenvalues --- 0.58833 Angle between quadratic step and forces= 68.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053313 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51358 -0.00002 0.00000 -0.00004 -0.00004 2.51355 R2 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R3 2.62610 -0.00014 0.00000 -0.00050 -0.00050 2.62560 R4 2.03790 -0.00001 0.00000 -0.00003 -0.00003 2.03787 R5 2.62546 0.00004 0.00000 0.00014 0.00014 2.62560 R6 2.69901 -0.00012 0.00000 -0.00051 -0.00051 2.69849 R7 2.69789 0.00014 0.00000 0.00060 0.00060 2.69849 R8 2.08614 0.00001 0.00000 0.00002 0.00002 2.08616 R9 2.06604 0.00004 0.00000 0.00016 0.00016 2.06620 A1 2.31378 0.00000 0.00000 -0.00020 -0.00020 2.31358 A2 1.92799 -0.00002 0.00000 0.00007 0.00007 1.92806 A3 2.04049 0.00002 0.00000 0.00013 0.00013 2.04062 A4 2.31371 -0.00004 0.00000 -0.00013 -0.00013 2.31358 A5 1.92807 0.00003 0.00000 -0.00001 -0.00001 1.92806 A6 2.04049 0.00001 0.00000 0.00013 0.00013 2.04062 A7 1.81599 -0.00001 0.00000 0.00021 0.00021 1.81621 A8 1.81608 0.00003 0.00000 0.00012 0.00012 1.81621 A9 1.87476 -0.00003 0.00000 -0.00004 -0.00004 1.87472 A10 1.90991 0.00001 0.00000 0.00028 0.00028 1.91019 A11 1.91579 0.00000 0.00000 0.00016 0.00016 1.91594 A12 1.90995 0.00004 0.00000 0.00023 0.00023 1.91019 A13 1.91622 0.00000 0.00000 -0.00027 -0.00027 1.91594 A14 1.93617 -0.00003 0.00000 -0.00034 -0.00034 1.93583 D1 0.00045 -0.00001 0.00000 -0.00045 -0.00045 0.00000 D2 -3.09256 0.00000 0.00000 -0.00025 -0.00025 -3.09281 D3 3.09325 -0.00002 0.00000 -0.00044 -0.00044 3.09281 D4 0.00025 -0.00002 0.00000 -0.00025 -0.00025 0.00000 D5 0.19879 0.00001 0.00000 -0.00041 -0.00041 0.19838 D6 -2.98309 0.00000 0.00000 -0.00042 -0.00042 -2.98350 D7 -0.19909 -0.00001 0.00000 0.00071 0.00071 -0.19839 D8 2.98263 0.00000 0.00000 0.00088 0.00088 2.98350 D9 0.31824 0.00000 0.00000 -0.00101 -0.00101 0.31723 D10 -1.75365 -0.00004 0.00000 -0.00141 -0.00141 -1.75506 D11 2.40090 -0.00002 0.00000 -0.00127 -0.00127 2.39963 D12 -0.31808 -0.00002 0.00000 0.00085 0.00085 -0.31723 D13 1.75378 0.00000 0.00000 0.00128 0.00128 1.75506 D14 -2.40046 -0.00001 0.00000 0.00084 0.00084 -2.39962 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001967 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.567871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C3H4O2|EM2815|07-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.9610566558,-0.5457093814,0.198 3896367|C,0.9951922416,0.770008266,0.0061087306|H,1.7227892117,-1.2660 885546,0.4509279131|H,1.7944896907,1.4927743481,0.0474015554|O,-0.2815 881502,1.2579455919,-0.242871906|O,-0.3409715066,-1.0190533145,0.08951 86843|C,-1.0663283801,0.0835656336,-0.4548224524|H,-1.2109031355,-0.07 08910627,-1.5382986184|H,-2.0271620173,0.1835423236,0.0571458366||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.110479|RMSD=2.367e-009|RMSF=6.7 12e-005|ZeroPoint=0.0688652|Thermal=0.0731148|Dipole=0.2633325,-0.0202 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:50:55 2018.